Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_diMethylformamide.com Output=isavuconazole_2113413_wB97XD_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-99071.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= 99073. 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=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.00986 SCF Done: E(RwB97XD) = -1754.31416157 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09317 -24.85580 -24.84586 -19.30323 -14.56037 Alpha occ. eigenvalues -- -14.49873 -14.46758 -14.46487 -14.45842 -10.41144 Alpha occ. eigenvalues -- -10.40978 -10.39855 -10.38920 -10.38056 -10.36925 Alpha occ. eigenvalues -- -10.36233 -10.36213 -10.35683 -10.35542 -10.35300 Alpha occ. eigenvalues -- -10.35229 -10.34216 -10.34065 -10.33805 -10.33056 Alpha occ. eigenvalues -- -10.32980 -10.32706 -10.32241 -10.31849 -10.29439 Alpha occ. eigenvalues -- -8.11179 -6.06098 -6.05717 -6.05412 -1.34105 Alpha occ. eigenvalues -- -1.33588 -1.20602 -1.17207 -1.08771 -1.02573 Alpha occ. eigenvalues -- -1.01986 -1.01014 -0.98457 -0.96318 -0.95076 Alpha occ. eigenvalues -- -0.91377 -0.90919 -0.86857 -0.86424 -0.85816 Alpha occ. eigenvalues -- -0.85083 -0.81986 -0.76095 -0.74557 -0.73851 Alpha occ. eigenvalues -- -0.72339 -0.72042 -0.71512 -0.70539 -0.67676 Alpha occ. eigenvalues -- -0.66272 -0.65545 -0.65183 -0.64467 -0.62935 Alpha occ. eigenvalues -- -0.62743 -0.61147 -0.60339 -0.58543 -0.58201 Alpha occ. eigenvalues -- -0.57584 -0.56629 -0.56101 -0.55582 -0.55172 Alpha occ. eigenvalues -- -0.54179 -0.53646 -0.53139 -0.52609 -0.52491 Alpha occ. eigenvalues -- -0.52219 -0.50935 -0.50531 -0.49807 -0.49514 Alpha occ. eigenvalues -- -0.48917 -0.47661 -0.46699 -0.46589 -0.46343 Alpha occ. eigenvalues -- -0.45584 -0.45285 -0.44400 -0.44234 -0.42346 Alpha occ. eigenvalues -- -0.41577 -0.40974 -0.38767 -0.38244 -0.38016 Alpha occ. eigenvalues -- -0.37470 -0.36706 -0.36210 -0.35436 -0.34970 Alpha occ. eigenvalues -- -0.32921 -0.30963 -0.29326 Alpha virt. eigenvalues -- -0.03336 -0.00150 0.03474 0.05273 0.06558 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.15641 1.17862 1.19070 1.19129 1.19410 Alpha virt. eigenvalues -- 1.21741 1.23008 1.23420 1.25265 1.26477 Alpha virt. eigenvalues -- 1.27496 1.28074 1.28797 1.29221 1.30448 Alpha virt. eigenvalues -- 1.31243 1.31790 1.32446 1.33575 1.35551 Alpha virt. eigenvalues -- 1.36883 1.37610 1.39168 1.39969 1.40479 Alpha virt. eigenvalues -- 1.41720 1.42834 1.43029 1.43515 1.44427 Alpha virt. eigenvalues -- 1.45288 1.45757 1.46077 1.46201 1.47772 Alpha virt. eigenvalues -- 1.48170 1.49303 1.49715 1.50410 1.51205 Alpha virt. eigenvalues -- 1.51722 1.53117 1.53718 1.55444 1.56396 Alpha virt. eigenvalues -- 1.56911 1.58049 1.59367 1.59814 1.59926 Alpha virt. eigenvalues -- 1.60431 1.61041 1.61899 1.62275 1.64686 Alpha virt. eigenvalues -- 1.66427 1.69471 1.71136 1.73205 1.73921 Alpha virt. eigenvalues -- 1.74005 1.75024 1.76490 1.79312 1.80145 Alpha virt. eigenvalues -- 1.80349 1.81605 1.83299 1.83665 1.85206 Alpha virt. eigenvalues -- 1.86086 1.86870 1.88003 1.88435 1.88695 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2.55229 Alpha virt. eigenvalues -- 2.55879 2.56637 2.57319 2.57897 2.58194 Alpha virt. eigenvalues -- 2.58887 2.61452 2.61753 2.62158 2.64546 Alpha virt. eigenvalues -- 2.65300 2.65838 2.67256 2.67574 2.67718 Alpha virt. eigenvalues -- 2.68167 2.69230 2.70375 2.70614 2.71128 Alpha virt. eigenvalues -- 2.72119 2.72593 2.73205 2.75102 2.75662 Alpha virt. eigenvalues -- 2.76098 2.77146 2.78259 2.78614 2.81664 Alpha virt. eigenvalues -- 2.82469 2.84087 2.85393 2.86086 2.87342 Alpha virt. eigenvalues -- 2.88880 2.91172 2.91753 2.91830 2.94193 Alpha virt. eigenvalues -- 2.94595 2.95646 2.97722 2.98576 3.00967 Alpha virt. eigenvalues -- 3.03428 3.04855 3.05779 3.10597 3.12326 Alpha virt. eigenvalues -- 3.13726 3.13788 3.14358 3.17123 3.18188 Alpha virt. eigenvalues -- 3.20762 3.24250 3.26436 3.27713 3.28053 Alpha virt. eigenvalues -- 3.34073 3.34766 3.35046 3.38990 3.44988 Alpha virt. eigenvalues -- 3.48292 3.49501 3.51446 3.54121 3.56062 Alpha virt. eigenvalues -- 3.58299 3.60637 3.61412 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0.000000 -0.000000 0.000000 0.000000 15 C 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000235 0.000003 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.011071 -0.000061 0.000002 0.000000 -0.000015 -0.000017 23 C -0.068882 -0.017837 0.000122 0.000005 -0.000225 0.011123 24 C 0.345960 -0.046983 0.006101 0.000459 0.006262 -0.040942 25 C 4.804664 0.548569 -0.029707 -0.020453 -0.032996 0.502129 26 C 0.548569 4.947450 0.512968 -0.042770 -0.046619 -0.061907 27 C -0.029707 0.512968 4.850267 0.539953 -0.029398 -0.045543 28 C -0.020453 -0.042770 0.539953 4.908160 0.537052 -0.040906 29 C -0.032996 -0.046619 -0.029398 0.537052 4.872916 0.494231 30 C 0.502129 -0.061907 -0.045543 -0.040906 0.494231 4.976784 31 C 0.000889 0.004819 -0.038654 0.241406 -0.038633 0.004446 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000021 -0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004897 0.002367 0.000087 0.000000 0.000002 -0.000191 38 H -0.033381 0.376517 -0.029368 0.003000 0.000480 0.004085 39 H 0.002184 -0.024889 0.381391 -0.038107 0.003397 0.000504 40 H 0.002418 0.000451 0.003465 -0.038909 0.381958 -0.025238 41 H -0.039148 0.004024 0.000423 0.003165 -0.031608 0.379817 42 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 -0.000000 0.001383 -0.000001 0.003257 2 F -0.000000 -0.000000 -0.000000 -0.001108 0.000401 0.000000 3 F 0.000000 0.000000 0.001601 -0.000009 -0.000008 0.000638 4 O 0.000000 0.000006 0.000000 0.007044 0.000000 0.001338 5 H -0.000000 -0.000030 -0.000013 0.000243 -0.000000 -0.000098 6 N 0.000000 -0.037633 -0.027076 0.000000 0.000000 0.000000 7 N 0.000000 -0.044471 0.002464 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004491 -0.038894 0.000010 -0.000000 0.000093 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000001 -0.000117 10 N 0.918580 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405329 0.005083 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005472 0.394552 -0.000000 -0.000000 -0.000001 13 C 0.000000 -0.000105 0.001153 0.000216 0.000000 -0.003779 14 C -0.000000 0.000000 -0.000036 -0.003069 -0.000007 -0.024758 15 C 0.000000 0.000000 0.000062 -0.036367 0.000129 -0.020351 16 C 0.000000 0.000000 -0.000001 0.373533 0.002719 0.002202 17 C 0.000000 -0.000000 -0.000000 -0.023207 -0.041505 0.000083 18 C -0.000000 -0.000000 0.000000 0.004542 0.369934 0.000047 19 C -0.000000 0.000000 0.000000 0.000573 -0.024332 0.000062 20 C 0.000000 0.000000 -0.000015 0.002988 0.003047 -0.007237 21 C -0.000000 0.000000 0.000003 -0.000610 0.000115 0.387594 22 C 0.000000 0.000000 0.000000 0.000941 -0.000007 -0.018519 23 C -0.000000 -0.000000 -0.000000 -0.000072 0.000000 0.000010 24 C -0.000005 0.000000 0.000000 -0.000001 0.000000 0.000438 25 C 0.000889 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 26 C 0.004819 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038654 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241406 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038633 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004446 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.647931 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.486792 -0.000083 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000083 0.455575 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.495843 -0.000086 -0.000098 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.512951 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000098 -0.000002 0.467627 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000183 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004107 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004248 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000168 -0.000000 -0.000000 -0.000000 0.000000 0.000063 42 H 0.000000 0.000004 0.001026 -0.000011 0.000000 0.001222 43 H -0.000000 -0.000001 -0.000009 -0.000008 -0.000000 0.000542 37 38 39 40 41 42 1 S -0.026040 -0.000006 -0.000000 -0.000000 0.000102 -0.000011 2 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.008896 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002639 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000054 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000206 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003309 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.033947 9 N 0.003903 0.000022 0.000001 -0.000004 0.016269 -0.000003 10 N 0.000000 -0.000000 0.000521 0.000508 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000220 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002133 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.385131 14 C -0.000002 0.000000 -0.000000 -0.000000 0.000001 -0.026929 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000914 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000191 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000003 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000102 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000458 21 C -0.000059 0.000000 0.000000 -0.000000 -0.000029 0.000810 22 C 0.001970 -0.000002 -0.000000 0.000000 -0.000287 0.000239 23 C 0.364100 0.004314 0.000003 0.000001 0.000585 -0.000000 24 C -0.005117 -0.009019 -0.000148 -0.000144 -0.009735 0.000000 25 C -0.004897 -0.033381 0.002184 0.002418 -0.039148 0.000000 26 C 0.002367 0.376517 -0.024889 0.000451 0.004024 -0.000000 27 C 0.000087 -0.029368 0.381391 0.003465 0.000423 -0.000000 28 C 0.000000 0.003000 -0.038107 -0.038909 0.003165 0.000000 29 C 0.000002 0.000480 0.003397 0.381958 -0.031608 -0.000000 30 C -0.000191 0.004085 0.000504 -0.025238 0.379817 -0.000000 31 C 0.000000 -0.000183 -0.004107 -0.004248 -0.000168 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001026 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000011 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000063 0.001222 37 H 0.458674 0.001803 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001803 0.527574 -0.003646 0.000013 -0.000118 0.000000 39 H -0.000001 -0.003646 0.508111 -0.000118 0.000013 0.000000 40 H 0.000000 0.000013 -0.000118 0.510056 -0.003667 0.000000 41 H -0.000008 -0.000118 0.000013 -0.003667 0.517118 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490396 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018217 43 1 S 0.000054 2 F -0.000000 3 F 0.000269 4 O 0.000207 5 H 0.000080 6 N -0.000135 7 N 0.000199 8 N -0.041036 9 N -0.000003 10 N 0.000000 11 C 0.000118 12 C 0.000955 13 C 0.389423 14 C -0.041113 15 C 0.005094 16 C -0.000075 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000072 21 C -0.003872 22 C -0.000054 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000009 34 H -0.000008 35 H -0.000000 36 H 0.000542 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018217 43 H 0.504544 Mulliken charges: 1 1 S 0.323529 2 F -0.297759 3 F -0.287556 4 O -0.574787 5 H 0.366402 6 N -0.513583 7 N -0.334315 8 N -0.265022 9 N -0.493355 10 N -0.517534 11 C 0.208679 12 C 0.272598 13 C -0.111255 14 C 0.313413 15 C -0.137510 16 C -0.147262 17 C 0.333393 18 C -0.175280 19 C -0.150592 20 C 0.348224 21 C -0.167073 22 C 0.096123 23 C -0.391065 24 C 0.256153 25 C 0.069891 26 C -0.160738 27 C -0.122124 28 C 0.044747 29 C -0.117668 30 C -0.150100 31 C 0.267927 32 H 0.180228 33 H 0.204608 34 H 0.177302 35 H 0.176652 36 H 0.209764 37 H 0.203409 38 H 0.157916 39 H 0.174894 40 H 0.173457 41 H 0.163190 42 H 0.189119 43 H 0.202964 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323529 2 F -0.297759 3 F -0.287556 4 O -0.208386 6 N -0.513583 7 N -0.334315 8 N -0.265022 9 N -0.493355 10 N -0.517534 11 C 0.388906 12 C 0.477206 13 C 0.280827 14 C 0.313413 15 C -0.137510 16 C 0.030040 17 C 0.333393 18 C 0.001372 19 C -0.150592 20 C 0.348224 21 C 0.042691 22 C 0.096123 23 C -0.187657 24 C 0.256153 25 C 0.069891 26 C -0.002821 27 C 0.052770 28 C 0.044747 29 C 0.055789 30 C 0.013091 31 C 0.267927 Electronic spatial extent (au): = 100004.1299 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3868 Y= -5.0548 Z= -2.9560 Tot= 6.7646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.2320 YY= -248.7419 ZZ= -297.6928 XY= 26.5198 XZ= 33.6354 YZ= -73.6457 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.9902 YY= -14.5197 ZZ= -63.4706 XY= 26.5198 XZ= 33.6354 YZ= -73.6457 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -942.0987 YYY= -4821.8406 ZZZ= -6298.9962 XYY= -160.3395 XXY= -1165.6353 XXZ= -1068.7507 XZZ= -105.2317 YZZ= -2986.3359 YYZ= -2136.9680 XYZ= 306.3078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7361.7235 YYYY= -71506.1019 ZZZZ= -116889.6662 XXXY= -6671.3055 XXXZ= -3740.2028 YYYX= -6457.9540 YYYZ= -37777.6434 ZZZX= -1935.8140 ZZZY= -59040.3860 XXYY= -10424.4735 XXZZ= -12130.1549 YYZZ= -39660.8585 XXYZ= -8082.1551 YYXZ= 1088.3930 ZZXY= 3.8531 N-N= 2.860738505755D+03 E-N=-9.827523699045D+03 KE= 1.741411090313D+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 -0.000453716 0.000970526 0.001174650 2 9 -0.002327543 -0.000829863 -0.000757190 3 9 -0.002211985 0.000552616 0.000829985 4 8 -0.000401989 -0.000162559 -0.003225221 5 1 -0.000700073 0.000682235 0.002772090 6 7 -0.000489039 -0.000659394 -0.001740629 7 7 0.000878381 0.001153039 -0.001163816 8 7 -0.000110492 0.000724973 -0.002587796 9 7 0.000138751 0.001235894 0.000240606 10 7 -0.000379485 0.000593726 0.001302463 11 6 -0.001828632 -0.003579173 -0.001342730 12 6 0.000637110 0.002303855 0.005458888 13 6 0.001275523 0.001185366 0.001594922 14 6 0.002179915 -0.001528093 0.001459200 15 6 -0.001919918 0.001204258 -0.001712959 16 6 0.000781011 0.000307896 0.000317302 17 6 0.002451719 0.001795997 0.001124599 18 6 -0.002272795 -0.002424674 0.000849348 19 6 0.001066243 0.004668501 -0.000506591 20 6 0.001958898 -0.004411100 -0.000427586 21 6 0.001548087 0.000016010 -0.000135622 22 6 0.000438924 -0.000171118 -0.001991675 23 6 -0.000792560 -0.000990962 0.000934873 24 6 -0.000153811 -0.000917013 -0.000357757 25 6 -0.000134412 0.000094203 0.000060946 26 6 -0.000310122 -0.001713228 0.000202840 27 6 -0.000715804 -0.001138610 0.001278082 28 6 0.000204621 -0.000302845 -0.000736114 29 6 0.000406603 0.002357643 0.000288943 30 6 0.000135904 0.000521091 -0.000014473 31 6 0.000641389 -0.000850864 -0.002118775 32 1 -0.000059227 -0.000089837 0.000265949 33 1 0.000270209 -0.000638805 0.000404564 34 1 0.000244278 0.000094281 0.000176447 35 1 0.000018789 0.000005616 -0.000726828 36 1 0.000087917 -0.000541047 -0.000662231 37 1 0.000354135 0.000011799 -0.000307525 38 1 -0.000112134 0.000686285 0.000344903 39 1 0.000222996 -0.000195224 -0.000722307 40 1 0.000137852 -0.000343351 -0.000550742 41 1 -0.000300969 0.000278163 0.000733055 42 1 0.000131531 -0.000953176 0.000214314 43 1 -0.000536080 0.000996961 -0.000240404 ------------------------------------------------------------------- Cartesian Forces: Max 0.005458888 RMS 0.001348540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004034227 RMS 0.000783377 Search for a local minimum. Step number 1 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00527 0.01006 0.01069 0.01089 0.01216 Eigenvalues --- 0.01431 0.01565 0.01612 0.01612 0.01642 Eigenvalues --- 0.01705 0.01772 0.01786 0.01908 0.01977 Eigenvalues --- 0.02010 0.02098 0.02105 0.02106 0.02153 Eigenvalues --- 0.02158 0.02176 0.02187 0.02188 0.02211 Eigenvalues --- 0.02213 0.02217 0.02263 0.02383 0.02460 Eigenvalues --- 0.02495 0.02545 0.02545 0.02575 0.02595 Eigenvalues --- 0.02720 0.02837 0.04544 0.04555 0.04642 Eigenvalues --- 0.05621 0.09014 0.09213 0.11238 0.12648 Eigenvalues --- 0.15096 0.15708 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17533 0.20060 0.20535 0.22000 Eigenvalues --- 0.22001 0.22601 0.22797 0.22969 0.23134 Eigenvalues --- 0.23610 0.23679 0.23976 0.24000 0.24406 Eigenvalues --- 0.24625 0.24812 0.24994 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.30164 0.30527 Eigenvalues --- 0.30554 0.32596 0.33312 0.33837 0.34314 Eigenvalues --- 0.34905 0.34991 0.35084 0.35087 0.35286 Eigenvalues --- 0.35352 0.35418 0.35428 0.35522 0.35701 Eigenvalues --- 0.35912 0.35923 0.35980 0.36491 0.38002 Eigenvalues --- 0.40128 0.41939 0.42514 0.45757 0.45766 Eigenvalues --- 0.46762 0.47555 0.47894 0.48028 0.49387 Eigenvalues --- 0.49499 0.51227 0.51395 0.52326 0.54591 Eigenvalues --- 0.54836 0.54960 0.57393 0.58481 0.58500 Eigenvalues --- 0.61518 0.64251 1.28245 RFO step: Lambda=-5.59790408D-04 EMin= 5.27079158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01773193 RMS(Int)= 0.00017525 Iteration 2 RMS(Cart)= 0.00025492 RMS(Int)= 0.00001200 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00005 0.00000 -0.00023 -0.00023 3.29407 R2 3.24247 -0.00067 0.00000 -0.00220 -0.00220 3.24027 R3 2.53065 0.00258 0.00000 0.00449 0.00449 2.53514 R4 2.55497 -0.00218 0.00000 -0.00399 -0.00399 2.55099 R5 1.85347 -0.00294 0.00000 -0.00573 -0.00573 1.84774 R6 2.60489 -0.00009 0.00000 -0.00019 -0.00019 2.60471 R7 2.55715 0.00176 0.00000 0.00365 0.00365 2.56080 R8 2.49298 0.00403 0.00000 0.00676 0.00676 2.49974 R9 2.56096 0.00094 0.00000 0.00128 0.00128 2.56224 R10 2.49712 -0.00084 0.00000 -0.00139 -0.00139 2.49573 R11 2.53803 -0.00258 0.00000 -0.00477 -0.00477 2.53326 R12 2.74362 0.00074 0.00000 0.00196 0.00196 2.74558 R13 2.45741 0.00120 0.00000 0.00189 0.00189 2.45931 R14 2.60032 0.00168 0.00000 0.00351 0.00351 2.60383 R15 2.19078 0.00148 0.00000 0.00115 0.00115 2.19194 R16 2.04202 -0.00012 0.00000 -0.00032 -0.00032 2.04170 R17 2.04113 -0.00035 0.00000 -0.00096 -0.00096 2.04017 R18 2.86871 -0.00007 0.00000 -0.00022 -0.00022 2.86850 R19 2.05533 -0.00077 0.00000 -0.00219 -0.00219 2.05314 R20 2.06804 -0.00111 0.00000 -0.00322 -0.00322 2.06482 R21 2.94582 0.00174 0.00000 0.00704 0.00702 2.95285 R22 2.78604 -0.00098 0.00000 -0.00417 -0.00418 2.78187 R23 2.80845 -0.00108 0.00000 -0.00363 -0.00364 2.80482 R24 2.78914 -0.00083 0.00000 -0.00246 -0.00245 2.78669 R25 2.98343 0.00022 0.00000 0.00204 0.00206 2.98549 R26 2.54307 0.00008 0.00000 -0.00007 -0.00008 2.54299 R27 2.04552 -0.00013 0.00000 -0.00038 -0.00038 2.04514 R28 2.74978 -0.00099 0.00000 -0.00258 -0.00258 2.74720 R29 2.53792 0.00228 0.00000 0.00432 0.00433 2.54225 R30 2.05689 -0.00026 0.00000 -0.00074 -0.00074 2.05615 R31 2.51148 0.00271 0.00000 0.00476 0.00476 2.51625 R32 2.79130 0.00012 0.00000 0.00035 0.00035 2.79165 R33 2.05212 -0.00059 0.00000 -0.00168 -0.00168 2.05045 R34 2.58369 -0.00015 0.00000 -0.00031 -0.00031 2.58339 R35 2.04219 -0.00033 0.00000 -0.00092 -0.00092 2.04127 R36 2.78839 0.00011 0.00000 0.00031 0.00031 2.78870 R37 2.64494 0.00089 0.00000 0.00194 0.00194 2.64687 R38 2.64437 0.00114 0.00000 0.00248 0.00248 2.64685 R39 2.61859 -0.00055 0.00000 -0.00113 -0.00113 2.61746 R40 2.05106 -0.00071 0.00000 -0.00201 -0.00201 2.04905 R41 2.64375 0.00098 0.00000 0.00215 0.00215 2.64590 R42 2.04986 -0.00049 0.00000 -0.00138 -0.00138 2.04848 R43 2.64298 0.00066 0.00000 0.00145 0.00145 2.64443 R44 2.71379 -0.00089 0.00000 -0.00221 -0.00221 2.71158 R45 2.61963 -0.00065 0.00000 -0.00136 -0.00136 2.61827 R46 2.05002 -0.00041 0.00000 -0.00117 -0.00117 2.04885 R47 2.04836 -0.00048 0.00000 -0.00136 -0.00136 2.04701 A1 1.55079 0.00143 0.00000 0.00503 0.00502 1.55581 A2 1.86633 0.00009 0.00000 0.00057 0.00057 1.86690 A3 1.79181 0.00099 0.00000 0.00659 0.00658 1.79839 A4 1.79084 0.00177 0.00000 0.00586 0.00586 1.79671 A5 1.90687 0.00077 0.00000 0.00200 0.00200 1.90887 A6 2.09400 0.00015 0.00000 0.00113 0.00113 2.09514 A7 2.28212 -0.00091 0.00000 -0.00309 -0.00309 2.27903 A8 1.95122 -0.00036 0.00000 -0.00053 -0.00054 1.95068 A9 2.00509 -0.00220 0.00000 -0.00893 -0.00893 1.99616 A10 2.15507 0.00137 0.00000 0.00614 0.00614 2.16120 A11 2.12303 0.00083 0.00000 0.00279 0.00279 2.12583 A12 1.93012 -0.00133 0.00000 -0.00549 -0.00550 1.92462 A13 2.20842 0.00114 0.00000 0.00571 0.00571 2.21412 A14 2.14460 0.00020 0.00000 -0.00016 -0.00017 2.14444 A15 1.93140 -0.00142 0.00000 -0.00597 -0.00598 1.92543 A16 1.88525 0.00057 0.00000 0.00503 0.00504 1.89029 A17 1.90221 0.00051 0.00000 0.00113 0.00111 1.90332 A18 1.95784 0.00068 0.00000 0.00536 0.00537 1.96321 A19 1.87789 0.00012 0.00000 -0.00219 -0.00219 1.87570 A20 1.90869 -0.00045 0.00000 -0.00351 -0.00351 1.90518 A21 1.97137 0.00046 0.00000 0.00244 0.00242 1.97379 A22 2.01749 -0.00153 0.00000 -0.01178 -0.01176 2.00573 A23 2.00158 -0.00028 0.00000 0.00371 0.00372 2.00529 A24 2.12045 0.00112 0.00000 0.00616 0.00616 2.12661 A25 2.10680 -0.00002 0.00000 -0.00200 -0.00201 2.10479 A26 2.03690 -0.00021 0.00000 -0.00218 -0.00220 2.03470 A27 2.16313 0.00083 0.00000 0.00865 0.00865 2.17178 A28 1.94159 -0.00038 0.00000 -0.00138 -0.00140 1.94019 A29 2.07753 -0.00005 0.00000 -0.00407 -0.00408 2.07345 A30 2.09247 0.00050 0.00000 0.00144 0.00145 2.09392 A31 2.10162 0.00071 0.00000 0.00156 0.00156 2.10318 A32 2.08047 -0.00062 0.00000 -0.00243 -0.00244 2.07803 A33 2.10094 -0.00009 0.00000 0.00089 0.00089 2.10183 A34 2.11352 -0.00023 0.00000 -0.00023 -0.00024 2.11328 A35 2.07709 -0.00021 0.00000 -0.00010 -0.00011 2.07698 A36 2.07640 0.00046 0.00000 0.00128 0.00129 2.07769 A37 2.01479 0.00011 0.00000 0.00163 0.00160 2.01639 A38 2.07019 -0.00005 0.00000 0.00064 0.00058 2.07077 A39 2.17707 0.00001 0.00000 0.00133 0.00127 2.17834 A40 2.16290 -0.00193 0.00000 -0.00653 -0.00650 2.15640 A41 2.06803 0.00078 0.00000 0.00365 0.00361 2.07164 A42 2.13121 -0.00185 0.00000 -0.00683 -0.00687 2.12433 A43 2.07454 0.00112 0.00000 0.00507 0.00506 2.07960 A44 2.19181 -0.00084 0.00000 -0.00058 -0.00057 2.19124 A45 2.03283 0.00014 0.00000 -0.00455 -0.00456 2.02827 A46 2.14347 -0.00164 0.00000 -0.00687 -0.00687 2.13660 A47 1.93356 0.00074 0.00000 0.00311 0.00313 1.93670 A48 1.93759 0.00068 0.00000 0.00438 0.00438 1.94197 A49 1.99368 -0.00095 0.00000 -0.00349 -0.00350 1.99019 A50 2.19710 -0.00007 0.00000 -0.00040 -0.00040 2.19670 A51 2.09233 0.00102 0.00000 0.00392 0.00393 2.09626 A52 1.93439 -0.00080 0.00000 -0.00396 -0.00397 1.93043 A53 2.10414 0.00011 0.00000 0.00015 0.00015 2.10430 A54 2.24459 0.00069 0.00000 0.00379 0.00380 2.24839 A55 1.99460 0.00069 0.00000 0.00309 0.00308 1.99768 A56 2.07606 0.00053 0.00000 0.00198 0.00198 2.07804 A57 2.21248 -0.00122 0.00000 -0.00503 -0.00503 2.20745 A58 2.12200 -0.00103 0.00000 -0.00419 -0.00419 2.11781 A59 2.08641 0.00045 0.00000 0.00174 0.00174 2.08815 A60 2.07477 0.00058 0.00000 0.00245 0.00245 2.07723 A61 2.10899 -0.00038 0.00000 -0.00151 -0.00151 2.10748 A62 2.09979 0.00049 0.00000 0.00264 0.00264 2.10243 A63 2.07432 -0.00011 0.00000 -0.00111 -0.00111 2.07321 A64 2.09119 -0.00063 0.00000 -0.00262 -0.00262 2.08856 A65 2.10156 -0.00031 0.00000 -0.00258 -0.00258 2.09898 A66 2.09042 0.00094 0.00000 0.00520 0.00520 2.09562 A67 2.09137 0.00137 0.00000 0.00568 0.00568 2.09705 A68 2.09453 -0.00053 0.00000 -0.00221 -0.00221 2.09232 A69 2.09728 -0.00084 0.00000 -0.00347 -0.00347 2.09381 A70 2.09302 -0.00101 0.00000 -0.00441 -0.00441 2.08861 A71 2.08961 0.00104 0.00000 0.00552 0.00552 2.09513 A72 2.10056 -0.00003 0.00000 -0.00111 -0.00111 2.09945 A73 2.10699 0.00006 0.00000 0.00042 0.00042 2.10741 A74 2.07561 0.00067 0.00000 0.00415 0.00415 2.07976 A75 2.10058 -0.00073 0.00000 -0.00457 -0.00457 2.09601 A76 3.14075 0.00004 0.00000 0.00262 0.00262 3.14337 A77 3.14171 -0.00001 0.00000 -0.00037 -0.00037 3.14134 D1 0.01099 -0.00018 0.00000 -0.00961 -0.00962 0.00137 D2 3.13942 -0.00013 0.00000 -0.00662 -0.00663 3.13279 D3 -0.01188 0.00016 0.00000 0.00878 0.00878 -0.00309 D4 3.11921 0.00015 0.00000 0.00751 0.00752 3.12673 D5 -0.84343 -0.00014 0.00000 0.00014 0.00014 -0.84330 D6 1.70980 0.00036 0.00000 -0.00225 -0.00221 1.70759 D7 2.93331 -0.00035 0.00000 -0.00464 -0.00468 2.92864 D8 -0.00861 0.00003 0.00000 0.00037 0.00038 -0.00823 D9 3.13364 0.00005 0.00000 0.00234 0.00234 3.13598 D10 0.00863 -0.00011 0.00000 -0.00450 -0.00450 0.00413 D11 -3.12290 -0.00029 0.00000 -0.01123 -0.01126 -3.13416 D12 0.00077 -0.00014 0.00000 -0.00635 -0.00638 -0.00560 D13 3.12329 -0.00011 0.00000 -0.00431 -0.00433 3.11896 D14 0.00497 0.00007 0.00000 0.00372 0.00371 0.00868 D15 -3.13726 0.00005 0.00000 0.00179 0.00179 -3.13547 D16 -0.00626 0.00017 0.00000 0.00717 0.00715 0.00089 D17 3.12569 0.00035 0.00000 0.01366 0.01364 3.13934 D18 -3.12605 0.00012 0.00000 0.00476 0.00475 -3.12130 D19 0.00591 0.00030 0.00000 0.01125 0.01124 0.01715 D20 -0.86171 0.00040 0.00000 0.02046 0.02046 -0.84126 D21 -3.01110 0.00008 0.00000 0.01425 0.01425 -2.99685 D22 1.19999 0.00001 0.00000 0.01494 0.01494 1.21493 D23 2.25611 0.00045 0.00000 0.02308 0.02308 2.27918 D24 0.10672 0.00013 0.00000 0.01687 0.01687 0.12359 D25 -1.96538 0.00007 0.00000 0.01757 0.01756 -1.94781 D26 -0.00685 0.00016 0.00000 0.00762 0.00760 0.00076 D27 -3.13614 0.00011 0.00000 0.00485 0.00484 -3.13130 D28 -0.00270 -0.00003 0.00000 -0.00057 -0.00057 -0.00327 D29 -3.13405 -0.00007 0.00000 -0.00442 -0.00443 -3.13848 D30 1.16527 -0.00027 0.00000 -0.00038 -0.00037 1.16489 D31 -1.34898 0.00022 0.00000 0.00905 0.00905 -1.33993 D32 -2.65407 -0.00013 0.00000 0.00717 0.00719 -2.64688 D33 -3.01116 -0.00007 0.00000 0.00553 0.00553 -3.00564 D34 0.75778 0.00042 0.00000 0.01495 0.01495 0.77272 D35 -0.54731 0.00007 0.00000 0.01308 0.01309 -0.53422 D36 -0.91120 -0.00014 0.00000 0.00299 0.00298 -0.90822 D37 2.85774 0.00034 0.00000 0.01242 0.01240 2.87014 D38 1.55265 -0.00000 0.00000 0.01054 0.01055 1.56319 D39 -0.04465 0.00041 0.00000 0.01397 0.01397 -0.03068 D40 -2.59000 0.00010 0.00000 0.00495 0.00493 -2.58507 D41 2.45427 0.00060 0.00000 0.00924 0.00924 2.46351 D42 -0.09109 0.00029 0.00000 0.00022 0.00020 -0.09088 D43 0.07452 0.00036 0.00000 0.00846 0.00847 0.08299 D44 2.65918 0.00055 0.00000 0.00807 0.00809 2.66727 D45 -2.37848 -0.00005 0.00000 0.00129 0.00129 -2.37719 D46 0.20618 0.00014 0.00000 0.00091 0.00091 0.20709 D47 -2.92735 -0.00058 0.00000 -0.00695 -0.00693 -2.93429 D48 0.23284 -0.00060 0.00000 -0.00785 -0.00784 0.22500 D49 -0.30917 0.00009 0.00000 0.00440 0.00438 -0.30479 D50 2.85102 0.00007 0.00000 0.00349 0.00348 2.85450 D51 2.23595 0.00036 0.00000 -0.00118 -0.00117 2.23478 D52 -0.88704 0.00034 0.00000 -0.00208 -0.00207 -0.88912 D53 0.12020 0.00010 0.00000 -0.00667 -0.00667 0.11353 D54 3.11798 0.00029 0.00000 0.00714 0.00718 3.12516 D55 -2.45308 -0.00022 0.00000 -0.01481 -0.01483 -2.46791 D56 0.54470 -0.00003 0.00000 -0.00099 -0.00098 0.54372 D57 1.29075 -0.00028 0.00000 -0.00704 -0.00706 1.28369 D58 -1.99466 -0.00009 0.00000 0.00677 0.00679 -1.98786 D59 -0.20295 -0.00036 0.00000 -0.00454 -0.00454 -0.20748 D60 -2.55073 -0.00051 0.00000 -0.00780 -0.00780 -2.55853 D61 2.29029 -0.00039 0.00000 -0.01179 -0.01179 2.27850 D62 -0.05749 -0.00054 0.00000 -0.01506 -0.01505 -0.07254 D63 3.13938 -0.00027 0.00000 -0.00820 -0.00821 3.13117 D64 -0.19637 -0.00015 0.00000 -0.00258 -0.00258 -0.19894 D65 -0.02103 -0.00025 0.00000 -0.00733 -0.00733 -0.02836 D66 2.92641 -0.00013 0.00000 -0.00170 -0.00170 2.92471 D67 -2.81986 0.00009 0.00000 0.00395 0.00396 -2.81591 D68 0.53069 -0.00027 0.00000 -0.01379 -0.01380 0.51689 D69 0.51178 -0.00003 0.00000 -0.00153 -0.00154 0.51024 D70 -2.42085 -0.00039 0.00000 -0.01928 -0.01929 -2.44014 D71 -0.27920 0.00016 0.00000 0.00471 0.00468 -0.27452 D72 2.63893 0.00054 0.00000 0.02359 0.02358 2.66252 D73 2.73173 0.00031 0.00000 0.01179 0.01175 2.74348 D74 -0.26060 -0.00013 0.00000 -0.00350 -0.00348 -0.26408 D75 -0.10239 0.00011 0.00000 -0.00024 -0.00024 -0.10263 D76 3.02536 0.00015 0.00000 0.00286 0.00286 3.02822 D77 1.22455 -0.00014 0.00000 -0.00032 -0.00032 1.22423 D78 -1.93088 -0.00009 0.00000 0.00278 0.00278 -1.92811 D79 -2.71242 0.00004 0.00000 0.00244 0.00245 -2.70998 D80 0.41533 0.00008 0.00000 0.00554 0.00555 0.42087 D81 0.01094 -0.00011 0.00000 -0.00668 -0.00668 0.00426 D82 3.14133 -0.00005 0.00000 -0.00243 -0.00243 3.13891 D83 -3.11908 -0.00010 0.00000 -0.00526 -0.00525 -3.12433 D84 0.01132 -0.00003 0.00000 -0.00100 -0.00100 0.01032 D85 -2.96059 0.00003 0.00000 0.00155 0.00155 -2.95904 D86 0.18185 0.00003 0.00000 0.00159 0.00158 0.18343 D87 0.19267 -0.00004 0.00000 -0.00289 -0.00288 0.18979 D88 -2.94808 -0.00004 0.00000 -0.00285 -0.00285 -2.95093 D89 -3.13159 -0.00002 0.00000 -0.00077 -0.00077 -3.13236 D90 0.02363 -0.00006 0.00000 -0.00259 -0.00259 0.02104 D91 0.00916 -0.00002 0.00000 -0.00081 -0.00080 0.00836 D92 -3.11880 -0.00006 0.00000 -0.00263 -0.00263 -3.12143 D93 3.13327 0.00003 0.00000 0.00118 0.00118 3.13445 D94 -0.00809 0.00004 0.00000 0.00180 0.00180 -0.00629 D95 -0.00750 0.00003 0.00000 0.00122 0.00122 -0.00628 D96 3.13433 0.00004 0.00000 0.00183 0.00183 3.13616 D97 -0.00449 -0.00000 0.00000 -0.00015 -0.00015 -0.00464 D98 -3.13984 -0.00001 0.00000 -0.00057 -0.00056 -3.14040 D99 3.12366 0.00004 0.00000 0.00167 0.00167 3.12533 D100 -0.01168 0.00003 0.00000 0.00126 0.00126 -0.01042 D101 -0.00195 0.00002 0.00000 0.00072 0.00072 -0.00124 D102 -3.13984 0.00000 0.00000 0.00005 0.00005 -3.13979 D103 3.13343 0.00002 0.00000 0.00110 0.00110 3.13453 D104 -0.00446 0.00001 0.00000 0.00043 0.00043 -0.00402 D105 0.00359 -0.00001 0.00000 -0.00031 -0.00031 0.00328 D106 -3.13946 -0.00002 0.00000 -0.00082 -0.00082 -3.14028 D107 3.14147 0.00001 0.00000 0.00037 0.00037 -3.14135 D108 -0.00158 -0.00000 0.00000 -0.00015 -0.00015 -0.00173 D109 0.00120 -0.00002 0.00000 -0.00067 -0.00067 0.00053 D110 -3.14063 -0.00003 0.00000 -0.00129 -0.00129 3.14127 D111 -3.13893 -0.00000 0.00000 -0.00016 -0.00016 -3.13909 D112 0.00243 -0.00002 0.00000 -0.00078 -0.00078 0.00165 Item Value Threshold Converged? Maximum Force 0.004034 0.000002 NO RMS Force 0.000783 0.000001 NO Maximum Displacement 0.124693 0.000006 NO RMS Displacement 0.017768 0.000004 NO Predicted change in Energy=-2.823231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646620 5.291478 7.266653 2 9 0 -1.129537 8.012096 3.892476 3 9 0 3.859875 9.728089 3.915248 4 8 0 3.109717 5.656156 4.842329 5 1 0 3.313006 5.423656 3.914601 6 7 0 5.314303 7.408742 0.947982 7 7 0 4.422763 6.013154 2.469510 8 7 0 4.996909 7.076449 3.084462 9 7 0 2.039996 7.528505 8.458586 10 7 0 -0.450887 9.366619 15.419353 11 6 0 4.633938 6.262020 1.189794 12 6 0 5.521890 7.894065 2.160906 13 6 0 4.951564 7.191228 4.532110 14 6 0 3.539920 6.951262 5.035926 15 6 0 2.425540 8.040054 4.916159 16 6 0 1.063318 7.561141 4.572684 17 6 0 0.102246 8.433203 4.216686 18 6 0 0.332552 9.855386 4.411012 19 6 0 1.617200 10.249161 4.344267 20 6 0 2.648833 9.410728 4.420179 21 6 0 3.072172 7.579857 6.282184 22 6 0 2.291280 6.909290 7.341852 23 6 0 1.008984 5.499906 8.844656 24 6 0 1.313852 6.742382 9.326514 25 6 0 0.935891 7.289515 10.643907 26 6 0 0.392047 6.472571 11.643256 27 6 0 0.031486 7.001141 12.871712 28 6 0 0.217524 8.366444 13.120222 29 6 0 0.766371 9.192235 12.132759 30 6 0 1.121027 8.652754 10.906842 31 6 0 -0.152322 8.918475 14.392004 32 1 0 4.287403 5.593474 0.415025 33 1 0 6.031739 8.811776 2.412732 34 1 0 0.848850 6.501833 4.628522 35 1 0 -0.488332 10.472378 4.770682 36 1 0 3.706082 8.358551 6.693434 37 1 0 0.443815 4.710091 9.317519 38 1 0 0.255956 5.410631 11.471512 39 1 0 -0.387707 6.361417 13.639898 40 1 0 0.910773 10.248980 12.327539 41 1 0 1.546161 9.285734 10.137437 42 1 0 5.330493 8.171178 4.808765 43 1 0 5.591692 6.422193 4.971103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.147220 0.000000 3 F 5.984474 5.276304 0.000000 4 O 2.854994 4.942059 4.242977 0.000000 5 H 3.745740 5.141662 4.339033 0.977784 0.000000 6 N 7.606597 7.110356 4.037251 4.806006 4.092259 7 N 5.589308 6.070308 4.025884 2.735289 1.915034 8 N 5.648122 6.249932 3.002373 2.944287 2.501277 9 N 2.565099 5.579351 5.365822 4.210381 5.167082 10 N 9.352691 11.626014 12.290556 11.760905 12.730796 11 C 6.840631 6.601886 4.476707 4.003915 3.142020 12 C 6.918080 6.874136 3.033752 4.244625 3.749338 13 C 4.691422 6.169501 2.829835 2.417661 2.488072 14 C 3.363869 4.923076 3.011488 1.378352 1.908517 15 C 3.699488 3.699632 2.430762 2.481234 2.938750 16 C 3.570586 2.339798 3.598419 2.808813 3.172225 17 C 4.643041 1.341541 3.985896 4.141052 4.411078 18 C 5.541725 2.409212 3.564266 5.052941 5.363745 19 C 5.754983 3.571153 2.342043 4.855036 5.132822 20 C 5.106375 4.063338 1.349925 3.806237 4.073509 21 C 2.870202 4.853029 3.292075 2.403168 3.211332 22 C 1.743145 4.981602 4.706138 2.913382 3.872606 23 C 1.714676 5.950500 7.092544 4.522844 5.442406 24 C 2.541433 6.091887 6.684196 4.951053 5.918146 25 C 3.987873 7.097178 7.731183 6.407159 7.376698 26 C 4.703571 8.047356 9.074488 7.369184 8.328525 27 C 6.078511 9.110252 10.114893 8.703763 9.668851 28 C 6.764761 9.332278 9.992614 9.177906 10.148176 29 C 6.298391 8.537532 8.796840 8.434779 9.392852 30 C 4.982509 7.394377 7.585514 7.050731 8.007701 31 C 8.195237 10.583787 11.247916 10.605655 11.575760 32 H 7.349132 6.876455 5.434094 4.581691 3.636663 33 H 7.428480 7.356154 2.795385 4.939544 4.596355 34 H 3.010171 2.595509 4.470320 2.423305 2.782843 35 H 6.134298 2.689866 4.493622 6.012245 6.377510 36 H 3.738569 5.598982 3.101226 3.329441 4.060791 37 H 2.447611 6.542917 8.126149 5.294280 6.158974 38 H 4.430461 8.131974 9.419438 7.221517 8.151849 39 H 6.775064 9.913994 11.133070 9.493502 10.447778 40 H 7.122560 8.961964 8.929456 9.053053 9.991597 41 H 4.919916 6.912384 6.653164 6.607323 7.533995 42 H 5.282500 6.526628 2.320574 3.355340 3.524012 43 H 4.702304 6.990432 3.878526 2.600691 2.702903 6 7 8 9 10 6 N 0.000000 7 N 2.248901 0.000000 8 N 2.185338 1.355878 0.000000 9 N 8.194181 6.621396 6.150520 0.000000 10 N 15.700041 14.237156 13.677460 7.618100 0.000000 11 C 1.355116 1.320683 2.093993 7.820988 15.426417 12 C 1.322806 2.200259 1.340543 7.205414 14.616049 13 C 3.608997 2.433476 1.452899 4.899816 12.347100 14 C 4.479844 2.871575 2.438586 3.781214 11.383148 15 C 4.948731 3.752774 3.300847 3.599877 10.970446 16 C 5.588611 4.255054 4.233541 4.006893 11.099675 17 C 6.236945 5.251298 5.203887 4.750481 11.255087 18 C 6.541903 5.938182 5.589137 4.971176 11.047001 19 C 5.768128 5.415686 4.803711 4.950590 11.301035 20 C 4.813402 4.300633 3.570218 4.496907 11.427688 21 C 5.788794 4.337641 3.766093 2.409305 9.954513 22 C 7.090112 5.393143 5.047152 1.301409 8.877160 23 C 9.194395 7.249814 7.181147 2.308083 7.765908 24 C 9.308461 7.564099 7.255324 1.377887 6.864664 25 C 10.639346 8.978204 8.583850 2.460039 5.389100 26 C 11.810754 10.030720 9.737678 3.738028 4.831663 27 C 13.047975 11.334251 10.975034 4.877285 3.509793 28 C 13.230940 11.690152 11.190312 5.074879 2.594827 29 C 12.205072 10.809909 10.210078 4.229618 3.509106 30 C 10.877041 9.437029 8.871124 2.846471 4.831488 31 C 14.591265 13.096494 12.560579 6.476398 1.159923 32 H 2.152618 2.101277 3.135045 8.572867 16.180787 33 H 2.151444 3.228670 2.129191 7.357523 14.543194 34 H 5.857400 4.203927 4.463261 4.140322 11.240033 35 H 7.594043 7.021320 6.668099 5.353454 10.705994 36 H 6.041418 4.884265 4.041621 2.565264 9.717935 37 H 10.052538 8.026533 8.073495 3.350973 7.727621 38 H 11.845844 9.937875 9.777229 4.092177 5.633376 39 H 13.953298 12.167147 11.871082 5.839677 3.493093 40 H 12.528063 11.289687 10.592259 4.862606 3.491703 41 H 10.107823 8.819395 8.156780 2.479974 5.647422 42 H 3.935380 3.309555 2.069524 4.955965 12.142406 43 H 4.151593 2.791356 2.083563 5.099118 12.423700 11 12 13 14 15 11 C 0.000000 12 C 2.096447 0.000000 13 C 3.483588 2.538081 0.000000 14 C 4.057666 3.617018 1.517944 0.000000 15 C 4.682331 4.147302 2.692360 1.562580 0.000000 16 C 5.087336 5.079998 3.906014 2.592317 1.484244 17 C 5.866204 5.821464 5.015764 3.832090 2.457951 18 C 6.464553 5.986567 5.333636 4.371689 2.816239 19 C 5.911742 5.055704 4.528159 3.879611 2.420873 20 C 4.928528 3.957150 3.200200 2.687407 1.474653 21 C 5.487097 4.804661 2.597288 1.472100 1.579854 22 C 6.614742 6.184563 3.879594 2.622624 2.679671 23 C 8.504000 8.412540 6.082974 4.797760 4.887952 24 C 8.801132 8.389272 6.034959 4.838198 4.729802 25 C 10.203507 9.662203 7.313642 6.192321 5.965691 26 C 11.283299 10.874322 8.477857 7.334512 7.200412 27 C 12.577602 12.069102 9.684641 8.585520 8.372674 28 C 12.894511 12.184664 9.876636 8.854202 8.502265 29 C 11.970494 11.123761 8.904479 7.942265 7.493976 30 C 10.605526 9.820112 7.579333 6.573719 6.161610 31 C 14.292074 13.522050 11.236127 10.248843 9.859444 32 H 1.080420 3.140824 4.465906 4.873914 5.450917 33 H 3.154470 1.079609 2.878318 4.068393 4.457283 34 H 5.119498 5.464864 4.161349 2.758591 2.221443 35 H 7.535750 7.041406 6.357306 5.356812 3.798422 36 H 5.962081 4.904764 2.754122 2.180689 2.213579 37 H 9.274995 9.334969 7.026805 5.739404 5.864116 38 H 11.207378 10.981115 8.565896 7.387472 7.388749 39 H 13.425046 13.001523 10.590005 9.476418 9.318573 40 H 12.401902 11.409139 9.297665 8.423478 7.880509 41 H 9.936676 9.020433 6.885014 5.954012 5.439372 42 H 4.150545 2.669191 1.086475 2.178520 2.909894 43 H 3.904003 3.173088 1.092654 2.119878 3.555983 16 17 18 19 20 16 C 0.000000 17 C 1.345692 0.000000 18 C 2.413237 1.453756 0.000000 19 C 2.753980 2.368346 1.345301 0.000000 20 C 2.440919 2.735337 2.358593 1.331540 0.000000 21 C 2.637846 3.716846 4.023037 3.605225 2.645442 22 C 3.098562 4.108630 4.594117 4.538131 3.862798 23 C 4.743563 5.553784 6.251797 6.571062 6.128591 24 C 4.830324 5.516992 5.900499 6.100188 5.742331 25 C 6.078632 6.581198 6.767325 6.993508 6.794741 26 C 7.185302 7.686482 7.984505 8.308963 8.117801 27 C 8.381655 8.772987 8.934248 9.261827 9.169789 28 C 8.626950 8.904532 8.836317 9.084112 9.093544 29 C 7.739727 7.980063 7.762303 7.905796 7.941996 30 C 6.427791 6.770842 6.653106 6.772156 6.707124 31 C 9.986950 10.190063 10.036588 10.288778 10.369478 32 H 5.617167 6.327102 7.054974 6.651642 5.770407 33 H 5.560098 6.209384 6.128864 5.028425 3.979025 34 H 1.082242 2.111212 3.400027 3.835834 3.427100 35 H 3.304863 2.194066 1.088068 2.159843 3.330429 36 H 3.481040 4.373498 4.339432 3.668299 2.718923 37 H 5.570074 6.324297 7.110573 7.536004 7.137369 38 H 7.271200 7.860794 8.343403 8.721352 8.452688 39 H 9.260625 9.660708 9.894388 10.273410 10.174580 40 H 8.208868 8.350850 7.947368 8.014467 8.139402 41 H 5.845839 6.153617 5.881266 5.873165 5.823964 42 H 4.317020 5.268186 5.289063 4.280458 2.979729 43 H 4.686375 5.894686 6.305479 5.552944 4.230281 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.892198 2.426740 0.000000 24 C 3.614001 2.218582 1.367069 0.000000 25 C 4.865453 3.589599 2.538768 1.475715 0.000000 26 C 6.095100 4.722275 3.026359 2.507951 1.400664 27 C 7.280287 5.974484 4.407538 3.778869 2.421616 28 C 7.451611 6.309780 5.208062 4.269863 2.794273 29 C 6.491973 5.521773 4.950129 3.765173 2.421934 30 C 5.132791 4.137429 3.769033 2.486793 1.400654 31 C 8.829408 7.727397 6.618784 5.704755 4.229178 32 H 6.312373 7.327810 9.045190 9.464493 10.896753 33 H 5.024870 6.473539 8.807168 8.622136 9.799857 34 H 2.973196 3.099803 4.336506 4.727072 6.067361 35 H 4.829959 5.199303 6.600356 6.157624 6.830359 36 H 1.085049 2.126609 4.480395 3.907413 4.941967 37 H 4.935289 3.486096 1.080196 2.210714 2.941917 38 H 6.290131 4.841758 2.734116 2.737467 2.162741 39 H 8.221394 6.866041 5.068262 4.652496 3.404297 40 H 6.952855 6.157630 5.890146 4.633018 3.404950 41 H 4.483493 3.744060 4.036376 2.679590 2.147983 42 H 2.760550 4.152795 6.488417 6.211676 7.357903 43 H 3.067099 4.092729 6.070934 6.113267 7.389820 26 27 28 29 30 26 C 0.000000 27 C 1.385098 0.000000 28 C 2.408037 1.400150 0.000000 29 C 2.788603 2.426314 1.399374 0.000000 30 C 2.413900 2.788483 2.407767 1.385530 0.000000 31 C 3.719462 2.453821 1.434905 2.454206 3.719997 32 H 11.917205 13.238709 13.626272 12.753589 11.378196 33 H 11.067094 12.193101 12.192365 11.061093 9.812762 34 H 7.029652 8.298649 8.716897 7.972367 6.642126 35 H 8.000362 8.828725 8.639907 7.577151 6.599510 36 H 6.248238 7.315486 7.312572 6.238845 4.951957 37 H 2.918573 4.248673 5.280216 5.302758 4.304550 38 H 1.084313 2.130885 3.384753 3.872764 3.402728 39 H 2.146381 1.084011 2.157893 3.408357 3.872479 40 H 3.872801 3.408479 2.157054 1.084205 2.147214 41 H 3.393133 3.871675 3.392252 2.144324 1.083230 42 H 8.601382 9.719032 9.760169 8.689917 7.425501 43 H 8.459105 9.678362 9.953388 9.068967 7.758559 31 32 33 34 35 31 C 0.000000 32 H 15.037378 0.000000 33 H 13.481727 4.170253 0.000000 34 H 10.107822 5.513830 6.091626 0.000000 35 H 9.751787 8.098339 7.129436 4.192075 0.000000 36 H 8.629529 6.884911 4.892699 3.984348 5.075268 37 H 6.619386 9.736937 9.783905 5.035979 7.399093 38 H 4.582677 11.769958 11.268938 6.954765 8.430680 39 H 2.675746 14.047905 13.162933 9.096904 9.776150 40 H 2.676272 13.228128 11.251367 8.562698 7.688530 41 H 4.595766 10.755114 8.945173 6.211641 5.860832 42 H 11.066083 5.199764 2.577419 4.785846 6.257452 43 H 11.312758 4.811007 3.528316 4.755865 7.308273 36 37 38 39 40 36 H 0.000000 37 H 5.553329 0.000000 38 H 6.589661 2.272825 0.000000 39 H 8.306685 4.701198 2.453608 0.000000 40 H 6.567391 6.321200 4.956934 4.303660 0.000000 41 H 4.169663 4.777441 4.296605 4.955674 2.475502 42 H 2.495155 7.495840 8.818376 10.675296 8.965665 43 H 3.204907 6.951494 8.470458 10.531140 9.522209 41 42 43 41 H 0.000000 42 H 6.630094 0.000000 43 H 7.159413 1.775817 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3231416 0.0641094 0.0618285 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.3161617756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.2820778476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.015425 -0.006901 0.005377 Rot= 1.000000 0.000156 -0.000124 -0.000741 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2461 1726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3246 3135. Error on total polarization charges = 0.00984 SCF Done: E(RwB97XD) = -1754.31437728 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000579025 -0.000510502 0.000138876 2 9 -0.000760311 -0.000440075 0.000023979 3 9 -0.000302908 -0.000985031 0.000315993 4 8 0.000187633 0.000172312 0.000832371 5 1 -0.000091656 0.000238386 -0.000185890 6 7 0.000556035 0.000490279 -0.001702551 7 7 -0.000537018 0.000155732 0.000927273 8 7 0.000117380 -0.000966047 -0.001534592 9 7 -0.000010208 0.000101960 0.000674629 10 7 -0.000048211 -0.000013892 0.000142359 11 6 0.001020632 0.001368424 0.001410214 12 6 -0.001069987 -0.000799561 0.000277519 13 6 -0.000745163 0.000095721 -0.000206048 14 6 0.000452088 -0.001527883 0.000523714 15 6 -0.000606947 0.002606412 -0.001307348 16 6 0.000186971 -0.000588060 0.000018623 17 6 0.000996236 0.001347379 0.000441989 18 6 -0.000900950 -0.002208463 -0.000408697 19 6 0.000359516 0.003658156 0.000012218 20 6 0.000934737 -0.002701182 0.000420731 21 6 0.000211717 -0.000905743 0.000471659 22 6 -0.000817003 -0.000296587 -0.000173523 23 6 -0.000244390 0.000381512 -0.000438983 24 6 0.000523012 0.000274042 -0.000077824 25 6 0.000025455 0.000386258 0.000008927 26 6 0.000101606 -0.000046016 -0.000262188 27 6 -0.000062246 0.000339926 0.000345671 28 6 0.000006877 -0.000344739 -0.000200629 29 6 -0.000153672 0.000222469 0.000451480 30 6 0.000013402 -0.000679602 -0.000309568 31 6 0.000033831 0.000159979 -0.000024720 32 1 0.000065678 0.000144443 0.000128021 33 1 -0.000039430 0.000008472 -0.000070066 34 1 -0.000015420 0.000120547 -0.000122640 35 1 0.000006002 0.000074354 -0.000135932 36 1 0.000005569 0.000097691 -0.000217344 37 1 0.000026733 -0.000013237 -0.000226032 38 1 -0.000003432 0.000055771 0.000036342 39 1 0.000022144 0.000044401 -0.000026841 40 1 -0.000011007 -0.000092104 -0.000016484 41 1 0.000009148 0.000031967 -0.000041738 42 1 -0.000164358 0.000403052 -0.000113231 43 1 0.000142891 0.000139081 0.000200281 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658156 RMS 0.000718534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002184603 RMS 0.000475202 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.16D-04 DEPred=-2.82D-04 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 5.0454D-01 2.7731D-01 Trust test= 7.64D-01 RLast= 9.24D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00515 0.00995 0.01068 0.01089 0.01213 Eigenvalues --- 0.01433 0.01563 0.01612 0.01612 0.01643 Eigenvalues --- 0.01713 0.01767 0.01787 0.01868 0.01973 Eigenvalues --- 0.02023 0.02098 0.02102 0.02105 0.02152 Eigenvalues --- 0.02158 0.02175 0.02187 0.02188 0.02212 Eigenvalues --- 0.02213 0.02217 0.02287 0.02382 0.02475 Eigenvalues --- 0.02496 0.02522 0.02535 0.02553 0.02594 Eigenvalues --- 0.02709 0.02837 0.04538 0.04564 0.05098 Eigenvalues --- 0.05628 0.09122 0.09167 0.11239 0.12598 Eigenvalues --- 0.14401 0.15752 0.15879 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16078 0.17721 0.19401 0.20516 0.21267 Eigenvalues --- 0.22012 0.22130 0.22643 0.22952 0.23287 Eigenvalues --- 0.23455 0.23807 0.23951 0.24157 0.24499 Eigenvalues --- 0.24631 0.24914 0.24971 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.30096 0.30483 0.30536 Eigenvalues --- 0.31223 0.32621 0.33325 0.34081 0.34737 Eigenvalues --- 0.34906 0.34991 0.35073 0.35216 0.35318 Eigenvalues --- 0.35399 0.35420 0.35469 0.35584 0.35723 Eigenvalues --- 0.35899 0.35952 0.35966 0.36775 0.37934 Eigenvalues --- 0.40247 0.41923 0.42537 0.45712 0.45969 Eigenvalues --- 0.46749 0.46794 0.47939 0.48311 0.49300 Eigenvalues --- 0.49737 0.50080 0.51595 0.52369 0.54095 Eigenvalues --- 0.54807 0.55304 0.56856 0.58027 0.60512 Eigenvalues --- 0.62306 0.64178 1.28142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.26866873D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20956 -0.20956 Iteration 1 RMS(Cart)= 0.02260143 RMS(Int)= 0.00009798 Iteration 2 RMS(Cart)= 0.00025100 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29407 -0.00011 -0.00005 -0.00028 -0.00033 3.29374 R2 3.24027 -0.00012 -0.00046 -0.00066 -0.00112 3.23915 R3 2.53514 0.00083 0.00094 0.00188 0.00282 2.53797 R4 2.55099 -0.00062 -0.00084 -0.00155 -0.00239 2.54860 R5 1.84774 0.00010 -0.00120 -0.00073 -0.00193 1.84581 R6 2.60471 -0.00050 -0.00004 -0.00087 -0.00090 2.60380 R7 2.56080 -0.00024 0.00076 0.00025 0.00102 2.56182 R8 2.49974 -0.00028 0.00142 0.00071 0.00212 2.50187 R9 2.56224 -0.00152 0.00027 -0.00215 -0.00189 2.56035 R10 2.49573 0.00029 -0.00029 0.00018 -0.00012 2.49561 R11 2.53326 -0.00003 -0.00100 -0.00082 -0.00182 2.53144 R12 2.74558 0.00054 0.00041 0.00146 0.00187 2.74745 R13 2.45931 0.00034 0.00040 0.00073 0.00113 2.46044 R14 2.60383 -0.00059 0.00073 -0.00044 0.00030 2.60413 R15 2.19194 0.00013 0.00024 0.00026 0.00051 2.19244 R16 2.04170 -0.00020 -0.00007 -0.00051 -0.00057 2.04112 R17 2.04017 -0.00003 -0.00020 -0.00022 -0.00042 2.03975 R18 2.86850 -0.00022 -0.00005 -0.00063 -0.00068 2.86782 R19 2.05314 0.00028 -0.00046 0.00030 -0.00016 2.05298 R20 2.06482 0.00007 -0.00068 -0.00034 -0.00102 2.06380 R21 2.95285 -0.00035 0.00147 0.00131 0.00278 2.95563 R22 2.78187 -0.00003 -0.00088 -0.00121 -0.00209 2.77978 R23 2.80482 -0.00048 -0.00076 -0.00210 -0.00287 2.80195 R24 2.78669 -0.00175 -0.00051 -0.00469 -0.00520 2.78149 R25 2.98549 0.00093 0.00043 0.00263 0.00307 2.98856 R26 2.54299 -0.00003 -0.00002 -0.00010 -0.00013 2.54286 R27 2.04514 -0.00012 -0.00008 -0.00034 -0.00042 2.04472 R28 2.74720 -0.00053 -0.00054 -0.00127 -0.00182 2.74538 R29 2.54225 0.00147 0.00091 0.00300 0.00390 2.54615 R30 2.05615 -0.00001 -0.00016 -0.00013 -0.00029 2.05586 R31 2.51625 0.00182 0.00100 0.00327 0.00427 2.52052 R32 2.79165 -0.00000 0.00007 0.00005 0.00012 2.79177 R33 2.05045 -0.00001 -0.00035 -0.00028 -0.00064 2.04981 R34 2.58339 0.00025 -0.00006 0.00031 0.00025 2.58364 R35 2.04127 -0.00010 -0.00019 -0.00038 -0.00057 2.04071 R36 2.78870 0.00014 0.00007 0.00036 0.00043 2.78913 R37 2.64687 0.00001 0.00041 0.00032 0.00073 2.64760 R38 2.64685 -0.00043 0.00052 -0.00038 0.00014 2.64699 R39 2.61746 0.00036 -0.00024 0.00044 0.00020 2.61766 R40 2.04905 -0.00006 -0.00042 -0.00045 -0.00087 2.04818 R41 2.64590 -0.00028 0.00045 -0.00017 0.00028 2.64618 R42 2.04848 -0.00005 -0.00029 -0.00034 -0.00063 2.04786 R43 2.64443 -0.00014 0.00030 -0.00003 0.00028 2.64471 R44 2.71158 0.00016 -0.00046 -0.00001 -0.00047 2.71111 R45 2.61827 0.00042 -0.00028 0.00049 0.00021 2.61848 R46 2.04885 -0.00009 -0.00024 -0.00040 -0.00064 2.04821 R47 2.04701 0.00005 -0.00028 -0.00009 -0.00037 2.04663 A1 1.55581 -0.00043 0.00105 -0.00061 0.00041 1.55621 A2 1.86690 -0.00038 0.00012 -0.00186 -0.00174 1.86516 A3 1.79839 -0.00169 0.00138 -0.00455 -0.00318 1.79522 A4 1.79671 -0.00100 0.00123 -0.00272 -0.00150 1.79521 A5 1.90887 0.00034 0.00042 0.00109 0.00150 1.91037 A6 2.09514 0.00048 0.00024 0.00189 0.00213 2.09726 A7 2.27903 -0.00083 -0.00065 -0.00306 -0.00371 2.27532 A8 1.95068 -0.00021 -0.00011 -0.00078 -0.00091 1.94977 A9 1.99616 0.00152 -0.00187 0.00418 0.00231 1.99846 A10 2.16120 -0.00078 0.00129 -0.00194 -0.00066 2.16054 A11 2.12583 -0.00074 0.00059 -0.00223 -0.00164 2.12418 A12 1.92462 0.00083 -0.00115 0.00204 0.00088 1.92549 A13 2.21412 -0.00048 0.00120 -0.00088 0.00030 2.21443 A14 2.14444 -0.00035 -0.00003 -0.00114 -0.00118 2.14325 A15 1.92543 0.00097 -0.00125 0.00282 0.00156 1.92699 A16 1.89029 -0.00057 0.00106 -0.00468 -0.00362 1.88667 A17 1.90332 0.00003 0.00023 0.00443 0.00466 1.90798 A18 1.96321 -0.00050 0.00112 -0.00402 -0.00289 1.96031 A19 1.87570 -0.00007 -0.00046 0.00243 0.00196 1.87767 A20 1.90518 0.00015 -0.00074 -0.00068 -0.00140 1.90377 A21 1.97379 0.00095 0.00051 0.00503 0.00551 1.97931 A22 2.00573 0.00066 -0.00246 0.00207 -0.00039 2.00535 A23 2.00529 -0.00029 0.00078 -0.00025 0.00052 2.00581 A24 2.12661 -0.00172 0.00129 -0.01026 -0.00896 2.11764 A25 2.10479 -0.00045 -0.00042 0.00001 -0.00041 2.10438 A26 2.03470 0.00049 -0.00046 0.00285 0.00238 2.03708 A27 2.17178 -0.00096 0.00181 -0.00756 -0.00574 2.16604 A28 1.94019 0.00043 -0.00029 0.00175 0.00144 1.94164 A29 2.07345 0.00000 -0.00086 0.00075 -0.00011 2.07334 A30 2.09392 -0.00018 0.00030 0.00202 0.00232 2.09624 A31 2.10318 -0.00042 0.00033 -0.00213 -0.00180 2.10138 A32 2.07803 0.00028 -0.00051 0.00117 0.00067 2.07870 A33 2.10183 0.00014 0.00019 0.00097 0.00115 2.10299 A34 2.11328 -0.00049 -0.00005 -0.00168 -0.00173 2.11156 A35 2.07698 -0.00001 -0.00002 -0.00007 -0.00009 2.07689 A36 2.07769 0.00051 0.00027 0.00193 0.00220 2.07989 A37 2.01639 0.00064 0.00033 0.00360 0.00392 2.02031 A38 2.07077 -0.00025 0.00012 -0.00121 -0.00111 2.06966 A39 2.17834 -0.00038 0.00027 -0.00169 -0.00145 2.17688 A40 2.15640 -0.00218 -0.00136 -0.00738 -0.00872 2.14767 A41 2.07164 -0.00171 0.00076 -0.00517 -0.00442 2.06722 A42 2.12433 0.00052 -0.00144 0.00043 -0.00102 2.12332 A43 2.07960 0.00119 0.00106 0.00447 0.00553 2.08513 A44 2.19124 0.00070 -0.00012 0.00054 0.00042 2.19167 A45 2.02827 -0.00069 -0.00096 -0.00055 -0.00151 2.02676 A46 2.13660 0.00101 -0.00144 0.00033 -0.00111 2.13549 A47 1.93670 -0.00098 0.00066 -0.00284 -0.00218 1.93452 A48 1.94197 0.00007 0.00092 0.00117 0.00209 1.94406 A49 1.99019 0.00039 -0.00073 0.00080 0.00004 1.99023 A50 2.19670 -0.00008 -0.00008 -0.00038 -0.00046 2.19624 A51 2.09626 -0.00032 0.00082 -0.00048 0.00034 2.09660 A52 1.93043 0.00038 -0.00083 0.00066 -0.00020 1.93023 A53 2.10430 -0.00039 0.00003 -0.00157 -0.00155 2.10275 A54 2.24839 0.00001 0.00080 0.00101 0.00180 2.25020 A55 1.99768 -0.00014 0.00064 -0.00011 0.00052 1.99820 A56 2.07804 -0.00011 0.00042 -0.00001 0.00041 2.07845 A57 2.20745 0.00025 -0.00105 0.00009 -0.00096 2.20649 A58 2.11781 0.00023 -0.00088 0.00010 -0.00078 2.11703 A59 2.08815 -0.00010 0.00036 -0.00004 0.00033 2.08848 A60 2.07723 -0.00013 0.00051 -0.00006 0.00045 2.07768 A61 2.10748 0.00005 -0.00032 -0.00004 -0.00036 2.10712 A62 2.10243 0.00000 0.00055 0.00047 0.00102 2.10345 A63 2.07321 -0.00006 -0.00023 -0.00043 -0.00066 2.07255 A64 2.08856 0.00002 -0.00055 -0.00034 -0.00088 2.08768 A65 2.09898 0.00001 -0.00054 -0.00035 -0.00089 2.09810 A66 2.09562 -0.00003 0.00109 0.00068 0.00177 2.09739 A67 2.09705 -0.00005 0.00119 0.00071 0.00190 2.09895 A68 2.09232 0.00008 -0.00046 -0.00008 -0.00055 2.09178 A69 2.09381 -0.00003 -0.00073 -0.00063 -0.00135 2.09246 A70 2.08861 0.00000 -0.00092 -0.00071 -0.00164 2.08697 A71 2.09513 0.00000 0.00116 0.00088 0.00203 2.09716 A72 2.09945 -0.00000 -0.00023 -0.00016 -0.00039 2.09905 A73 2.10741 0.00011 0.00009 0.00044 0.00053 2.10794 A74 2.07976 -0.00006 0.00087 0.00045 0.00132 2.08109 A75 2.09601 -0.00005 -0.00096 -0.00090 -0.00185 2.09416 A76 3.14337 -0.00015 0.00055 -0.00718 -0.00663 3.13674 A77 3.14134 0.00002 -0.00008 0.00078 0.00070 3.14205 D1 0.00137 0.00034 -0.00202 0.01369 0.01167 0.01304 D2 3.13279 0.00019 -0.00139 0.00638 0.00499 3.13778 D3 -0.00309 -0.00032 0.00184 -0.01314 -0.01130 -0.01439 D4 3.12673 -0.00012 0.00158 -0.00516 -0.00359 3.12314 D5 -0.84330 0.00018 0.00003 -0.00062 -0.00058 -0.84387 D6 1.70759 -0.00061 -0.00046 -0.00896 -0.00942 1.69817 D7 2.92864 0.00005 -0.00098 -0.00720 -0.00820 2.92044 D8 -0.00823 0.00003 0.00008 0.00145 0.00153 -0.00670 D9 3.13598 -0.00008 0.00049 -0.00269 -0.00219 3.13379 D10 0.00413 0.00012 -0.00094 0.00377 0.00282 0.00695 D11 -3.13416 -0.00002 -0.00236 -0.00225 -0.00463 -3.13879 D12 -0.00560 0.00024 -0.00134 0.00791 0.00656 0.00096 D13 3.11896 0.00013 -0.00091 0.00356 0.00263 3.12160 D14 0.00868 -0.00016 0.00078 -0.00581 -0.00503 0.00365 D15 -3.13547 -0.00006 0.00038 -0.00177 -0.00139 -3.13686 D16 0.00089 -0.00024 0.00150 -0.00763 -0.00614 -0.00526 D17 3.13934 -0.00010 0.00286 -0.00190 0.00095 3.14029 D18 -3.12130 -0.00013 0.00100 -0.00275 -0.00177 -3.12307 D19 0.01715 0.00001 0.00236 0.00298 0.00532 0.02248 D20 -0.84126 -0.00027 0.00429 -0.00195 0.00233 -0.83892 D21 -2.99685 0.00011 0.00299 0.00434 0.00733 -2.98952 D22 1.21493 0.00023 0.00313 0.00533 0.00847 1.22340 D23 2.27918 -0.00039 0.00484 -0.00728 -0.00245 2.27673 D24 0.12359 -0.00001 0.00354 -0.00099 0.00254 0.12613 D25 -1.94781 0.00011 0.00368 -0.00000 0.00368 -1.94413 D26 0.00076 -0.00026 0.00159 -0.01014 -0.00855 -0.00779 D27 -3.13130 -0.00012 0.00101 -0.00329 -0.00228 -3.13358 D28 -0.00327 0.00000 -0.00012 -0.00039 -0.00051 -0.00378 D29 -3.13848 0.00009 -0.00093 0.00411 0.00318 -3.13530 D30 1.16489 0.00036 -0.00008 0.01574 0.01566 1.18055 D31 -1.33993 0.00022 0.00190 0.01951 0.02141 -1.31852 D32 -2.64688 0.00061 0.00151 0.02280 0.02431 -2.62256 D33 -3.00564 -0.00002 0.00116 0.00902 0.01017 -2.99547 D34 0.77272 -0.00017 0.00313 0.01279 0.01592 0.78864 D35 -0.53422 0.00023 0.00274 0.01607 0.01882 -0.51540 D36 -0.90822 -0.00018 0.00063 0.00736 0.00798 -0.90025 D37 2.87014 -0.00033 0.00260 0.01113 0.01373 2.88387 D38 1.56319 0.00007 0.00221 0.01441 0.01663 1.57982 D39 -0.03068 -0.00014 0.00293 0.00020 0.00312 -0.02756 D40 -2.58507 -0.00025 0.00103 0.00514 0.00616 -2.57891 D41 2.46351 0.00008 0.00194 -0.00276 -0.00082 2.46269 D42 -0.09088 -0.00002 0.00004 0.00218 0.00223 -0.08866 D43 0.08299 -0.00017 0.00177 -0.00253 -0.00076 0.08223 D44 2.66727 -0.00004 0.00169 0.00024 0.00193 2.66920 D45 -2.37719 -0.00086 0.00027 -0.01158 -0.01130 -2.38849 D46 0.20709 -0.00074 0.00019 -0.00881 -0.00861 0.19848 D47 -2.93429 0.00029 -0.00145 0.00706 0.00562 -2.92867 D48 0.22500 0.00022 -0.00164 0.00618 0.00454 0.22954 D49 -0.30479 -0.00009 0.00092 -0.00040 0.00051 -0.30428 D50 2.85450 -0.00015 0.00073 -0.00129 -0.00056 2.85393 D51 2.23478 0.00025 -0.00024 0.00718 0.00694 2.24172 D52 -0.88912 0.00018 -0.00043 0.00630 0.00586 -0.88325 D53 0.11353 0.00028 -0.00140 -0.00171 -0.00310 0.11043 D54 3.12516 0.00030 0.00150 -0.00392 -0.00240 3.12276 D55 -2.46791 0.00013 -0.00311 0.00248 -0.00063 -2.46854 D56 0.54372 0.00015 -0.00021 0.00026 0.00007 0.54379 D57 1.28369 -0.00029 -0.00148 -0.00471 -0.00620 1.27749 D58 -1.98786 -0.00027 0.00142 -0.00692 -0.00550 -1.99337 D59 -0.20748 0.00017 -0.00095 0.00211 0.00117 -0.20632 D60 -2.55853 0.00012 -0.00164 0.00339 0.00175 -2.55677 D61 2.27850 0.00075 -0.00247 0.01023 0.00776 2.28626 D62 -0.07254 0.00071 -0.00315 0.01151 0.00835 -0.06419 D63 3.13117 0.00010 -0.00172 0.00239 0.00066 3.13183 D64 -0.19894 0.00020 -0.00054 0.00355 0.00300 -0.19594 D65 -0.02836 0.00016 -0.00154 0.00329 0.00175 -0.02661 D66 2.92471 0.00027 -0.00036 0.00444 0.00409 2.92880 D67 -2.81591 -0.00010 0.00083 -0.00365 -0.00283 -2.81873 D68 0.51689 -0.00009 -0.00289 -0.00722 -0.01011 0.50678 D69 0.51024 -0.00014 -0.00032 -0.00460 -0.00494 0.50531 D70 -2.44014 -0.00013 -0.00404 -0.00817 -0.01222 -2.45237 D71 -0.27452 0.00008 0.00098 0.00388 0.00485 -0.26967 D72 2.66252 0.00010 0.00494 0.00781 0.01274 2.67526 D73 2.74348 -0.00012 0.00246 -0.00402 -0.00156 2.74192 D74 -0.26408 0.00003 -0.00073 -0.00132 -0.00205 -0.26612 D75 -0.10263 -0.00001 -0.00005 0.01254 0.01249 -0.09014 D76 3.02822 -0.00016 0.00060 0.00483 0.00544 3.03366 D77 1.22423 0.00045 -0.00007 0.01320 0.01312 1.23735 D78 -1.92811 0.00030 0.00058 0.00549 0.00607 -1.92204 D79 -2.70998 0.00009 0.00051 0.01034 0.01086 -2.69912 D80 0.42087 -0.00006 0.00116 0.00264 0.00380 0.42467 D81 0.00426 0.00025 -0.00140 0.01066 0.00926 0.01351 D82 3.13891 0.00015 -0.00051 0.00577 0.00526 -3.13902 D83 -3.12433 0.00004 -0.00110 0.00185 0.00075 -3.12358 D84 0.01032 -0.00006 -0.00021 -0.00303 -0.00324 0.00708 D85 -2.95904 -0.00004 0.00032 -0.00196 -0.00163 -2.96067 D86 0.18343 -0.00005 0.00033 -0.00231 -0.00198 0.18146 D87 0.18979 0.00006 -0.00060 0.00313 0.00252 0.19231 D88 -2.95093 0.00005 -0.00060 0.00278 0.00218 -2.94875 D89 -3.13236 -0.00001 -0.00016 -0.00048 -0.00065 -3.13301 D90 0.02104 -0.00000 -0.00054 -0.00063 -0.00118 0.01986 D91 0.00836 -0.00000 -0.00017 -0.00013 -0.00030 0.00806 D92 -3.12143 0.00000 -0.00055 -0.00028 -0.00083 -3.12226 D93 3.13445 0.00000 0.00025 0.00034 0.00059 3.13504 D94 -0.00629 0.00001 0.00038 0.00071 0.00109 -0.00520 D95 -0.00628 -0.00000 0.00026 -0.00001 0.00025 -0.00603 D96 3.13616 0.00000 0.00038 0.00037 0.00075 3.13691 D97 -0.00464 0.00000 -0.00003 0.00006 0.00003 -0.00461 D98 -3.14040 0.00001 -0.00012 0.00010 -0.00002 -3.14042 D99 3.12533 -0.00000 0.00035 0.00022 0.00057 3.12590 D100 -0.01042 0.00000 0.00026 0.00025 0.00051 -0.00991 D101 -0.00124 0.00000 0.00015 0.00014 0.00029 -0.00094 D102 -3.13979 0.00001 0.00001 0.00025 0.00026 -3.13953 D103 3.13453 -0.00000 0.00023 0.00011 0.00034 3.13487 D104 -0.00402 0.00000 0.00009 0.00022 0.00031 -0.00372 D105 0.00328 -0.00001 -0.00006 -0.00028 -0.00035 0.00293 D106 -3.14028 0.00000 -0.00017 -0.00005 -0.00022 -3.14050 D107 -3.14135 -0.00001 0.00008 -0.00039 -0.00031 3.14152 D108 -0.00173 -0.00000 -0.00003 -0.00016 -0.00019 -0.00192 D109 0.00053 0.00001 -0.00014 0.00021 0.00007 0.00061 D110 3.14127 0.00000 -0.00027 -0.00016 -0.00043 3.14084 D111 -3.13909 0.00000 -0.00003 -0.00002 -0.00005 -3.13914 D112 0.00165 -0.00001 -0.00016 -0.00040 -0.00056 0.00109 Item Value Threshold Converged? Maximum Force 0.002185 0.000002 NO RMS Force 0.000475 0.000001 NO Maximum Displacement 0.123286 0.000006 NO RMS Displacement 0.022604 0.000004 NO Predicted change in Energy=-1.141800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.666933 5.273806 7.286169 2 9 0 -1.122356 8.007422 3.903826 3 9 0 3.878497 9.683219 3.908849 4 8 0 3.112770 5.635677 4.852017 5 1 0 3.307287 5.405651 3.922869 6 7 0 5.289024 7.462902 0.945963 7 7 0 4.403072 6.038691 2.447165 8 7 0 4.985251 7.086938 3.077992 9 7 0 2.049289 7.520345 8.464470 10 7 0 -0.470452 9.380112 15.410128 11 6 0 4.609532 6.311752 1.171684 12 6 0 5.502354 7.923698 2.168643 13 6 0 4.952622 7.176245 4.528768 14 6 0 3.546139 6.929658 5.042639 15 6 0 2.432866 8.021526 4.921390 16 6 0 1.068750 7.548114 4.584422 17 6 0 0.113962 8.424414 4.222227 18 6 0 0.353807 9.846275 4.399424 19 6 0 1.641835 10.235751 4.330938 20 6 0 2.664837 9.384053 4.415225 21 6 0 3.082982 7.561463 6.287685 22 6 0 2.301853 6.895751 7.350326 23 6 0 1.014633 5.493918 8.855925 24 6 0 1.320545 6.737843 9.333739 25 6 0 0.936543 7.290947 10.647141 26 6 0 0.387819 6.477442 11.647166 27 6 0 0.022180 7.010875 12.872135 28 6 0 0.208313 8.377302 13.115169 29 6 0 0.761466 9.200355 12.127616 30 6 0 1.120976 8.655233 10.905490 31 6 0 -0.166245 8.934599 14.382987 32 1 0 4.256732 5.658714 0.387004 33 1 0 6.016782 8.833794 2.437281 34 1 0 0.847762 6.490860 4.648828 35 1 0 -0.465848 10.473485 4.743419 36 1 0 3.719641 8.340223 6.693641 37 1 0 0.447469 4.705975 9.328834 38 1 0 0.251239 5.415402 11.479396 39 1 0 -0.400497 6.373713 13.640073 40 1 0 0.905734 10.257594 12.317873 41 1 0 1.548953 9.286159 10.136253 42 1 0 5.331142 8.153408 4.815337 43 1 0 5.598806 6.404690 4.952874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.166530 0.000000 3 F 5.978314 5.274168 0.000000 4 O 2.854206 4.945759 4.225932 0.000000 5 H 3.744320 5.137247 4.315562 0.976763 0.000000 6 N 7.622985 7.081755 3.962082 4.830331 4.125716 7 N 5.611369 6.043849 3.961602 2.758734 1.944013 8 N 5.657511 6.231545 2.942092 2.959647 2.521132 9 N 2.565449 5.576384 5.364486 4.211031 5.165330 10 N 9.350342 11.606216 12.299783 11.761547 12.728896 11 C 6.864630 6.572247 4.403780 4.030165 3.175828 12 C 6.922532 6.848697 2.959923 4.259771 3.773088 13 C 4.692364 6.163340 2.796956 2.421342 2.491836 14 C 3.362542 4.924766 2.996338 1.377873 1.906184 15 C 3.705239 3.698004 2.424111 2.481805 2.933336 16 C 3.581863 2.339897 3.593015 2.811946 3.168415 17 C 4.661094 1.343035 3.981774 4.143253 4.404529 18 C 5.564627 2.409576 3.562400 5.054291 5.354372 19 C 5.775372 3.576119 2.342245 4.857557 5.125439 20 C 5.111973 4.061954 1.348662 3.800231 4.059907 21 C 2.869763 4.854537 3.285354 2.402225 3.207833 22 C 1.742971 4.983913 4.701016 2.913232 3.870240 23 C 1.714083 5.950438 7.086997 4.522560 5.440505 24 C 2.540853 6.087985 6.681900 4.951028 5.916029 25 C 3.987288 7.086939 7.731923 6.407757 7.374999 26 C 4.701401 8.036217 9.074326 7.369395 8.326872 27 C 6.076647 9.095804 10.116971 8.704321 9.667370 28 C 6.762877 9.314308 9.996600 9.177803 10.145577 29 C 6.298990 8.520716 8.803248 8.436226 9.391425 30 C 4.983132 7.380752 7.590366 7.051914 8.006044 31 C 8.193093 10.563457 11.252908 10.605386 11.572942 32 H 7.379275 6.842445 5.361259 4.609287 3.669854 33 H 7.423370 7.334912 2.731172 4.948959 4.615247 34 H 3.017918 2.595448 4.463640 2.429585 2.784593 35 H 6.168549 2.686520 4.493814 6.018529 6.371248 36 H 3.737327 5.598103 3.095794 3.327828 4.056961 37 H 2.445814 6.541760 8.119184 5.292454 6.155694 38 H 4.428023 8.123706 9.417242 7.222121 8.151112 39 H 6.771718 9.898717 11.133703 9.493033 10.445519 40 H 7.122894 8.942741 8.937500 9.053846 9.989240 41 H 4.922995 6.900305 6.660705 6.610196 7.533673 42 H 5.274803 6.519187 2.296132 3.355815 3.527416 43 H 4.709861 6.988796 3.846843 2.604214 2.703710 6 7 8 9 10 6 N 0.000000 7 N 2.250977 0.000000 8 N 2.186133 1.354879 0.000000 9 N 8.187011 6.628994 6.149948 0.000000 10 N 15.686279 14.246219 13.678630 7.619055 0.000000 11 C 1.355656 1.320621 2.091910 7.823060 15.425770 12 C 1.323930 2.199829 1.339582 7.191926 14.599058 13 C 3.609963 2.434976 1.453889 4.902805 12.356001 14 C 4.483833 2.874829 2.440413 3.781322 11.385191 15 C 4.926838 3.732980 3.284242 3.598851 10.967618 16 C 5.572824 4.238388 4.221493 4.002125 11.086987 17 C 6.199975 5.219098 5.179535 4.749681 11.243845 18 C 6.477904 5.891143 5.550712 4.980885 11.051349 19 C 5.696380 5.365477 4.760602 4.962413 11.311160 20 C 4.755309 4.252784 3.528350 4.499855 11.433195 21 C 5.780167 4.337173 3.761107 2.410105 9.957578 22 C 7.089479 5.402838 5.048763 1.302008 8.877958 23 C 9.204065 7.269835 7.189439 2.308713 7.763090 24 C 9.307488 7.577314 7.258534 1.378044 6.863801 25 C 10.634215 8.990249 8.586365 2.460666 5.387977 26 C 11.811380 10.047625 9.743644 3.738673 4.829287 27 C 13.045212 11.349774 10.980123 4.878139 3.506762 28 C 13.218901 11.699206 11.190581 5.074699 2.594839 29 C 12.187982 10.815200 10.207967 4.230788 3.510672 30 C 10.862157 9.442548 8.869154 2.847510 4.832170 31 C 14.576676 13.104533 12.560043 6.475921 1.160191 32 H 2.152477 2.100015 3.132409 8.578108 16.182996 33 H 2.152442 3.227501 2.127457 7.334383 14.514732 34 H 5.863522 4.206186 4.465608 4.130694 11.220118 35 H 7.523486 6.974709 6.629995 5.375237 10.722601 36 H 6.022330 4.878185 4.030559 2.568679 9.727045 37 H 10.065478 8.048621 8.082913 3.351660 7.724783 38 H 11.854313 9.960291 9.787159 4.093109 5.629425 39 H 13.953402 12.184732 11.877395 5.839784 3.489473 40 H 12.503755 11.289880 10.586355 4.863020 3.496556 41 H 10.088302 8.821231 8.152531 2.482598 5.648061 42 H 3.930730 3.307807 2.067696 4.948485 12.141371 43 H 4.155853 2.800413 2.087365 5.116157 12.451635 11 12 13 14 15 11 C 0.000000 12 C 2.095096 0.000000 13 C 3.483543 2.535958 0.000000 14 C 4.061638 3.615902 1.517584 0.000000 15 C 4.660633 4.124191 2.686601 1.564051 0.000000 16 C 5.070751 5.062993 3.902032 2.594207 1.482727 17 C 5.829177 5.788151 5.006449 3.832390 2.455293 18 C 6.404870 5.931292 5.319294 4.371655 2.815074 19 C 5.846869 4.992466 4.512320 3.881127 2.424285 20 C 4.872518 3.902726 3.181394 2.682237 1.471902 21 C 5.483211 4.790729 2.595715 1.470997 1.581477 22 C 6.621333 6.176546 3.881551 2.621987 2.680347 23 C 8.522894 8.412087 6.087879 4.796981 4.886793 24 C 8.810116 8.380476 6.039199 4.837727 4.727993 25 C 10.209503 9.650489 7.319599 6.192815 5.962965 26 C 11.295399 10.867038 8.485124 7.334798 7.197393 27 C 12.587022 12.059448 9.692697 8.586378 8.369418 28 C 12.895118 12.167952 9.883182 8.854518 8.497836 29 C 11.965956 11.103469 8.910965 7.944015 7.490855 30 C 10.602307 9.801230 7.584952 6.575108 6.158903 31 C 14.290763 13.503523 11.242786 10.249082 9.854486 32 H 1.080116 3.139421 4.465577 4.878031 5.428631 33 H 3.153218 1.079388 2.873017 4.064198 4.435656 34 H 5.125771 5.465306 4.163417 2.762041 2.220311 35 H 7.472403 6.982143 6.346470 5.361370 3.800831 36 H 5.949673 4.881308 2.749865 2.178440 2.213195 37 H 9.297333 9.336699 7.031307 5.737420 5.861761 38 H 11.227069 10.979794 8.574077 7.387907 7.386393 39 H 13.437446 12.993837 10.597916 9.476333 9.314433 40 H 12.390534 11.383447 9.302804 8.424721 7.876553 41 H 9.928632 8.998249 6.890615 5.957076 5.438326 42 H 4.145917 2.662155 1.086392 2.176112 2.903213 43 H 3.909565 3.173110 1.092116 2.120634 3.555042 16 17 18 19 20 16 C 0.000000 17 C 1.345625 0.000000 18 C 2.413900 1.452795 0.000000 19 C 2.759724 2.372163 1.347367 0.000000 20 C 2.438605 2.732237 2.356853 1.333802 0.000000 21 C 2.637881 3.718317 4.029180 3.613527 2.646277 22 C 3.097797 4.112017 4.605247 4.550597 3.865000 23 C 4.740083 5.556093 6.264192 6.584366 6.129938 24 C 4.824516 5.516152 5.911379 6.112823 5.744679 25 C 6.069611 6.575782 6.775194 7.004551 6.797417 26 C 7.175818 7.680848 7.992494 8.320134 8.119986 27 C 8.370790 8.765126 8.940710 9.272279 9.172510 28 C 8.614032 8.893568 8.839868 9.092389 9.095993 29 C 7.728138 7.969726 7.765845 7.914246 7.945914 30 C 6.417503 6.762645 6.658530 6.781892 6.711052 31 C 9.972935 10.177419 10.038583 10.295914 10.371756 32 H 5.599231 6.286540 6.990566 6.583432 5.713042 33 H 5.544927 6.180365 6.078192 4.969063 3.930724 34 H 1.082021 2.111654 3.400736 3.841330 3.424456 35 H 3.307275 2.192376 1.087915 2.160783 3.331030 36 H 3.479004 4.372173 4.342863 3.673237 2.719076 37 H 5.565357 6.325777 7.122538 7.548768 7.137555 38 H 7.263432 7.857449 8.352793 8.733268 8.454475 39 H 9.248931 9.652247 9.900366 10.283309 10.176259 40 H 8.195982 8.338282 7.948311 8.020814 8.143056 41 H 5.837313 6.146341 5.886706 5.883199 5.829661 42 H 4.311345 5.257775 5.273770 4.264010 2.963741 43 H 4.686639 5.890386 6.297684 5.542694 4.215904 21 22 23 24 25 21 C 0.000000 22 C 1.477342 0.000000 23 C 3.892129 2.426706 0.000000 24 C 3.614275 2.218520 1.367201 0.000000 25 C 4.866748 3.590159 2.538477 1.475942 0.000000 26 C 6.096150 4.722430 3.025102 2.507933 1.401049 27 C 7.281939 5.974993 4.406366 3.778961 2.421797 28 C 7.452775 6.309621 5.206267 4.268969 2.793143 29 C 6.494629 5.523269 4.950327 3.765937 2.422457 30 C 5.135165 4.138773 3.769076 2.487290 1.400727 31 C 8.830453 7.727013 6.616734 5.703612 4.227798 32 H 6.310006 7.337552 9.069784 9.477858 10.906799 33 H 5.005160 6.457145 8.796321 8.602837 9.777066 34 H 2.971237 3.094577 4.326824 4.715180 6.052089 35 H 4.843430 5.220758 6.625754 6.182011 6.851947 36 H 1.084713 2.127876 4.482632 3.910678 4.947401 37 H 4.934403 3.485449 1.079895 2.211509 2.942653 38 H 6.291121 4.842073 2.733411 2.737902 2.163321 39 H 8.222104 6.865576 5.066034 4.651783 3.403915 40 H 6.955049 6.158544 5.889784 4.633117 3.404892 41 H 4.487683 3.747306 4.038048 2.681439 2.148703 42 H 2.751805 4.145414 6.483169 6.205213 7.352977 43 H 3.073958 4.105948 6.089167 6.132413 7.412613 26 27 28 29 30 26 C 0.000000 27 C 1.385204 0.000000 28 C 2.407638 1.400298 0.000000 29 C 2.790107 2.427895 1.399520 0.000000 30 C 2.414617 2.789079 2.406841 1.385640 0.000000 31 C 3.718780 2.453343 1.434656 2.453155 3.718598 32 H 11.934407 13.252859 13.630356 12.751553 11.377638 33 H 11.048059 12.171462 12.164046 11.029747 9.783219 34 H 7.013449 8.280989 8.697499 7.954941 6.626083 35 H 8.022395 8.848947 8.656482 7.592992 6.617791 36 H 6.253671 7.322034 7.318936 6.246496 4.959028 37 H 2.918273 4.248342 5.279410 5.303888 4.305356 38 H 1.083850 2.130193 3.383851 3.873808 3.403280 39 H 2.145665 1.083678 2.158828 3.409925 3.872745 40 H 3.873969 3.410141 2.158142 1.083866 2.146793 41 H 3.394110 3.872081 3.390764 2.143135 1.083032 42 H 8.597627 9.716092 9.756060 8.686050 7.420733 43 H 8.483703 9.704685 9.978561 9.093544 7.781359 31 32 33 34 35 31 C 0.000000 32 H 15.039339 0.000000 33 H 13.451390 4.169238 0.000000 34 H 10.087315 5.520570 6.090899 0.000000 35 H 9.766228 8.028894 7.073285 4.194737 0.000000 36 H 8.635939 6.874055 4.861797 3.981092 5.086501 37 H 6.618336 9.765989 9.774950 5.024790 7.424577 38 H 4.581471 11.795946 11.255520 6.940397 8.454099 39 H 2.676739 14.065733 13.142908 9.078236 9.796063 40 H 2.676593 13.218341 11.214996 8.544349 7.700662 41 H 4.593501 10.748874 8.912929 6.198161 5.878080 42 H 11.062163 5.194997 2.566745 4.784609 6.244439 43 H 11.338575 4.817137 3.521855 4.761542 7.306093 36 37 38 39 40 36 H 0.000000 37 H 5.555098 0.000000 38 H 6.594531 2.273039 0.000000 39 H 8.312377 4.699700 2.451866 0.000000 40 H 6.574677 6.321775 4.957644 4.305692 0.000000 41 H 4.178308 4.779464 4.297773 4.955749 2.473233 42 H 2.481906 7.490441 8.815427 10.672158 8.961020 43 H 3.210579 6.969285 8.495331 10.557463 9.545313 41 42 43 41 H 0.000000 42 H 6.625724 0.000000 43 H 7.181336 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251970 0.0641097 0.0618546 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0561466516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.0219991185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.022926 -0.018701 0.012674 Rot= 1.000000 0.000371 -0.000017 -0.000712 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1809 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2783 1253. Error on total polarization charges = 0.00985 SCF Done: E(RwB97XD) = -1754.31443954 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000261341 -0.000086409 -0.000649242 2 9 0.000158289 0.000038998 0.000246565 3 9 0.000032928 0.000669267 0.000239020 4 8 0.000955883 0.000064820 0.000285326 5 1 -0.000235663 0.000092178 -0.000679429 6 7 0.000188823 0.000271161 0.000103827 7 7 -0.000168833 -0.000598776 0.001214826 8 7 -0.000250559 -0.000807769 0.000214699 9 7 -0.000479265 -0.000249392 0.000066592 10 7 0.000170750 -0.000006433 -0.000502401 11 6 0.000341074 0.001292231 0.000716547 12 6 0.000255990 -0.001011168 -0.001135451 13 6 -0.000655536 0.000301179 -0.000735147 14 6 -0.000155616 -0.000871781 0.000048425 15 6 -0.000478750 0.001474163 -0.000768229 16 6 0.000191167 -0.000595920 0.000090447 17 6 -0.000015371 0.000790361 0.000013560 18 6 0.000000657 -0.001628488 -0.000441002 19 6 0.000356267 0.001836327 0.000052767 20 6 -0.000756299 -0.001106438 0.000513944 21 6 0.000244871 -0.000620626 0.000456917 22 6 -0.000123502 -0.000359169 0.000614868 23 6 0.000787795 0.000234016 -0.000159331 24 6 0.000012130 0.000618232 -0.000112686 25 6 0.000008760 0.000227697 0.000020937 26 6 0.000192224 0.000592854 -0.000234006 27 6 0.000191651 0.000598665 -0.000217992 28 6 0.000023903 0.000161872 -0.000025716 29 6 -0.000220778 -0.000733543 0.000169873 30 6 -0.000036105 -0.000599154 -0.000208358 31 6 -0.000351143 -0.000060536 0.000980485 32 1 0.000025830 0.000024948 -0.000123081 33 1 -0.000038548 0.000158931 -0.000245898 34 1 -0.000149606 -0.000029698 0.000068711 35 1 -0.000070865 0.000140581 -0.000036310 36 1 0.000033333 0.000208230 0.000104540 37 1 -0.000050317 -0.000084615 0.000038867 38 1 0.000042115 -0.000244126 -0.000108572 39 1 -0.000071534 0.000077015 0.000239598 40 1 -0.000051819 0.000074148 0.000166874 41 1 0.000108127 -0.000056411 -0.000273020 42 1 -0.000006880 0.000187586 0.000091336 43 1 0.000305765 -0.000385011 -0.000103683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836327 RMS 0.000490381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001373502 RMS 0.000364503 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.23D-05 DEPred=-1.14D-04 R= 5.45D-01 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 5.0454D-01 2.2963D-01 Trust test= 5.45D-01 RLast= 7.65D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00691 0.00770 0.01057 0.01090 0.01181 Eigenvalues --- 0.01433 0.01535 0.01572 0.01612 0.01638 Eigenvalues --- 0.01649 0.01765 0.01787 0.01858 0.01959 Eigenvalues --- 0.02047 0.02097 0.02102 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02210 0.02213 Eigenvalues --- 0.02217 0.02231 0.02337 0.02379 0.02412 Eigenvalues --- 0.02495 0.02504 0.02549 0.02590 0.02629 Eigenvalues --- 0.02706 0.03005 0.04510 0.04813 0.05394 Eigenvalues --- 0.06118 0.09151 0.09187 0.11516 0.12552 Eigenvalues --- 0.12888 0.15778 0.15855 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16158 0.17683 0.18039 0.20528 0.20823 Eigenvalues --- 0.22017 0.22161 0.22950 0.23046 0.23258 Eigenvalues --- 0.23481 0.23830 0.23973 0.24353 0.24562 Eigenvalues --- 0.24687 0.24971 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.28414 0.30455 0.30529 0.30940 Eigenvalues --- 0.31178 0.33114 0.33433 0.34498 0.34903 Eigenvalues --- 0.34989 0.35050 0.35117 0.35269 0.35308 Eigenvalues --- 0.35395 0.35425 0.35518 0.35680 0.35813 Eigenvalues --- 0.35904 0.35948 0.36141 0.36929 0.39884 Eigenvalues --- 0.40508 0.41938 0.42547 0.45708 0.46135 Eigenvalues --- 0.46513 0.46809 0.47953 0.48554 0.49043 Eigenvalues --- 0.49636 0.50238 0.51579 0.52291 0.54071 Eigenvalues --- 0.54789 0.55254 0.56998 0.57986 0.60772 Eigenvalues --- 0.63915 0.64643 1.28408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.00737731D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.62280 0.95856 -0.58136 Iteration 1 RMS(Cart)= 0.01495886 RMS(Int)= 0.00004974 Iteration 2 RMS(Cart)= 0.00010406 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29374 -0.00018 -0.00001 -0.00034 -0.00035 3.29339 R2 3.23915 0.00017 -0.00086 0.00048 -0.00037 3.23877 R3 2.53797 -0.00022 0.00155 -0.00027 0.00128 2.53925 R4 2.54860 0.00009 -0.00142 0.00026 -0.00115 2.54745 R5 1.84581 0.00058 -0.00260 0.00186 -0.00075 1.84507 R6 2.60380 -0.00032 0.00023 -0.00084 -0.00060 2.60320 R7 2.56182 -0.00036 0.00174 -0.00135 0.00039 2.56221 R8 2.50187 -0.00103 0.00313 -0.00244 0.00068 2.50255 R9 2.56035 -0.00074 0.00145 -0.00257 -0.00112 2.55924 R10 2.49561 0.00028 -0.00076 0.00079 0.00002 2.49564 R11 2.53144 0.00056 -0.00209 0.00142 -0.00067 2.53077 R12 2.74745 -0.00069 0.00043 -0.00025 0.00018 2.74763 R13 2.46044 -0.00023 0.00067 -0.00024 0.00044 2.46087 R14 2.60413 -0.00086 0.00193 -0.00222 -0.00030 2.60383 R15 2.19244 -0.00049 0.00048 -0.00034 0.00014 2.19258 R16 2.04112 0.00007 0.00003 -0.00021 -0.00018 2.04095 R17 2.03975 0.00005 -0.00040 0.00022 -0.00018 2.03957 R18 2.86782 -0.00010 0.00013 -0.00053 -0.00040 2.86742 R19 2.05298 0.00019 -0.00121 0.00119 -0.00002 2.05296 R20 2.06380 0.00041 -0.00149 0.00131 -0.00018 2.06362 R21 2.95563 0.00137 0.00304 0.00061 0.00364 2.95927 R22 2.77978 0.00043 -0.00164 0.00055 -0.00111 2.77867 R23 2.80195 -0.00011 -0.00103 -0.00044 -0.00149 2.80046 R24 2.78149 0.00023 0.00053 -0.00247 -0.00193 2.77956 R25 2.98856 -0.00003 0.00004 0.00167 0.00173 2.99028 R26 2.54286 -0.00002 0.00000 -0.00006 -0.00006 2.54280 R27 2.04472 0.00006 -0.00006 -0.00006 -0.00012 2.04460 R28 2.74538 -0.00066 -0.00082 -0.00074 -0.00155 2.74384 R29 2.54615 0.00035 0.00104 0.00100 0.00205 2.54821 R30 2.05586 0.00012 -0.00032 0.00029 -0.00004 2.05583 R31 2.52052 0.00047 0.00116 0.00112 0.00229 2.52281 R32 2.79177 -0.00014 0.00016 -0.00023 -0.00007 2.79170 R33 2.04981 0.00021 -0.00074 0.00059 -0.00015 2.04966 R34 2.58364 0.00016 -0.00027 0.00046 0.00019 2.58382 R35 2.04071 0.00011 -0.00032 0.00014 -0.00018 2.04053 R36 2.78913 0.00002 0.00002 0.00019 0.00021 2.78934 R37 2.64760 -0.00033 0.00085 -0.00070 0.00015 2.64775 R38 2.64699 -0.00066 0.00139 -0.00169 -0.00030 2.64669 R39 2.61766 0.00037 -0.00073 0.00102 0.00028 2.61794 R40 2.04818 0.00025 -0.00084 0.00062 -0.00022 2.04796 R41 2.64618 -0.00051 0.00114 -0.00130 -0.00015 2.64603 R42 2.04786 0.00015 -0.00056 0.00038 -0.00018 2.04767 R43 2.64471 -0.00031 0.00074 -0.00078 -0.00004 2.64467 R44 2.71111 0.00044 -0.00111 0.00118 0.00007 2.71117 R45 2.61848 0.00047 -0.00087 0.00121 0.00035 2.61883 R46 2.04821 0.00010 -0.00044 0.00020 -0.00023 2.04798 R47 2.04663 0.00020 -0.00065 0.00062 -0.00003 2.04660 A1 1.55621 -0.00062 0.00276 -0.00307 -0.00029 1.55593 A2 1.86516 -0.00016 0.00099 -0.00200 -0.00101 1.86414 A3 1.79522 -0.00051 0.00502 -0.00670 -0.00168 1.79354 A4 1.79521 -0.00081 0.00397 -0.00530 -0.00132 1.79389 A5 1.91037 0.00024 0.00060 0.00052 0.00113 1.91150 A6 2.09726 -0.00127 -0.00014 -0.00086 -0.00100 2.09626 A7 2.27532 0.00103 -0.00040 0.00028 -0.00013 2.27519 A8 1.94977 0.00004 0.00003 -0.00048 -0.00043 1.94933 A9 1.99846 0.00085 -0.00606 0.00765 0.00159 2.00005 A10 2.16054 -0.00054 0.00382 -0.00456 -0.00074 2.15980 A11 2.12418 -0.00031 0.00224 -0.00310 -0.00085 2.12333 A12 1.92549 0.00024 -0.00353 0.00381 0.00027 1.92577 A13 2.21443 -0.00039 0.00320 -0.00345 -0.00026 2.21417 A14 2.14325 0.00015 0.00035 -0.00035 -0.00002 2.14324 A15 1.92699 -0.00055 -0.00406 0.00320 -0.00085 1.92613 A16 1.88667 0.00069 0.00429 -0.00182 0.00248 1.88915 A17 1.90798 -0.00050 -0.00111 -0.00080 -0.00190 1.90607 A18 1.96031 0.00025 0.00421 -0.00281 0.00140 1.96172 A19 1.87767 0.00011 -0.00201 0.00116 -0.00084 1.87682 A20 1.90377 -0.00003 -0.00151 0.00110 -0.00042 1.90336 A21 1.97931 -0.00115 -0.00067 0.00050 -0.00019 1.97911 A22 2.00535 0.00045 -0.00669 0.00649 -0.00019 2.00515 A23 2.00581 0.00043 0.00196 -0.00183 0.00015 2.00595 A24 2.11764 0.00062 0.00696 -0.00871 -0.00175 2.11589 A25 2.10438 0.00062 -0.00101 0.00313 0.00210 2.10648 A26 2.03708 -0.00064 -0.00218 0.00106 -0.00112 2.03596 A27 2.16604 0.00074 0.00719 -0.00522 0.00197 2.16800 A28 1.94164 0.00008 -0.00136 0.00234 0.00098 1.94261 A29 2.07334 -0.00016 -0.00233 0.00237 0.00005 2.07339 A30 2.09624 -0.00004 -0.00003 -0.00175 -0.00177 2.09448 A31 2.10138 -0.00024 0.00159 -0.00218 -0.00061 2.10077 A32 2.07870 0.00024 -0.00167 0.00203 0.00037 2.07907 A33 2.10299 0.00000 0.00008 0.00016 0.00025 2.10323 A34 2.11156 -0.00018 0.00051 -0.00171 -0.00120 2.11035 A35 2.07689 -0.00011 -0.00003 -0.00044 -0.00048 2.07641 A36 2.07989 0.00028 -0.00008 0.00163 0.00155 2.08143 A37 2.02031 0.00064 -0.00055 0.00355 0.00297 2.02328 A38 2.06966 -0.00027 0.00076 -0.00184 -0.00115 2.06852 A39 2.17688 -0.00039 0.00129 -0.00275 -0.00153 2.17535 A40 2.14767 -0.00100 -0.00049 -0.00442 -0.00488 2.14279 A41 2.06722 0.00050 0.00377 -0.00440 -0.00066 2.06656 A42 2.12332 -0.00092 -0.00361 0.00144 -0.00221 2.12111 A43 2.08513 0.00046 0.00085 0.00287 0.00369 2.08882 A44 2.19167 -0.00061 -0.00049 0.00093 0.00045 2.19212 A45 2.02676 0.00050 -0.00208 0.00170 -0.00039 2.02637 A46 2.13549 -0.00032 -0.00358 0.00216 -0.00142 2.13407 A47 1.93452 0.00003 0.00264 -0.00392 -0.00126 1.93326 A48 1.94406 0.00006 0.00176 -0.00095 0.00080 1.94486 A49 1.99023 0.00048 -0.00205 0.00249 0.00046 1.99069 A50 2.19624 -0.00001 -0.00006 -0.00015 -0.00021 2.19603 A51 2.09660 -0.00046 0.00215 -0.00240 -0.00025 2.09635 A52 1.93023 0.00040 -0.00223 0.00256 0.00034 1.93057 A53 2.10275 -0.00021 0.00067 -0.00165 -0.00098 2.10177 A54 2.25020 -0.00019 0.00153 -0.00090 0.00063 2.25083 A55 1.99820 -0.00029 0.00159 -0.00165 -0.00005 1.99815 A56 2.07845 -0.00017 0.00100 -0.00092 0.00007 2.07852 A57 2.20649 0.00046 -0.00256 0.00254 -0.00003 2.20647 A58 2.11703 0.00039 -0.00214 0.00212 -0.00002 2.11701 A59 2.08848 -0.00015 0.00089 -0.00084 0.00004 2.08852 A60 2.07768 -0.00024 0.00125 -0.00128 -0.00003 2.07765 A61 2.10712 0.00016 -0.00074 0.00074 -0.00001 2.10712 A62 2.10345 -0.00017 0.00115 -0.00090 0.00025 2.10370 A63 2.07255 0.00001 -0.00040 0.00016 -0.00024 2.07231 A64 2.08768 0.00021 -0.00119 0.00099 -0.00020 2.08748 A65 2.09810 0.00011 -0.00116 0.00098 -0.00019 2.09791 A66 2.09739 -0.00033 0.00236 -0.00197 0.00039 2.09778 A67 2.09895 -0.00049 0.00259 -0.00220 0.00039 2.09934 A68 2.09178 0.00011 -0.00108 0.00089 -0.00019 2.09158 A69 2.09246 0.00038 -0.00151 0.00131 -0.00020 2.09225 A70 2.08697 0.00035 -0.00195 0.00156 -0.00039 2.08658 A71 2.09716 -0.00034 0.00244 -0.00193 0.00051 2.09768 A72 2.09905 -0.00001 -0.00049 0.00037 -0.00013 2.09893 A73 2.10794 0.00001 0.00004 0.00018 0.00023 2.10817 A74 2.08109 -0.00023 0.00191 -0.00161 0.00030 2.08139 A75 2.09416 0.00022 -0.00196 0.00143 -0.00053 2.09363 A76 3.13674 0.00044 0.00403 0.00366 0.00768 3.14442 A77 3.14205 -0.00003 -0.00048 -0.00004 -0.00052 3.14152 D1 0.01304 -0.00027 -0.01000 0.00814 -0.00186 0.01118 D2 3.13778 -0.00018 -0.00574 0.00404 -0.00170 3.13609 D3 -0.01439 0.00028 0.00937 -0.00729 0.00208 -0.01231 D4 3.12314 0.00006 0.00573 -0.00504 0.00069 3.12383 D5 -0.84387 -0.00026 0.00030 -0.00507 -0.00477 -0.84864 D6 1.69817 -0.00016 0.00227 -0.01080 -0.00851 1.68965 D7 2.92044 -0.00034 0.00038 -0.00878 -0.00843 2.91201 D8 -0.00670 -0.00009 -0.00036 -0.00038 -0.00075 -0.00745 D9 3.13379 0.00004 0.00219 -0.00202 0.00016 3.13395 D10 0.00695 -0.00003 -0.00368 0.00375 0.00007 0.00703 D11 -3.13879 0.00012 -0.00480 0.00377 -0.00105 -3.13984 D12 0.00096 -0.00018 -0.00618 0.00522 -0.00096 -0.00000 D13 3.12160 -0.00009 -0.00351 0.00273 -0.00078 3.12082 D14 0.00365 0.00017 0.00405 -0.00298 0.00108 0.00472 D15 -3.13686 0.00003 0.00157 -0.00138 0.00019 -3.13668 D16 -0.00526 0.00013 0.00647 -0.00591 0.00057 -0.00469 D17 3.14029 -0.00001 0.00757 -0.00592 0.00164 -3.14126 D18 -3.12307 0.00007 0.00343 -0.00306 0.00037 -3.12269 D19 0.02248 -0.00007 0.00453 -0.00308 0.00144 0.02392 D20 -0.83892 0.00041 0.01101 -0.00102 0.01000 -0.82892 D21 -2.98952 -0.00000 0.00552 0.00164 0.00716 -2.98236 D22 1.22340 -0.00009 0.00549 0.00182 0.00731 1.23071 D23 2.27673 0.00050 0.01434 -0.00410 0.01024 2.28697 D24 0.12613 0.00009 0.00885 -0.00145 0.00741 0.13354 D25 -1.94413 -0.00000 0.00882 -0.00127 0.00755 -1.93658 D26 -0.00779 0.00018 0.00764 -0.00655 0.00109 -0.00670 D27 -3.13358 0.00009 0.00367 -0.00273 0.00094 -3.13265 D28 -0.00378 0.00004 -0.00014 0.00072 0.00058 -0.00320 D29 -3.13530 0.00000 -0.00377 0.00426 0.00048 -3.13482 D30 1.18055 -0.00083 -0.00612 -0.01376 -0.01989 1.16066 D31 -1.31852 -0.00081 -0.00282 -0.01371 -0.01653 -1.33505 D32 -2.62256 -0.00086 -0.00499 -0.01184 -0.01683 -2.63939 D33 -2.99547 -0.00017 -0.00062 -0.01575 -0.01637 -3.01184 D34 0.78864 -0.00015 0.00268 -0.01570 -0.01301 0.77563 D35 -0.51540 -0.00020 0.00051 -0.01382 -0.01331 -0.52871 D36 -0.90025 0.00002 -0.00127 -0.01532 -0.01660 -0.91684 D37 2.88387 0.00004 0.00203 -0.01527 -0.01323 2.87063 D38 1.57982 -0.00001 -0.00014 -0.01340 -0.01354 1.56629 D39 -0.02756 0.00006 0.00695 -0.00691 0.00002 -0.02754 D40 -2.57891 -0.00028 0.00054 -0.00430 -0.00377 -2.58268 D41 2.46269 -0.00050 0.00568 -0.00909 -0.00340 2.45929 D42 -0.08866 -0.00084 -0.00072 -0.00648 -0.00719 -0.09585 D43 0.08223 -0.00016 0.00521 -0.00617 -0.00096 0.08127 D44 2.66920 -0.00021 0.00397 -0.00289 0.00109 2.67029 D45 -2.38849 0.00043 0.00501 -0.00897 -0.00396 -2.39245 D46 0.19848 0.00038 0.00378 -0.00570 -0.00191 0.19657 D47 -2.92867 -0.00025 -0.00615 0.00748 0.00133 -2.92734 D48 0.22954 -0.00023 -0.00627 0.00714 0.00086 0.23041 D49 -0.30428 0.00030 0.00235 0.00273 0.00509 -0.29919 D50 2.85393 0.00032 0.00223 0.00239 0.00462 2.85855 D51 2.24172 0.00011 -0.00330 0.00664 0.00334 2.24506 D52 -0.88325 0.00013 -0.00342 0.00629 0.00287 -0.88038 D53 0.11043 -0.00028 -0.00271 -0.00467 -0.00740 0.10303 D54 3.12276 -0.00007 0.00508 -0.00535 -0.00027 3.12249 D55 -2.46854 -0.00037 -0.00838 -0.00198 -0.01037 -2.47891 D56 0.54379 -0.00016 -0.00060 -0.00266 -0.00324 0.54054 D57 1.27749 -0.00013 -0.00176 -0.00755 -0.00932 1.26817 D58 -1.99337 0.00008 0.00602 -0.00823 -0.00219 -1.99556 D59 -0.20632 -0.00031 -0.00308 -0.00045 -0.00352 -0.20984 D60 -2.55677 -0.00008 -0.00520 0.00358 -0.00161 -2.55838 D61 2.28626 -0.00048 -0.00978 0.00537 -0.00441 2.28185 D62 -0.06419 -0.00025 -0.01190 0.00941 -0.00250 -0.06669 D63 3.13183 0.00008 -0.00502 0.00543 0.00040 3.13223 D64 -0.19594 -0.00001 -0.00263 0.00218 -0.00046 -0.19640 D65 -0.02661 0.00006 -0.00492 0.00580 0.00087 -0.02574 D66 2.92880 -0.00003 -0.00253 0.00255 0.00001 2.92881 D67 -2.81873 -0.00020 0.00337 -0.00922 -0.00586 -2.82459 D68 0.50678 -0.00007 -0.00421 -0.00311 -0.00733 0.49945 D69 0.50531 -0.00010 0.00097 -0.00589 -0.00493 0.50037 D70 -2.45237 0.00003 -0.00660 0.00022 -0.00640 -2.45877 D71 -0.26967 0.00027 0.00089 0.00569 0.00656 -0.26311 D72 2.67526 0.00016 0.00891 -0.00067 0.00822 2.68348 D73 2.74192 0.00025 0.00742 -0.00214 0.00525 2.74717 D74 -0.26612 -0.00008 -0.00125 -0.00100 -0.00224 -0.26836 D75 -0.09014 -0.00001 -0.00485 0.01085 0.00600 -0.08414 D76 3.03366 0.00010 -0.00039 0.00656 0.00618 3.03983 D77 1.23735 0.00015 -0.00514 0.01223 0.00709 1.24444 D78 -1.92204 0.00026 -0.00067 0.00795 0.00727 -1.91477 D79 -2.69912 -0.00010 -0.00267 0.00702 0.00435 -2.69477 D80 0.42467 0.00001 0.00179 0.00274 0.00453 0.42920 D81 0.01351 -0.00024 -0.00737 0.00541 -0.00197 0.01155 D82 -3.13902 -0.00020 -0.00340 0.00154 -0.00186 -3.14088 D83 -3.12358 0.00000 -0.00333 0.00291 -0.00042 -3.12400 D84 0.00708 0.00004 0.00064 -0.00096 -0.00032 0.00676 D85 -2.96067 0.00004 0.00152 -0.00075 0.00077 -2.95990 D86 0.18146 0.00003 0.00167 -0.00112 0.00055 0.18200 D87 0.19231 -0.00000 -0.00263 0.00329 0.00066 0.19297 D88 -2.94875 -0.00001 -0.00248 0.00292 0.00044 -2.94831 D89 -3.13301 0.00001 -0.00020 0.00002 -0.00018 -3.13319 D90 0.01986 0.00002 -0.00106 0.00077 -0.00030 0.01957 D91 0.00806 0.00001 -0.00035 0.00039 0.00004 0.00810 D92 -3.12226 0.00003 -0.00121 0.00114 -0.00007 -3.12233 D93 3.13504 -0.00001 0.00047 -0.00029 0.00017 3.13521 D94 -0.00520 -0.00001 0.00063 -0.00019 0.00044 -0.00476 D95 -0.00603 -0.00001 0.00061 -0.00066 -0.00004 -0.00608 D96 3.13691 -0.00001 0.00078 -0.00056 0.00022 3.13714 D97 -0.00461 -0.00000 -0.00010 0.00004 -0.00006 -0.00467 D98 -3.14042 0.00000 -0.00032 0.00032 -0.00000 -3.14043 D99 3.12590 -0.00002 0.00076 -0.00070 0.00006 3.12596 D100 -0.00991 -0.00001 0.00054 -0.00042 0.00012 -0.00980 D101 -0.00094 -0.00000 0.00031 -0.00022 0.00008 -0.00086 D102 -3.13953 0.00000 -0.00007 0.00022 0.00015 -3.13938 D103 3.13487 -0.00001 0.00051 -0.00049 0.00002 3.13489 D104 -0.00372 -0.00000 0.00013 -0.00005 0.00009 -0.00363 D105 0.00293 0.00000 -0.00005 -0.00004 -0.00008 0.00285 D106 -3.14050 0.00001 -0.00040 0.00034 -0.00005 -3.14056 D107 3.14152 -0.00000 0.00033 -0.00048 -0.00015 3.14137 D108 -0.00192 -0.00000 -0.00002 -0.00010 -0.00012 -0.00204 D109 0.00061 0.00001 -0.00042 0.00048 0.00006 0.00067 D110 3.14084 0.00000 -0.00059 0.00038 -0.00021 3.14063 D111 -3.13914 0.00000 -0.00007 0.00010 0.00003 -3.13911 D112 0.00109 0.00000 -0.00024 0.00000 -0.00024 0.00085 Item Value Threshold Converged? Maximum Force 0.001374 0.000002 NO RMS Force 0.000365 0.000001 NO Maximum Displacement 0.077185 0.000006 NO RMS Displacement 0.014928 0.000004 NO Predicted change in Energy=-8.624664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.679170 5.274531 7.284606 2 9 0 -1.119847 8.017653 3.911571 3 9 0 3.880198 9.705271 3.934119 4 8 0 3.116786 5.646631 4.847196 5 1 0 3.303225 5.423659 3.915091 6 7 0 5.284715 7.426041 0.935144 7 7 0 4.397330 6.024725 2.458880 8 7 0 4.983823 7.079805 3.072826 9 7 0 2.052201 7.522299 8.464407 10 7 0 -0.483517 9.379072 15.403603 11 6 0 4.601645 6.280583 1.179479 12 6 0 5.501881 7.902295 2.151601 13 6 0 4.954043 7.189035 4.522397 14 6 0 3.550348 6.939605 5.041865 15 6 0 2.435377 8.033065 4.925794 16 6 0 1.072177 7.559322 4.589042 17 6 0 0.116844 8.436070 4.229502 18 6 0 0.353901 9.857231 4.409339 19 6 0 1.641627 10.252563 4.347708 20 6 0 2.664460 9.398500 4.429211 21 6 0 3.089207 7.566831 6.289278 22 6 0 2.308572 6.898360 7.350496 23 6 0 1.026293 5.491240 8.854380 24 6 0 1.325740 6.736708 9.332552 25 6 0 0.937143 7.288177 10.645415 26 6 0 0.391372 6.472007 11.644995 27 6 0 0.021533 7.003839 12.869567 28 6 0 0.200570 8.371180 13.112325 29 6 0 0.750626 9.197073 12.125442 30 6 0 1.114318 8.653259 10.903761 31 6 0 -0.178153 8.926776 14.379693 32 1 0 4.244938 5.617869 0.404869 33 1 0 6.020730 8.813564 2.407063 34 1 0 0.851999 6.501811 4.650858 35 1 0 -0.469219 10.482195 4.749062 36 1 0 3.726210 8.344725 6.696144 37 1 0 0.462436 4.700309 9.326039 38 1 0 0.260226 5.409362 11.477476 39 1 0 -0.398738 6.364562 13.636930 40 1 0 0.889400 10.254987 12.315334 41 1 0 1.539747 9.286540 10.135068 42 1 0 5.328708 8.171047 4.797172 43 1 0 5.604952 6.425617 4.953698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.170744 0.000000 3 F 5.975094 5.277217 0.000000 4 O 2.854149 4.944310 4.229547 0.000000 5 H 3.743451 5.127610 4.320354 0.976368 0.000000 6 N 7.612137 7.087139 4.020125 4.813561 4.100722 7 N 5.589170 6.043287 3.998771 2.736202 1.918045 8 N 5.649676 6.232002 2.975379 2.947576 2.505322 9 N 2.565841 5.570960 5.350743 4.211376 5.163877 10 N 9.351074 11.589875 12.275891 11.761422 12.726768 11 C 6.842921 6.573979 4.453876 4.007349 3.147028 12 C 6.918526 6.852597 3.009642 4.247697 3.753348 13 C 4.692539 6.160508 2.798331 2.420747 2.492102 14 C 3.362093 4.924477 2.997467 1.377554 1.904936 15 C 3.707473 3.697094 2.422230 2.483056 2.929792 16 C 3.585356 2.339659 3.594302 2.811665 3.161146 17 C 4.665818 1.343711 3.982582 4.142725 4.396191 18 C 5.569977 2.409099 3.561418 5.055137 5.347836 19 C 5.779930 3.579215 2.341321 4.862119 5.125074 20 C 5.111868 4.061486 1.348052 3.802082 4.058534 21 C 2.869411 4.855191 3.278013 2.401568 3.205581 22 C 1.742788 4.983280 4.692589 2.913168 3.868602 23 C 1.713884 5.951474 7.078969 4.522370 5.439261 24 C 2.541054 6.083483 6.669385 4.951216 5.914679 25 C 3.987532 7.078701 7.716568 6.408187 7.373739 26 C 4.701633 8.029860 9.059995 7.370156 8.326424 27 C 6.077011 9.087149 10.100954 8.705231 9.666908 28 C 6.762972 9.301740 9.977922 9.178226 10.144134 29 C 6.299382 8.506314 8.783522 8.436659 9.389583 30 C 4.983286 7.367918 7.571839 7.052069 8.003946 31 C 8.193216 10.549639 11.233267 10.605870 11.571504 32 H 7.350635 6.843745 5.412531 4.583429 3.639533 33 H 7.427269 7.340631 2.776493 4.941316 4.598960 34 H 3.021102 2.594706 4.466079 2.428815 2.777099 35 H 6.177728 2.683035 4.492792 6.020942 6.365189 36 H 3.736676 5.598669 3.082788 3.327119 4.055342 37 H 2.444917 6.544071 8.111938 5.291610 6.153997 38 H 4.428514 8.121005 9.405385 7.223355 8.151670 39 H 6.771845 9.891174 11.118191 9.493880 10.445285 40 H 7.122983 8.925580 8.915819 9.053799 9.986609 41 H 4.923493 6.885887 6.641146 6.610415 7.531256 42 H 5.281691 6.510890 2.279668 3.356751 3.525448 43 H 4.708492 6.988815 3.843233 2.609431 2.716720 6 7 8 9 10 6 N 0.000000 7 N 2.252313 0.000000 8 N 2.186345 1.354289 0.000000 9 N 8.194402 6.618815 6.152995 0.000000 10 N 15.697871 14.235174 13.683073 7.617737 0.000000 11 C 1.355861 1.320634 2.090354 7.817397 15.420285 12 C 1.324292 2.199937 1.339227 7.203902 14.615794 13 C 3.610250 2.433854 1.453985 4.906241 12.359773 14 C 4.484396 2.868135 2.439594 3.781239 11.383702 15 C 4.940901 3.737426 3.291925 3.595760 10.959752 16 C 5.578012 4.236652 4.222537 3.997533 11.076389 17 C 6.211268 5.222283 5.183130 4.744998 11.229881 18 C 6.503357 5.902687 5.562062 4.977922 11.036474 19 C 5.736455 5.388523 4.781421 4.956827 11.292124 20 C 4.792164 4.274037 3.549023 4.491971 11.416980 21 C 5.788509 4.331423 3.764615 2.410094 9.955878 22 C 7.091729 5.390181 5.048599 1.302238 8.877062 23 C 9.197386 7.249201 7.184145 2.308628 7.764476 24 C 9.309411 7.562337 7.258337 1.377887 6.863903 25 C 10.640008 8.977113 8.588547 2.460684 5.387993 26 C 11.813378 10.031573 9.743824 3.738663 4.831521 27 C 13.050280 11.335284 10.982087 4.878304 3.509721 28 C 13.229722 11.688221 11.195476 5.074670 2.594953 29 C 12.203167 10.807620 10.215313 4.231092 3.507503 30 C 10.875276 9.434160 8.875380 2.847656 4.829954 31 C 14.589415 13.094377 12.565927 6.475928 1.160263 32 H 2.152164 2.099456 3.130687 8.566861 16.169940 33 H 2.152553 3.227342 2.127048 7.355814 14.544246 34 H 5.857449 4.195444 4.460520 4.126141 11.210877 35 H 7.549425 6.985505 6.642416 5.377949 10.711504 36 H 6.038381 4.877213 4.038570 2.570106 9.726845 37 H 10.054408 8.024671 8.075123 3.351625 7.728029 38 H 11.851298 9.941296 9.784727 4.093197 5.632604 39 H 13.955779 12.168260 11.877871 5.839730 3.495081 40 H 12.523197 11.284962 10.595755 4.863057 3.491352 41 H 10.105684 8.816409 8.161286 2.483196 5.644433 42 H 3.933476 3.307835 2.069570 4.960341 12.154739 43 H 4.153574 2.800568 2.086010 5.113690 12.449614 11 12 13 14 15 11 C 0.000000 12 C 2.094134 0.000000 13 C 3.482035 2.535654 0.000000 14 C 4.056792 3.617856 1.517374 0.000000 15 C 4.668917 4.137233 2.686782 1.565978 0.000000 16 C 5.071236 5.067645 3.900056 2.594307 1.481941 17 C 5.836283 5.796655 5.003936 3.832531 2.454145 18 C 6.423996 5.951542 5.319151 4.373774 2.815466 19 C 5.880136 5.024759 4.515288 3.885970 2.427013 20 C 4.902534 3.934093 3.183176 2.684456 1.470879 21 C 5.481965 4.801448 2.596577 1.470408 1.582390 22 C 6.612207 6.183334 3.883446 2.621733 2.680077 23 C 8.503546 8.412569 6.088990 4.796236 4.886735 24 C 8.798420 8.388373 6.042084 4.837359 4.725606 25 C 10.200380 9.662238 7.323706 6.192747 5.959331 26 C 11.282289 10.876008 8.489022 7.334787 7.194617 27 C 12.576115 12.071298 9.697382 8.586593 8.365972 28 C 12.889253 12.184466 9.888369 8.854532 8.492818 29 C 11.964546 11.123326 8.916683 7.944285 7.485200 30 C 10.599656 9.819112 7.590076 6.575156 6.153530 31 C 14.286162 13.521781 11.248354 10.249175 9.849135 32 H 1.080023 3.138404 4.463790 4.871465 5.435664 33 H 3.152262 1.079294 2.872552 4.068991 4.450611 34 H 5.114612 5.461598 4.161196 2.761456 2.219778 35 H 7.490603 7.004051 6.348863 5.365873 3.803439 36 H 5.954885 4.899146 2.751068 2.177597 2.213034 37 H 9.273443 9.333878 7.031591 5.736183 5.861904 38 H 11.209624 10.984608 8.577429 7.388074 7.385096 39 H 13.423820 13.003642 10.602204 9.476344 9.311283 40 H 12.392897 11.406647 9.308665 8.424710 7.869706 41 H 9.930436 9.019445 6.896305 5.957460 5.432300 42 H 4.146103 2.664819 1.086381 2.176899 2.899474 43 H 3.907990 3.169061 1.092020 2.119753 3.553994 16 17 18 19 20 16 C 0.000000 17 C 1.345592 0.000000 18 C 2.414249 1.451977 0.000000 19 C 2.763343 2.374570 1.348452 0.000000 20 C 2.437927 2.730660 2.355740 1.335011 0.000000 21 C 2.638043 3.719301 4.032618 3.616400 2.644858 22 C 3.096961 4.112034 4.607175 4.551069 3.861510 23 C 4.740482 5.557753 6.266768 6.584750 6.126368 24 C 4.820983 5.512747 5.909329 6.108167 5.737601 25 C 6.063943 6.569208 6.769702 6.996071 6.788099 26 C 7.171625 7.676095 7.988483 8.313011 8.111648 27 C 8.365376 8.758487 8.934639 9.262883 9.162919 28 C 8.606111 8.883454 8.830278 9.079359 9.084196 29 C 7.718998 7.957806 7.754446 7.899436 7.933178 30 C 6.408912 6.751879 6.648707 6.768875 6.699114 31 C 9.964441 10.166326 10.027800 10.281539 10.359299 32 H 5.598478 6.293745 7.010573 6.618428 5.743379 33 H 5.551786 6.190287 6.100106 5.001336 3.961789 34 H 1.081956 2.111718 3.400776 3.844939 3.424172 35 H 3.308277 2.190899 1.087897 2.160900 3.331163 36 H 3.478595 4.372664 4.346219 3.674301 2.716016 37 H 5.566406 6.328510 7.125978 7.549954 7.134482 38 H 7.261688 7.855868 8.351699 8.729174 8.448172 39 H 9.244204 9.646589 9.895132 10.274692 10.167107 40 H 8.185083 8.323820 7.934086 8.003057 8.128674 41 H 5.827547 6.133813 5.875022 5.868315 5.816728 42 H 4.305297 5.249382 5.267100 4.257851 2.956392 43 H 4.686609 5.889457 6.296494 5.542624 4.214215 21 22 23 24 25 21 C 0.000000 22 C 1.477304 0.000000 23 C 3.891457 2.426086 0.000000 24 C 3.613922 2.218251 1.367299 0.000000 25 C 4.866720 3.590162 2.538648 1.476054 0.000000 26 C 6.095954 4.722304 3.025320 2.508087 1.401128 27 C 7.282018 5.975100 4.406725 3.779258 2.421991 28 C 7.452863 6.309639 5.206339 4.268980 2.793041 29 C 6.495187 5.523711 4.950660 3.766216 2.422633 30 C 5.135560 4.139035 3.769095 2.487281 1.400566 31 C 8.830623 7.727087 6.616848 5.703659 4.227732 32 H 6.305587 7.323312 9.042673 9.459230 10.890373 33 H 5.021928 6.471912 8.806255 8.620827 9.800005 34 H 2.970486 3.093041 4.326803 4.711461 6.046514 35 H 4.851187 5.227567 6.633236 6.185381 6.851758 36 H 1.084635 2.128343 4.482176 3.911345 4.948932 37 H 4.933436 3.484597 1.079801 2.211845 2.943324 38 H 6.290883 4.841983 2.733898 2.738224 2.163444 39 H 8.221873 6.865400 5.066181 4.651880 3.403939 40 H 6.955479 6.158783 5.889841 4.633105 3.404830 41 H 4.488689 3.748111 4.038329 2.681693 2.148731 42 H 2.758047 4.154566 6.492540 6.216973 7.366631 43 H 3.068406 4.102956 6.087076 6.130481 7.411349 26 27 28 29 30 26 C 0.000000 27 C 1.385354 0.000000 28 C 2.407555 1.400216 0.000000 29 C 2.790319 2.428080 1.399499 0.000000 30 C 2.414527 2.789114 2.406710 1.385824 0.000000 31 C 3.718713 2.453169 1.434692 2.453026 3.718520 32 H 11.913016 13.233547 13.616793 12.743341 11.368426 33 H 11.068511 12.195469 12.193137 11.062005 9.812872 34 H 7.009351 8.275801 8.689955 7.946327 6.617880 35 H 8.023472 8.847734 8.651541 7.586207 6.613087 36 H 6.254545 7.323507 7.321079 6.249629 4.961977 37 H 2.919164 4.249381 5.280135 5.304771 4.305807 38 H 1.083732 2.130082 3.383586 3.873901 3.403159 39 H 2.145606 1.083581 2.158911 3.410096 3.872684 40 H 3.874058 3.410327 2.158335 1.083743 2.146778 41 H 3.394149 3.872104 3.390477 2.142966 1.083017 42 H 8.611429 9.730984 9.771367 8.701443 7.435325 43 H 8.482749 9.704118 9.977763 9.092819 7.780196 31 32 33 34 35 31 C 0.000000 32 H 15.026919 0.000000 33 H 13.482686 4.168294 0.000000 34 H 10.079280 5.506525 6.090534 0.000000 35 H 9.759769 8.047171 7.098502 4.195083 0.000000 36 H 8.638272 6.876406 4.886804 3.980027 5.095246 37 H 6.619123 9.733268 9.781908 5.025384 7.432826 38 H 4.581183 11.769623 11.271397 6.938757 8.457972 39 H 2.676807 14.043102 13.164995 9.073735 9.795615 40 H 2.676825 13.214449 11.250870 8.534161 7.690639 41 H 4.593196 10.744951 8.945668 6.189044 5.871507 42 H 11.077967 5.194766 2.569892 4.780030 6.241770 43 H 11.337966 4.816008 3.515751 4.763201 7.307069 36 37 38 39 40 36 H 0.000000 37 H 5.554308 0.000000 38 H 6.594735 2.274275 0.000000 39 H 8.313287 4.700546 2.451506 0.000000 40 H 6.578136 6.322391 4.957615 4.305964 0.000000 41 H 4.182562 4.780025 4.297877 4.955676 2.472731 42 H 2.490836 7.499151 8.828526 10.686831 8.976248 43 H 3.201370 6.967031 8.494619 10.556825 9.544327 41 42 43 41 H 0.000000 42 H 6.640308 0.000000 43 H 7.180346 1.774073 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248069 0.0641810 0.0618493 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.6630800166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.6289625336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.005551 0.008852 -0.004709 Rot= 1.000000 -0.000207 0.000133 0.000352 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2872 1724. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2833 1267. Error on total polarization charges = 0.00985 SCF Done: E(RwB97XD) = -1754.31450723 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000076713 -0.000036697 -0.000598157 2 9 0.000498981 0.000192895 0.000256178 3 9 0.000645629 0.000474279 -0.000248502 4 8 0.000375178 0.000674880 0.001626311 5 1 0.000185508 -0.000493392 -0.001345170 6 7 -0.000152191 -0.000211651 0.000839362 7 7 0.000120258 -0.000066174 -0.000101807 8 7 -0.000299640 0.000016763 0.001311716 9 7 -0.000377049 -0.000419987 -0.000169192 10 7 0.000147076 -0.000356861 -0.000559652 11 6 0.000358792 0.000954244 -0.000209946 12 6 0.000206450 -0.000755131 -0.001370221 13 6 -0.000154744 -0.000278822 -0.000254802 14 6 -0.000628275 -0.000726430 -0.000141362 15 6 -0.000671659 0.001173712 -0.000578878 16 6 0.000333946 -0.000581144 0.000136121 17 6 -0.000598695 0.000620866 -0.000152128 18 6 0.000369363 -0.001491905 -0.000301599 19 6 0.000226270 0.001310574 -0.000048984 20 6 -0.001090302 -0.000697589 0.000607002 21 6 0.000366926 -0.000486625 0.000273296 22 6 -0.000086520 -0.000196321 0.000667213 23 6 0.000641759 0.000263203 -0.000195863 24 6 -0.000037038 0.000522283 0.000011140 25 6 0.000023599 0.000037965 0.000039168 26 6 0.000160034 0.000722620 -0.000138901 27 6 0.000305530 0.000549127 -0.000530974 28 6 -0.000092431 -0.000049195 0.000229067 29 6 -0.000193422 -0.000941234 0.000006806 30 6 -0.000069517 -0.000381605 -0.000073632 31 6 -0.000250084 0.000599944 0.000930634 32 1 -0.000007992 -0.000021867 -0.000196811 33 1 -0.000077077 0.000315924 -0.000133646 34 1 -0.000173359 -0.000063049 0.000099664 35 1 -0.000124514 0.000161830 -0.000002379 36 1 0.000032460 0.000285107 0.000170833 37 1 -0.000125745 -0.000077005 0.000142135 38 1 0.000051903 -0.000324915 -0.000158020 39 1 -0.000097201 0.000064830 0.000299989 40 1 -0.000057075 0.000142705 0.000215475 41 1 0.000130163 -0.000079314 -0.000302007 42 1 -0.000110614 0.000119973 -0.000050641 43 1 0.000372030 -0.000466812 0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626311 RMS 0.000491311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432229 RMS 0.000274250 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.77D-05 DEPred=-8.62D-05 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 6.34D-02 DXNew= 5.0454D-01 1.9024D-01 Trust test= 7.85D-01 RLast= 6.34D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00553 0.00974 0.01064 0.01089 0.01159 Eigenvalues --- 0.01442 0.01545 0.01567 0.01612 0.01646 Eigenvalues --- 0.01759 0.01787 0.01794 0.01853 0.02010 Eigenvalues --- 0.02062 0.02095 0.02103 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02213 0.02215 Eigenvalues --- 0.02217 0.02250 0.02337 0.02383 0.02452 Eigenvalues --- 0.02496 0.02519 0.02549 0.02587 0.02697 Eigenvalues --- 0.02872 0.02922 0.04590 0.04990 0.05469 Eigenvalues --- 0.06569 0.09165 0.09179 0.11291 0.12148 Eigenvalues --- 0.12759 0.15784 0.15969 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16113 Eigenvalues --- 0.16310 0.17433 0.17973 0.20486 0.20824 Eigenvalues --- 0.22014 0.22447 0.23028 0.23074 0.23338 Eigenvalues --- 0.23499 0.23823 0.24256 0.24550 0.24595 Eigenvalues --- 0.24691 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.26162 0.29222 0.30359 0.30532 0.30785 Eigenvalues --- 0.32106 0.33274 0.33413 0.34518 0.34903 Eigenvalues --- 0.35005 0.35078 0.35135 0.35303 0.35327 Eigenvalues --- 0.35392 0.35425 0.35511 0.35663 0.35736 Eigenvalues --- 0.35905 0.35931 0.36156 0.37067 0.40073 Eigenvalues --- 0.40449 0.41937 0.42552 0.45776 0.46076 Eigenvalues --- 0.46755 0.47926 0.48047 0.48533 0.49026 Eigenvalues --- 0.49654 0.50788 0.51740 0.53259 0.54329 Eigenvalues --- 0.55060 0.56158 0.57742 0.58182 0.61148 Eigenvalues --- 0.63114 0.65383 1.28790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.70290832D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24003 0.13568 -0.05326 -0.32245 Iteration 1 RMS(Cart)= 0.01306995 RMS(Int)= 0.00004159 Iteration 2 RMS(Cart)= 0.00007207 RMS(Int)= 0.00001104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29339 -0.00018 -0.00028 -0.00034 -0.00062 3.29277 R2 3.23877 0.00025 -0.00122 0.00118 -0.00005 3.23873 R3 2.53925 -0.00058 0.00282 -0.00189 0.00092 2.54017 R4 2.54745 0.00078 -0.00246 0.00197 -0.00049 2.54696 R5 1.84507 0.00143 -0.00275 0.00334 0.00059 1.84565 R6 2.60320 -0.00038 -0.00055 -0.00047 -0.00102 2.60218 R7 2.56221 -0.00083 0.00165 -0.00206 -0.00040 2.56180 R8 2.50255 -0.00093 0.00314 -0.00296 0.00018 2.50273 R9 2.55924 0.00007 -0.00056 -0.00025 -0.00081 2.55843 R10 2.49564 0.00036 -0.00049 0.00077 0.00028 2.49592 R11 2.53077 0.00070 -0.00238 0.00218 -0.00019 2.53058 R12 2.74763 -0.00015 0.00138 -0.00104 0.00034 2.74798 R13 2.46087 -0.00045 0.00114 -0.00099 0.00015 2.46102 R14 2.60383 -0.00073 0.00117 -0.00204 -0.00087 2.60296 R15 2.19258 -0.00067 0.00060 -0.00067 -0.00008 2.19250 R16 2.04095 0.00016 -0.00036 0.00039 0.00003 2.04098 R17 2.03957 0.00020 -0.00051 0.00060 0.00009 2.03966 R18 2.86742 0.00022 -0.00042 0.00047 0.00005 2.86747 R19 2.05296 0.00006 -0.00077 0.00072 -0.00005 2.05291 R20 2.06362 0.00055 -0.00147 0.00197 0.00050 2.06412 R21 2.95927 0.00073 0.00418 0.00088 0.00506 2.96433 R22 2.77867 0.00020 -0.00240 0.00109 -0.00132 2.77735 R23 2.80046 -0.00011 -0.00261 0.00084 -0.00178 2.79868 R24 2.77956 0.00024 -0.00321 0.00136 -0.00184 2.77772 R25 2.99028 0.00030 0.00223 0.00030 0.00255 2.99283 R26 2.54280 0.00012 -0.00009 0.00016 0.00005 2.54285 R27 2.04460 0.00010 -0.00031 0.00030 -0.00000 2.04460 R28 2.74384 -0.00058 -0.00189 -0.00046 -0.00235 2.74149 R29 2.54821 0.00013 0.00335 -0.00105 0.00231 2.55052 R30 2.05583 0.00019 -0.00036 0.00056 0.00021 2.05603 R31 2.52281 0.00015 0.00369 -0.00113 0.00258 2.52538 R32 2.79170 -0.00016 0.00014 -0.00041 -0.00027 2.79143 R33 2.04966 0.00029 -0.00082 0.00101 0.00020 2.04986 R34 2.58382 0.00007 0.00004 0.00020 0.00024 2.58406 R35 2.04053 0.00018 -0.00055 0.00060 0.00005 2.04057 R36 2.78934 -0.00006 0.00031 -0.00018 0.00013 2.78947 R37 2.64775 -0.00042 0.00093 -0.00116 -0.00023 2.64752 R38 2.64669 -0.00057 0.00078 -0.00156 -0.00078 2.64591 R39 2.61794 0.00025 -0.00022 0.00069 0.00047 2.61841 R40 2.04796 0.00034 -0.00103 0.00120 0.00017 2.04813 R41 2.64603 -0.00044 0.00076 -0.00127 -0.00051 2.64551 R42 2.04767 0.00021 -0.00072 0.00078 0.00006 2.04773 R43 2.64467 -0.00033 0.00056 -0.00089 -0.00033 2.64434 R44 2.71117 0.00045 -0.00087 0.00139 0.00052 2.71169 R45 2.61883 0.00034 -0.00028 0.00088 0.00061 2.61944 R46 2.04798 0.00017 -0.00067 0.00064 -0.00003 2.04795 R47 2.04660 0.00022 -0.00058 0.00080 0.00022 2.04682 A1 1.55593 -0.00053 0.00170 -0.00263 -0.00093 1.55499 A2 1.86414 0.00035 -0.00072 0.00110 0.00039 1.86453 A3 1.79354 0.00014 0.00053 -0.00203 -0.00150 1.79204 A4 1.79389 -0.00004 0.00101 -0.00162 -0.00061 1.79328 A5 1.91150 -0.00060 0.00148 -0.00160 -0.00011 1.91139 A6 2.09626 0.00061 0.00092 0.00032 0.00124 2.09750 A7 2.27519 -0.00001 -0.00242 0.00130 -0.00112 2.27407 A8 1.94933 0.00015 -0.00062 0.00029 -0.00033 1.94900 A9 2.00005 0.00015 -0.00163 0.00288 0.00125 2.00130 A10 2.15980 -0.00020 0.00155 -0.00242 -0.00087 2.15893 A11 2.12333 0.00005 0.00008 -0.00045 -0.00037 2.12296 A12 1.92577 0.00035 -0.00138 0.00236 0.00097 1.92673 A13 2.21417 -0.00035 0.00189 -0.00282 -0.00094 2.21323 A14 2.14324 0.00001 -0.00050 0.00050 -0.00002 2.14322 A15 1.92613 0.00067 -0.00155 0.00286 0.00131 1.92745 A16 1.88915 -0.00034 0.00086 -0.00187 -0.00101 1.88814 A17 1.90607 -0.00020 0.00165 -0.00173 -0.00008 1.90599 A18 1.96172 -0.00026 0.00098 -0.00183 -0.00085 1.96087 A19 1.87682 -0.00003 -0.00017 0.00091 0.00074 1.87757 A20 1.90336 0.00017 -0.00176 0.00166 -0.00010 1.90326 A21 1.97911 -0.00024 0.00281 -0.00235 0.00042 1.97953 A22 2.00515 0.00026 -0.00398 0.00517 0.00119 2.00634 A23 2.00595 0.00014 0.00143 -0.00216 -0.00074 2.00521 A24 2.11589 0.00007 -0.00180 0.00053 -0.00128 2.11461 A25 2.10648 -0.00003 -0.00030 0.00040 0.00008 2.10656 A26 2.03596 -0.00033 -0.00008 -0.00150 -0.00159 2.03437 A27 2.16800 0.00030 0.00110 0.00072 0.00182 2.16983 A28 1.94261 0.00012 0.00033 0.00142 0.00173 1.94434 A29 2.07339 -0.00010 -0.00135 0.00078 -0.00057 2.07282 A30 2.09448 -0.00001 0.00091 -0.00246 -0.00154 2.09294 A31 2.10077 -0.00031 -0.00032 -0.00082 -0.00117 2.09960 A32 2.07907 0.00028 -0.00045 0.00140 0.00097 2.08003 A33 2.10323 0.00003 0.00078 -0.00060 0.00020 2.10343 A34 2.11035 -0.00005 -0.00102 -0.00038 -0.00139 2.10896 A35 2.07641 -0.00009 -0.00019 -0.00055 -0.00074 2.07567 A36 2.08143 0.00013 0.00161 0.00022 0.00182 2.08326 A37 2.02328 0.00065 0.00270 0.00194 0.00461 2.02790 A38 2.06852 -0.00027 -0.00050 -0.00122 -0.00177 2.06675 A39 2.17535 -0.00037 -0.00050 -0.00189 -0.00245 2.17290 A40 2.14279 -0.00083 -0.00655 -0.00011 -0.00664 2.13615 A41 2.06656 0.00019 -0.00065 -0.00015 -0.00083 2.06573 A42 2.12111 -0.00054 -0.00313 -0.00009 -0.00325 2.11786 A43 2.08882 0.00035 0.00459 0.00020 0.00477 2.09359 A44 2.19212 -0.00027 0.00008 0.00036 0.00046 2.19257 A45 2.02637 0.00027 -0.00213 0.00254 0.00041 2.02678 A46 2.13407 -0.00006 -0.00297 0.00127 -0.00170 2.13237 A47 1.93326 -0.00005 -0.00011 -0.00194 -0.00205 1.93121 A48 1.94486 -0.00001 0.00239 -0.00178 0.00060 1.94546 A49 1.99069 0.00038 -0.00100 0.00199 0.00099 1.99168 A50 2.19603 -0.00000 -0.00035 0.00016 -0.00019 2.19584 A51 2.09635 -0.00038 0.00133 -0.00210 -0.00077 2.09558 A52 1.93057 0.00028 -0.00127 0.00213 0.00085 1.93142 A53 2.10177 -0.00005 -0.00077 -0.00023 -0.00100 2.10077 A54 2.25083 -0.00023 0.00205 -0.00193 0.00012 2.25095 A55 1.99815 -0.00028 0.00118 -0.00167 -0.00050 1.99765 A56 2.07852 -0.00016 0.00081 -0.00094 -0.00013 2.07839 A57 2.20647 0.00044 -0.00199 0.00263 0.00064 2.20711 A58 2.11701 0.00037 -0.00165 0.00219 0.00054 2.11755 A59 2.08852 -0.00015 0.00069 -0.00086 -0.00016 2.08836 A60 2.07765 -0.00022 0.00095 -0.00133 -0.00038 2.07728 A61 2.10712 0.00014 -0.00062 0.00081 0.00019 2.10731 A62 2.10370 -0.00021 0.00129 -0.00150 -0.00020 2.10350 A63 2.07231 0.00007 -0.00066 0.00068 0.00001 2.07233 A64 2.08748 0.00027 -0.00123 0.00148 0.00026 2.08773 A65 2.09791 0.00012 -0.00121 0.00140 0.00019 2.09810 A66 2.09778 -0.00038 0.00244 -0.00288 -0.00045 2.09734 A67 2.09934 -0.00057 0.00264 -0.00317 -0.00053 2.09881 A68 2.09158 0.00028 -0.00096 0.00133 0.00036 2.09195 A69 2.09225 0.00029 -0.00168 0.00184 0.00017 2.09242 A70 2.08658 0.00040 -0.00213 0.00243 0.00030 2.08688 A71 2.09768 -0.00041 0.00267 -0.00301 -0.00034 2.09734 A72 2.09893 0.00001 -0.00054 0.00058 0.00004 2.09897 A73 2.10817 -0.00002 0.00039 -0.00022 0.00017 2.10833 A74 2.08139 -0.00025 0.00191 -0.00221 -0.00030 2.08109 A75 2.09363 0.00027 -0.00230 0.00243 0.00013 2.09376 A76 3.14442 -0.00023 0.00020 -0.00529 -0.00509 3.13933 A77 3.14152 0.00001 0.00002 -0.00001 0.00001 3.14153 D1 0.01118 -0.00018 0.00084 -0.00609 -0.00526 0.00593 D2 3.13609 -0.00011 -0.00067 -0.00253 -0.00320 3.13289 D3 -0.01231 0.00018 -0.00091 0.00631 0.00539 -0.00692 D4 3.12383 0.00003 0.00124 0.00018 0.00142 3.12524 D5 -0.84864 -0.00013 -0.00132 -0.00473 -0.00603 -0.85467 D6 1.68965 0.00003 -0.00630 0.00025 -0.00603 1.68362 D7 2.91201 0.00007 -0.00661 0.00090 -0.00574 2.90627 D8 -0.00745 -0.00003 0.00052 -0.00144 -0.00093 -0.00837 D9 3.13395 0.00002 -0.00003 0.00033 0.00030 3.13425 D10 0.00703 -0.00003 -0.00037 0.00007 -0.00030 0.00673 D11 -3.13984 0.00016 -0.00562 0.00717 0.00153 -3.13831 D12 -0.00000 -0.00009 0.00018 -0.00198 -0.00180 -0.00180 D13 3.12082 -0.00006 -0.00059 -0.00090 -0.00150 3.11931 D14 0.00472 0.00007 -0.00044 0.00214 0.00171 0.00643 D15 -3.13668 0.00002 0.00010 0.00041 0.00051 -3.13617 D16 -0.00469 0.00007 0.00013 0.00123 0.00137 -0.00332 D17 -3.14126 -0.00010 0.00515 -0.00551 -0.00037 3.14155 D18 -3.12269 0.00004 0.00096 0.00003 0.00099 -3.12170 D19 0.02392 -0.00013 0.00597 -0.00671 -0.00075 0.02317 D20 -0.82892 -0.00012 0.00987 -0.00355 0.00633 -0.82260 D21 -2.98236 0.00000 0.00907 -0.00186 0.00721 -2.97515 D22 1.23071 0.00012 0.00975 -0.00180 0.00796 1.23866 D23 2.28697 -0.00009 0.00898 -0.00226 0.00672 2.29369 D24 0.13354 0.00003 0.00817 -0.00058 0.00760 0.14114 D25 -1.93658 0.00014 0.00886 -0.00051 0.00835 -1.92824 D26 -0.00670 0.00013 -0.00050 0.00404 0.00354 -0.00316 D27 -3.13265 0.00005 0.00093 0.00068 0.00161 -3.13104 D28 -0.00320 0.00002 -0.00023 0.00102 0.00079 -0.00241 D29 -3.13482 -0.00001 -0.00012 0.00003 -0.00009 -3.13491 D30 1.16066 0.00033 0.00099 0.00716 0.00814 1.16880 D31 -1.33505 0.00009 0.00699 0.00014 0.00714 -1.32791 D32 -2.63939 0.00017 0.00741 0.00009 0.00751 -2.63188 D33 -3.01184 0.00019 0.00167 0.00553 0.00720 -3.00465 D34 0.77563 -0.00005 0.00768 -0.00148 0.00620 0.78183 D35 -0.52871 0.00004 0.00810 -0.00154 0.00657 -0.52214 D36 -0.91684 0.00021 -0.00003 0.00709 0.00705 -0.90980 D37 2.87063 -0.00003 0.00598 0.00007 0.00605 2.87668 D38 1.56629 0.00006 0.00640 0.00002 0.00642 1.57271 D39 -0.02754 0.00001 0.00568 -0.00658 -0.00092 -0.02846 D40 -2.58268 -0.00020 0.00300 -0.00821 -0.00523 -2.58791 D41 2.45929 0.00008 0.00186 -0.00205 -0.00019 2.45910 D42 -0.09585 -0.00013 -0.00082 -0.00369 -0.00450 -0.10034 D43 0.08127 -0.00011 0.00222 -0.00529 -0.00307 0.07820 D44 2.67029 -0.00011 0.00360 -0.00336 0.00024 2.67052 D45 -2.39245 0.00018 -0.00478 0.00193 -0.00285 -2.39530 D46 0.19657 0.00018 -0.00340 0.00385 0.00046 0.19703 D47 -2.92734 -0.00010 0.00019 0.00312 0.00333 -2.92401 D48 0.23041 -0.00007 -0.00061 0.00424 0.00363 0.23404 D49 -0.29919 0.00017 0.00283 0.00447 0.00730 -0.29189 D50 2.85855 0.00020 0.00202 0.00559 0.00760 2.86616 D51 2.24506 0.00018 0.00303 0.00320 0.00624 2.25130 D52 -0.88038 0.00021 0.00222 0.00432 0.00654 -0.87384 D53 0.10303 -0.00004 -0.00509 -0.00329 -0.00838 0.09465 D54 3.12249 -0.00001 0.00135 -0.00359 -0.00222 3.12027 D55 -2.47891 -0.00010 -0.00751 -0.00401 -0.01153 -2.49044 D56 0.54054 -0.00007 -0.00107 -0.00431 -0.00537 0.53518 D57 1.26817 -0.00007 -0.00684 -0.00400 -0.01085 1.25733 D58 -1.99556 -0.00005 -0.00040 -0.00430 -0.00468 -2.00024 D59 -0.20984 -0.00017 -0.00187 -0.00238 -0.00424 -0.21408 D60 -2.55838 -0.00002 -0.00224 0.00154 -0.00071 -2.55909 D61 2.28185 -0.00012 -0.00194 -0.00230 -0.00424 2.27762 D62 -0.06669 0.00003 -0.00232 0.00162 -0.00070 -0.06739 D63 3.13223 0.00009 -0.00230 0.00358 0.00125 3.13348 D64 -0.19640 0.00005 0.00019 -0.00089 -0.00072 -0.19712 D65 -0.02574 0.00007 -0.00150 0.00246 0.00095 -0.02479 D66 2.92881 0.00003 0.00099 -0.00201 -0.00102 2.92780 D67 -2.82459 -0.00005 -0.00119 -0.00698 -0.00820 -2.83279 D68 0.49945 -0.00005 -0.01001 -0.00017 -0.01020 0.48925 D69 0.50037 -0.00002 -0.00353 -0.00262 -0.00619 0.49419 D70 -2.45877 -0.00001 -0.01235 0.00419 -0.00819 -2.46696 D71 -0.26311 0.00010 0.00490 0.00291 0.00778 -0.25533 D72 2.68348 0.00011 0.01436 -0.00426 0.01007 2.69354 D73 2.74717 0.00007 0.00446 0.00047 0.00491 2.75208 D74 -0.26836 -0.00001 -0.00243 0.00078 -0.00163 -0.27000 D75 -0.08414 0.00001 0.00606 0.00179 0.00785 -0.07629 D76 3.03983 0.00010 0.00445 0.00559 0.01004 3.04987 D77 1.24444 0.00010 0.00653 0.00281 0.00933 1.25377 D78 -1.91477 0.00018 0.00492 0.00660 0.01152 -1.90325 D79 -2.69477 -0.00007 0.00591 -0.00118 0.00472 -2.69004 D80 0.42920 0.00001 0.00430 0.00261 0.00691 0.43612 D81 0.01155 -0.00015 0.00085 -0.00557 -0.00472 0.00683 D82 -3.14088 -0.00012 0.00075 -0.00451 -0.00377 3.13854 D83 -3.12400 0.00002 -0.00151 0.00122 -0.00030 -3.12430 D84 0.00676 0.00005 -0.00162 0.00227 0.00065 0.00741 D85 -2.95990 0.00003 0.00007 0.00156 0.00163 -2.95827 D86 0.18200 0.00003 -0.00010 0.00147 0.00137 0.18337 D87 0.19297 -0.00000 0.00018 0.00046 0.00064 0.19361 D88 -2.94831 -0.00001 0.00001 0.00038 0.00038 -2.94793 D89 -3.13319 0.00001 -0.00053 0.00048 -0.00005 -3.13324 D90 0.01957 0.00002 -0.00135 0.00148 0.00013 0.01969 D91 0.00810 0.00001 -0.00036 0.00056 0.00020 0.00830 D92 -3.12233 0.00002 -0.00118 0.00156 0.00038 -3.12195 D93 3.13521 -0.00001 0.00064 -0.00060 0.00004 3.13526 D94 -0.00476 -0.00002 0.00110 -0.00095 0.00015 -0.00461 D95 -0.00608 -0.00001 0.00048 -0.00068 -0.00021 -0.00629 D96 3.13714 -0.00002 0.00093 -0.00104 -0.00011 3.13703 D97 -0.00467 -0.00000 -0.00005 -0.00004 -0.00009 -0.00476 D98 -3.14043 0.00000 -0.00019 0.00026 0.00007 -3.14036 D99 3.12596 -0.00002 0.00077 -0.00103 -0.00027 3.12569 D100 -0.00980 -0.00001 0.00063 -0.00073 -0.00011 -0.00991 D101 -0.00086 -0.00001 0.00036 -0.00038 -0.00002 -0.00088 D102 -3.13938 -0.00000 0.00015 -0.00001 0.00014 -3.13924 D103 3.13489 -0.00001 0.00049 -0.00067 -0.00018 3.13471 D104 -0.00363 -0.00000 0.00028 -0.00029 -0.00001 -0.00364 D105 0.00285 0.00001 -0.00025 0.00026 0.00002 0.00286 D106 -3.14056 0.00001 -0.00036 0.00045 0.00009 -3.14046 D107 3.14137 -0.00000 -0.00004 -0.00011 -0.00015 3.14122 D108 -0.00204 0.00000 -0.00015 0.00007 -0.00007 -0.00211 D109 0.00067 0.00000 -0.00017 0.00028 0.00010 0.00077 D110 3.14063 0.00001 -0.00063 0.00063 -0.00000 3.14063 D111 -3.13911 0.00000 -0.00006 0.00009 0.00003 -3.13908 D112 0.00085 0.00001 -0.00052 0.00044 -0.00008 0.00077 Item Value Threshold Converged? Maximum Force 0.001432 0.000002 NO RMS Force 0.000274 0.000001 NO Maximum Displacement 0.068268 0.000006 NO RMS Displacement 0.013068 0.000004 NO Predicted change in Energy=-4.239773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.689290 5.263976 7.290102 2 9 0 -1.117139 8.018125 3.923164 3 9 0 3.887017 9.704681 3.956023 4 8 0 3.116770 5.637891 4.848841 5 1 0 3.294678 5.416476 3.914376 6 7 0 5.279502 7.445051 0.932509 7 7 0 4.381759 6.037463 2.445605 8 7 0 4.979946 7.080373 3.068059 9 7 0 2.054919 7.516811 8.463771 10 7 0 -0.499561 9.390186 15.392789 11 6 0 4.584806 6.305051 1.168250 12 6 0 5.504654 7.905945 2.153529 13 6 0 4.955150 7.177701 4.518752 14 6 0 3.552766 6.929629 5.042475 15 6 0 2.438465 8.028028 4.930528 16 6 0 1.074782 7.556350 4.596994 17 6 0 0.121539 8.435263 4.237088 18 6 0 0.360070 9.855318 4.413663 19 6 0 1.648233 10.254342 4.358546 20 6 0 2.668132 9.394707 4.440569 21 6 0 3.096611 7.555786 6.291432 22 6 0 2.315602 6.888761 7.353086 23 6 0 1.038839 5.482874 8.860553 24 6 0 1.330859 6.732063 9.333952 25 6 0 0.937941 7.287696 10.643849 26 6 0 0.396045 6.473937 11.647323 27 6 0 0.022230 7.010113 12.869071 28 6 0 0.193317 8.379356 13.105185 29 6 0 0.739547 9.202777 12.114367 30 6 0 1.107315 8.654597 10.895496 31 6 0 -0.189344 8.939586 14.369636 32 1 0 4.219081 5.653995 0.387958 33 1 0 6.033019 8.809666 2.416403 34 1 0 0.851701 6.499603 4.661394 35 1 0 -0.465406 10.481667 4.745373 36 1 0 3.735484 8.332818 6.697288 37 1 0 0.478251 4.690934 9.334466 38 1 0 0.271162 5.409602 11.485255 39 1 0 -0.394983 6.372597 13.639605 40 1 0 0.872351 10.262372 12.298990 41 1 0 1.529901 9.286225 10.123720 42 1 0 5.333769 8.156515 4.799355 43 1 0 5.605930 6.409090 4.941610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.176645 0.000000 3 F 5.972097 5.280826 0.000000 4 O 2.852590 4.944531 4.234287 0.000000 5 H 3.741130 5.121795 4.329122 0.976678 0.000000 6 N 7.620086 7.084451 4.023254 4.825028 4.116574 7 N 5.596144 6.028605 3.996826 2.745068 1.929938 8 N 5.652731 6.227762 2.978248 2.953534 2.514943 9 N 2.566408 5.561509 5.335087 4.210177 5.161919 10 N 9.352550 11.567897 12.253187 11.761480 12.725588 11 C 6.851637 6.560210 4.451524 4.018331 3.161519 12 C 6.922528 6.855096 3.016817 4.255675 3.765905 13 C 4.691329 6.159037 2.800571 2.420664 2.494865 14 C 3.361365 4.923992 2.998835 1.377017 1.904954 15 C 3.710638 3.695565 2.420563 2.485866 2.930166 16 C 3.589628 2.339188 3.596503 2.813117 3.158000 17 C 4.672879 1.344200 3.983623 4.143784 4.391587 18 C 5.578633 2.407906 3.559703 5.057219 5.344579 19 C 5.787872 3.582946 2.340152 4.869150 5.129622 20 C 5.112818 4.060906 1.347795 3.805474 4.061497 21 C 2.868847 4.855733 3.270570 2.399958 3.204103 22 C 1.742458 4.982323 4.683886 2.911665 3.866645 23 C 1.713861 5.954289 7.070373 4.520582 5.436716 24 C 2.541864 6.076452 6.655263 4.950042 5.912627 25 C 3.988431 7.065726 7.698433 6.407126 7.371667 26 C 4.703388 8.021027 9.043267 7.370256 8.325789 27 C 6.078896 9.074332 10.081651 8.705358 9.666186 28 C 6.764519 9.282096 9.955253 9.177659 10.142390 29 C 6.299975 8.482128 8.758827 8.434896 9.386406 30 C 4.983359 7.346204 7.548888 7.049856 8.000376 31 C 8.195070 10.527995 11.209167 10.605523 11.569926 32 H 7.361491 6.823638 5.408272 4.595087 3.653294 33 H 7.429188 7.349940 2.788692 4.947870 4.610442 34 H 3.022984 2.593690 4.470259 2.430683 2.774768 35 H 6.192145 2.677652 4.491144 6.025351 6.362778 36 H 3.735790 5.598459 3.069120 3.325988 4.055115 37 H 2.444261 6.549630 8.104627 5.289550 6.151101 38 H 4.430756 8.118929 9.392095 7.224375 8.152295 39 H 6.774173 9.881220 11.100003 9.494721 10.445470 40 H 7.123222 8.896582 8.888438 9.051406 9.982591 41 H 4.922731 6.860160 6.616010 6.607030 7.526310 42 H 5.277578 6.511611 2.280595 3.355742 3.528299 43 H 4.708160 6.987552 3.845382 2.607541 2.717053 6 7 8 9 10 6 N 0.000000 7 N 2.253155 0.000000 8 N 2.187075 1.353860 0.000000 9 N 8.192863 6.619742 6.153046 0.000000 10 N 15.693337 14.237191 13.684268 7.618804 0.000000 11 C 1.355647 1.320782 2.089625 7.816222 15.417728 12 C 1.324389 2.199416 1.339124 7.202171 14.612720 13 C 3.610792 2.434514 1.454166 4.908107 12.365017 14 C 4.487660 2.868261 2.440878 3.780688 11.384406 15 C 4.939181 3.730092 3.290284 3.590579 10.952003 16 C 5.578576 4.227480 4.220722 3.989260 11.063033 17 C 6.205268 5.206567 5.177497 4.737759 11.213710 18 C 6.490657 5.884153 5.554657 4.974385 11.022546 19 C 5.728522 5.377135 4.779095 4.950994 11.274497 20 C 4.788204 4.264679 3.547451 4.482040 11.401115 21 C 5.787516 4.329815 3.763390 2.409502 9.956514 22 C 7.093516 5.392317 5.049446 1.302315 8.878011 23 C 9.202567 7.254946 7.185911 2.307976 7.765556 24 C 9.310445 7.565698 7.259378 1.377428 6.864806 25 C 10.638798 8.979653 8.589143 2.460258 5.388813 26 C 11.815179 10.037332 9.745957 3.738241 4.830645 27 C 13.050272 11.340203 10.983794 4.878036 3.508014 28 C 13.225591 11.689917 11.195672 5.074669 2.595185 29 C 12.195685 10.806012 10.213779 4.230784 3.509781 30 C 10.868821 9.432499 8.873794 2.847068 4.832058 31 C 14.584180 13.095794 12.565981 6.476129 1.160222 32 H 2.151490 2.099386 3.129921 8.565771 16.166930 33 H 2.152186 3.226859 2.126986 7.353055 14.539538 34 H 5.865482 4.193400 4.463005 4.115886 11.195722 35 H 7.534118 6.966699 6.635815 5.382275 10.703268 36 H 6.033639 4.874745 4.035915 2.571115 9.729613 37 H 10.061314 8.031620 8.077285 3.351055 7.729318 38 H 11.856938 9.950201 9.788428 4.092858 5.630975 39 H 13.957802 12.175189 11.880589 5.839563 3.491480 40 H 12.512281 11.280736 10.592806 4.862661 3.494916 41 H 10.095929 8.811413 8.157876 2.482317 5.647354 42 H 3.932128 3.307090 2.068976 4.958631 12.156089 43 H 4.153633 2.804772 2.086306 5.122728 12.465596 11 12 13 14 15 11 C 0.000000 12 C 2.092787 0.000000 13 C 3.482030 2.535069 0.000000 14 C 4.057686 3.620645 1.517401 0.000000 15 C 4.661562 4.138617 2.688182 1.568655 0.000000 16 C 5.063823 5.071145 3.899584 2.594540 1.480998 17 C 5.820338 5.796493 5.002459 3.832611 2.452519 18 C 6.401991 5.947689 5.319346 4.375885 2.815291 19 C 5.865011 5.024844 4.519634 3.892136 2.430660 20 C 4.891593 3.936093 3.186170 2.687280 1.469904 21 C 5.479604 4.800368 2.596057 1.469709 1.583739 22 C 6.613789 6.183859 3.883832 2.621292 2.679890 23 C 8.510075 8.414211 6.087788 4.794857 4.886907 24 C 8.800522 8.387911 6.043197 4.836598 4.721913 25 C 10.200597 9.660364 7.325768 6.192004 5.953293 26 C 11.286505 10.875691 8.491009 7.334614 7.190411 27 C 12.578689 12.069894 9.699980 8.586430 8.360312 28 C 12.887138 12.180854 9.891707 8.854090 8.484641 29 C 11.958273 11.117838 8.919956 7.943114 7.474885 30 C 10.593990 9.814228 7.592755 6.573706 6.143728 31 C 14.283203 13.517519 11.252110 10.248866 9.840380 32 H 1.080039 3.137071 4.463959 4.871934 5.426008 33 H 3.150921 1.079344 2.871408 4.072154 4.455625 34 H 5.116247 5.469658 4.161545 2.761503 2.219535 35 H 7.466229 6.999544 6.352163 5.371308 3.806191 36 H 5.950079 4.894684 2.750982 2.177322 2.212825 37 H 9.282038 9.336320 7.029775 5.734595 5.862875 38 H 11.218286 10.986460 8.578933 7.388426 7.383618 39 H 13.428982 13.003339 10.604814 9.476585 9.306820 40 H 12.382894 11.399183 9.312172 8.423112 7.857432 41 H 9.920700 9.012646 6.898831 5.955215 5.420128 42 H 4.144127 2.663153 1.086355 2.176310 2.901120 43 H 3.910469 3.166107 1.092285 2.120522 3.557235 16 17 18 19 20 16 C 0.000000 17 C 1.345621 0.000000 18 C 2.414473 1.450735 0.000000 19 C 2.768550 2.377940 1.349674 0.000000 20 C 2.437783 2.728932 2.353728 1.336374 0.000000 21 C 2.637975 3.720869 4.037638 3.621610 2.644035 22 C 3.095376 4.112788 4.611374 4.554096 3.858341 23 C 4.741153 5.561876 6.273263 6.588349 6.123176 24 C 4.814955 5.508300 5.908163 6.104248 5.729151 25 C 6.054366 6.559726 6.763271 6.986454 6.775967 26 C 7.165154 7.670315 7.985040 8.305763 8.101270 27 C 8.356644 8.749402 8.927668 9.251916 9.150231 28 C 8.593232 8.868564 8.817530 9.062894 9.068143 29 C 7.702857 7.938673 7.737613 7.879356 7.914762 30 C 6.393617 6.734557 6.634325 6.751555 6.682066 31 C 9.950673 10.149853 10.013083 10.262904 10.342083 32 H 5.587624 6.272249 6.982075 6.598335 5.729050 33 H 5.559666 6.196827 6.104488 5.008528 3.970136 34 H 1.081955 2.111860 3.400573 3.850227 3.424881 35 H 3.309332 2.188750 1.088005 2.160736 3.330683 36 H 3.477566 4.373062 4.350444 3.676763 2.712863 37 H 5.568670 6.334864 7.134362 7.555140 7.132410 38 H 7.259647 7.855758 8.353425 8.726845 8.441216 39 H 9.237440 9.639954 9.890271 10.265512 10.155692 40 H 8.166044 8.300380 7.912427 7.978264 8.107555 41 H 5.808984 6.112287 5.856375 5.847092 5.797029 42 H 4.305823 5.249875 5.269950 4.263610 2.960991 43 H 4.686818 5.888996 6.298751 5.548811 4.218484 21 22 23 24 25 21 C 0.000000 22 C 1.477161 0.000000 23 C 3.889957 2.424685 0.000000 24 C 3.612939 2.217680 1.367426 0.000000 25 C 4.865722 3.589738 2.539233 1.476124 0.000000 26 C 6.094999 4.721996 3.026793 2.508424 1.401005 27 C 7.281134 5.974979 4.408420 3.779800 2.422229 28 C 7.452155 6.309724 5.207823 4.269634 2.793630 29 C 6.494220 5.523442 4.951218 3.766269 2.422668 30 C 5.134402 4.138454 3.769019 2.486871 1.400154 31 C 8.830050 7.727394 6.618707 5.704585 4.228594 32 H 6.302995 7.325359 9.051413 9.462286 10.891195 33 H 5.021012 6.471468 8.805478 8.618540 9.796278 34 H 2.968529 3.088633 4.324545 4.702810 6.034756 35 H 4.862000 5.238621 6.647209 6.192023 6.852944 36 H 1.084738 2.128717 4.480378 3.911092 4.949128 37 H 4.931859 3.483126 1.079825 2.212046 2.944311 38 H 6.290077 4.841743 2.735646 2.738607 2.163284 39 H 8.221120 6.865422 5.068214 4.652569 3.404211 40 H 6.954401 6.158424 5.890175 4.633008 3.404775 41 H 4.487252 3.747208 4.037599 2.680876 2.148271 42 H 2.755367 4.151876 6.487534 6.214090 7.364526 43 H 3.071419 4.107500 6.088867 6.137851 7.421427 26 27 28 29 30 26 C 0.000000 27 C 1.385602 0.000000 28 C 2.407714 1.399945 0.000000 29 C 2.789748 2.427323 1.399325 0.000000 30 C 2.413799 2.788679 2.407047 1.386146 0.000000 31 C 3.719287 2.453431 1.434965 2.453232 3.719165 32 H 11.918943 13.237477 13.614780 12.736156 11.362000 33 H 11.065305 12.191236 12.187590 11.055581 9.807223 34 H 7.000819 8.265265 8.675514 7.928841 6.601012 35 H 8.027509 8.847821 8.645234 7.575588 6.605729 36 H 6.253810 7.323163 7.321903 6.251177 4.963443 37 H 2.921500 4.252056 5.282421 5.305926 4.306177 38 H 1.083822 2.130387 3.383737 3.873415 3.402493 39 H 2.145969 1.083613 2.158422 3.409315 3.872280 40 H 3.873471 3.409528 2.157958 1.083727 2.147078 41 H 3.393517 3.871784 3.390871 2.143432 1.083131 42 H 8.608533 9.728669 9.770400 8.701203 7.434644 43 H 8.491977 9.715120 9.991110 9.106855 7.792855 31 32 33 34 35 31 C 0.000000 32 H 15.023869 0.000000 33 H 13.476441 4.166919 0.000000 34 H 10.064157 5.506047 6.101019 0.000000 35 H 9.750931 8.014855 7.102761 4.195075 0.000000 36 H 8.639292 6.871506 4.881805 3.977655 5.106368 37 H 6.621908 9.744808 9.781563 5.024773 7.448680 38 H 4.581758 11.781163 11.269584 6.934710 8.467254 39 H 2.676690 14.050342 13.161260 9.065242 9.797794 40 H 2.676665 13.202667 11.243147 8.514207 7.674295 41 H 4.593884 10.733584 8.939122 6.169458 5.859773 42 H 11.077376 5.192837 2.567882 4.780515 6.248174 43 H 11.352369 4.819675 3.510249 4.763340 7.313379 36 37 38 39 40 36 H 0.000000 37 H 5.552260 0.000000 38 H 6.593281 2.277118 0.000000 39 H 8.312580 4.703696 2.452005 0.000000 40 H 6.580256 6.323340 4.957113 4.305082 0.000000 41 H 4.184975 4.779706 4.297256 4.955387 2.473264 42 H 2.487518 7.493566 8.824782 10.684146 8.976826 43 H 3.206509 6.967232 8.501648 10.567280 9.559581 41 42 43 41 H 0.000000 42 H 6.640370 0.000000 43 H 7.193482 1.774205 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250421 0.0642467 0.0618973 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.9084853075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8743568649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.009847 -0.003020 0.002415 Rot= 1.000000 0.000040 0.000087 -0.000239 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1281 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2455 2233. Error on total polarization charges = 0.00985 SCF Done: E(RwB97XD) = -1754.31454742 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000287826 -0.000029797 -0.000161481 2 9 0.000732221 0.000314067 0.000197569 3 9 0.000970607 0.000274067 -0.000264399 4 8 0.000306603 0.000535723 0.000638512 5 1 0.000092090 -0.000265079 -0.000954875 6 7 -0.000264153 -0.000258689 0.001420635 7 7 -0.000263958 -0.000109745 -0.000123827 8 7 -0.000159478 0.000151085 0.001452684 9 7 -0.000069194 -0.000480443 -0.000355783 10 7 0.000189089 -0.000147124 -0.000560159 11 6 0.000234335 0.000220070 -0.000515316 12 6 0.000348690 -0.000069044 -0.001390350 13 6 0.000059241 -0.000224470 -0.000430329 14 6 -0.000426819 -0.000230187 -0.000007594 15 6 -0.000542154 0.000537103 -0.000348579 16 6 0.000527970 -0.000502047 0.000128573 17 6 -0.001087509 0.000303462 -0.000272437 18 6 0.000535564 -0.001032189 -0.000018712 19 6 0.000168928 0.000557841 -0.000170106 20 6 -0.001228613 -0.000226604 0.000462496 21 6 0.000265902 -0.000183194 0.000140680 22 6 -0.000216365 0.000176053 0.000421422 23 6 0.000089372 0.000208397 -0.000189447 24 6 -0.000012495 0.000187570 0.000149308 25 6 0.000043962 -0.000190069 0.000051494 26 6 0.000048848 0.000591646 0.000053371 27 6 0.000269249 0.000211383 -0.000587286 28 6 -0.000016666 0.000319832 0.000231720 29 6 -0.000073589 -0.000882430 -0.000260063 30 6 -0.000063277 0.000083162 0.000085550 31 6 -0.000314776 0.000106478 0.000826923 32 1 -0.000021611 -0.000061866 -0.000173435 33 1 -0.000074417 0.000295358 -0.000067982 34 1 -0.000162459 -0.000062385 0.000122864 35 1 -0.000157854 0.000126383 0.000003102 36 1 0.000026313 0.000180209 0.000172282 37 1 -0.000167126 -0.000024144 0.000192834 38 1 0.000037824 -0.000277130 -0.000130639 39 1 -0.000086343 0.000026819 0.000249227 40 1 -0.000037658 0.000162689 0.000172515 41 1 0.000102093 -0.000079096 -0.000204065 42 1 -0.000063066 0.000141026 -0.000007462 43 1 0.000172851 -0.000374691 0.000020564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452684 RMS 0.000411260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036501 RMS 0.000214073 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.02D-05 DEPred=-4.24D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 5.0454D-01 1.6101D-01 Trust test= 9.48D-01 RLast= 5.37D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00402 0.00952 0.01069 0.01089 0.01137 Eigenvalues --- 0.01442 0.01563 0.01598 0.01612 0.01650 Eigenvalues --- 0.01763 0.01787 0.01841 0.01852 0.02000 Eigenvalues --- 0.02074 0.02099 0.02105 0.02135 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02213 0.02215 Eigenvalues --- 0.02217 0.02252 0.02377 0.02386 0.02462 Eigenvalues --- 0.02493 0.02536 0.02568 0.02608 0.02697 Eigenvalues --- 0.02848 0.03565 0.04591 0.05097 0.05625 Eigenvalues --- 0.06541 0.09171 0.09235 0.10757 0.12395 Eigenvalues --- 0.12868 0.15791 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16033 0.16113 Eigenvalues --- 0.16235 0.17467 0.17929 0.20357 0.20876 Eigenvalues --- 0.22013 0.22661 0.23025 0.23145 0.23427 Eigenvalues --- 0.23734 0.24141 0.24407 0.24515 0.24579 Eigenvalues --- 0.24914 0.24997 0.24999 0.25000 0.25187 Eigenvalues --- 0.28722 0.29818 0.30463 0.30504 0.31090 Eigenvalues --- 0.32483 0.33368 0.33409 0.34434 0.34948 Eigenvalues --- 0.35000 0.35118 0.35126 0.35305 0.35379 Eigenvalues --- 0.35401 0.35426 0.35503 0.35555 0.35703 Eigenvalues --- 0.35912 0.35927 0.36101 0.37716 0.40187 Eigenvalues --- 0.40896 0.41931 0.42562 0.45789 0.46021 Eigenvalues --- 0.46767 0.47930 0.48248 0.48518 0.49012 Eigenvalues --- 0.49732 0.51128 0.52062 0.52950 0.54304 Eigenvalues --- 0.55203 0.56428 0.57858 0.59568 0.60911 Eigenvalues --- 0.61976 0.65534 1.28605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.76321327D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66295 -0.22818 -0.04918 -0.40332 0.01773 Iteration 1 RMS(Cart)= 0.01611904 RMS(Int)= 0.00004984 Iteration 2 RMS(Cart)= 0.00010023 RMS(Int)= 0.00001179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29277 -0.00008 -0.00069 -0.00007 -0.00076 3.29201 R2 3.23873 0.00023 -0.00059 0.00085 0.00026 3.23899 R3 2.54017 -0.00082 0.00218 -0.00185 0.00033 2.54050 R4 2.54696 0.00104 -0.00167 0.00212 0.00045 2.54741 R5 1.84565 0.00099 -0.00058 0.00183 0.00125 1.84690 R6 2.60218 -0.00033 -0.00128 -0.00021 -0.00149 2.60069 R7 2.56180 -0.00047 0.00023 -0.00091 -0.00068 2.56112 R8 2.50273 -0.00088 0.00112 -0.00150 -0.00038 2.50235 R9 2.55843 0.00049 -0.00177 0.00162 -0.00015 2.55828 R10 2.49592 0.00017 0.00018 0.00016 0.00034 2.49626 R11 2.53058 0.00062 -0.00104 0.00125 0.00022 2.53080 R12 2.74798 -0.00061 0.00099 -0.00173 -0.00073 2.74724 R13 2.46102 -0.00052 0.00069 -0.00092 -0.00023 2.46079 R14 2.60296 -0.00029 -0.00065 -0.00030 -0.00096 2.60200 R15 2.19250 -0.00060 0.00018 -0.00046 -0.00028 2.19222 R16 2.04098 0.00017 -0.00027 0.00054 0.00027 2.04124 R17 2.03966 0.00019 -0.00016 0.00051 0.00035 2.04002 R18 2.86747 -0.00015 -0.00040 -0.00020 -0.00059 2.86688 R19 2.05291 0.00010 -0.00006 0.00016 0.00010 2.05301 R20 2.06412 0.00038 -0.00008 0.00097 0.00089 2.06501 R21 2.96433 0.00011 0.00588 -0.00094 0.00495 2.96928 R22 2.77735 0.00025 -0.00209 0.00074 -0.00138 2.77597 R23 2.79868 -0.00013 -0.00287 0.00056 -0.00232 2.79636 R24 2.77772 0.00009 -0.00402 0.00180 -0.00221 2.77550 R25 2.99283 0.00018 0.00359 0.00022 0.00383 2.99666 R26 2.54285 0.00025 -0.00004 0.00042 0.00036 2.54322 R27 2.04460 0.00010 -0.00021 0.00033 0.00012 2.04472 R28 2.74149 -0.00038 -0.00288 -0.00024 -0.00312 2.73837 R29 2.55052 0.00001 0.00385 -0.00118 0.00268 2.55319 R30 2.05603 0.00019 0.00002 0.00048 0.00050 2.05654 R31 2.52538 -0.00018 0.00426 -0.00152 0.00276 2.52814 R32 2.79143 -0.00001 -0.00017 -0.00000 -0.00017 2.79126 R33 2.04986 0.00021 -0.00015 0.00056 0.00041 2.05027 R34 2.58406 -0.00007 0.00034 -0.00020 0.00014 2.58420 R35 2.04057 0.00019 -0.00025 0.00055 0.00030 2.04087 R36 2.78947 -0.00011 0.00034 -0.00039 -0.00005 2.78942 R37 2.64752 -0.00031 0.00016 -0.00064 -0.00048 2.64703 R38 2.64591 -0.00021 -0.00064 -0.00019 -0.00082 2.64508 R39 2.61841 -0.00002 0.00053 -0.00022 0.00031 2.61872 R40 2.04813 0.00029 -0.00029 0.00079 0.00051 2.04864 R41 2.64551 -0.00018 -0.00034 -0.00023 -0.00057 2.64494 R42 2.04773 0.00019 -0.00026 0.00055 0.00029 2.04803 R43 2.64434 -0.00017 -0.00015 -0.00027 -0.00043 2.64391 R44 2.71169 0.00025 0.00023 0.00048 0.00070 2.71239 R45 2.61944 0.00003 0.00066 -0.00016 0.00050 2.61994 R46 2.04795 0.00018 -0.00035 0.00056 0.00021 2.04816 R47 2.04682 0.00014 0.00001 0.00033 0.00034 2.04716 A1 1.55499 -0.00017 -0.00068 -0.00013 -0.00081 1.55418 A2 1.86453 0.00013 -0.00087 0.00126 0.00039 1.86492 A3 1.79204 0.00071 -0.00306 0.00325 0.00019 1.79223 A4 1.79328 0.00003 -0.00166 0.00152 -0.00014 1.79315 A5 1.91139 -0.00031 0.00096 -0.00104 -0.00008 1.91130 A6 2.09750 -0.00005 0.00119 -0.00073 0.00045 2.09795 A7 2.27407 0.00036 -0.00217 0.00178 -0.00039 2.27368 A8 1.94900 0.00024 -0.00075 0.00084 0.00009 1.94909 A9 2.00130 -0.00027 0.00257 -0.00250 0.00006 2.00136 A10 2.15893 0.00006 -0.00126 0.00085 -0.00041 2.15852 A11 2.12296 0.00021 -0.00130 0.00166 0.00035 2.12331 A12 1.92673 -0.00016 0.00120 -0.00121 -0.00002 1.92671 A13 2.21323 -0.00003 -0.00072 0.00005 -0.00067 2.21255 A14 2.14322 0.00019 -0.00047 0.00118 0.00070 2.14392 A15 1.92745 -0.00043 0.00121 -0.00266 -0.00145 1.92600 A16 1.88814 0.00014 -0.00108 0.00100 -0.00007 1.88807 A17 1.90599 0.00006 0.00089 -0.00090 -0.00001 1.90597 A18 1.96087 0.00006 -0.00116 0.00079 -0.00037 1.96050 A19 1.87757 0.00014 0.00092 0.00012 0.00104 1.87860 A20 1.90326 0.00003 -0.00073 0.00163 0.00090 1.90416 A21 1.97953 -0.00033 0.00228 -0.00300 -0.00075 1.97878 A22 2.00634 0.00015 0.00076 -0.00085 -0.00009 2.00625 A23 2.00521 0.00029 -0.00029 0.00216 0.00186 2.00708 A24 2.11461 0.00009 -0.00518 0.00328 -0.00190 2.11272 A25 2.10656 0.00001 0.00084 0.00012 0.00097 2.10753 A26 2.03437 -0.00019 -0.00059 -0.00179 -0.00237 2.03200 A27 2.16983 -0.00002 -0.00030 0.00087 0.00057 2.17039 A28 1.94434 0.00022 0.00215 0.00071 0.00284 1.94718 A29 2.07282 -0.00005 -0.00033 -0.00031 -0.00063 2.07219 A30 2.09294 -0.00014 -0.00092 -0.00017 -0.00107 2.09187 A31 2.09960 -0.00029 -0.00176 -0.00010 -0.00192 2.09768 A32 2.08003 0.00025 0.00110 0.00054 0.00168 2.08171 A33 2.10343 0.00004 0.00067 -0.00047 0.00023 2.10367 A34 2.10896 0.00011 -0.00211 0.00097 -0.00111 2.10785 A35 2.07567 -0.00005 -0.00073 -0.00014 -0.00086 2.07481 A36 2.08326 -0.00006 0.00271 -0.00097 0.00170 2.08495 A37 2.02790 0.00053 0.00584 0.00054 0.00636 2.03426 A38 2.06675 -0.00025 -0.00211 -0.00032 -0.00243 2.06433 A39 2.17290 -0.00026 -0.00287 -0.00014 -0.00303 2.16987 A40 2.13615 -0.00050 -0.00977 0.00120 -0.00859 2.12757 A41 2.06573 -0.00008 -0.00261 0.00099 -0.00163 2.06410 A42 2.11786 -0.00007 -0.00338 -0.00001 -0.00341 2.11445 A43 2.09359 0.00016 0.00681 -0.00102 0.00575 2.09933 A44 2.19257 -0.00002 0.00067 0.00019 0.00086 2.19343 A45 2.02678 0.00015 -0.00040 0.00127 0.00087 2.02765 A46 2.13237 0.00003 -0.00205 0.00018 -0.00187 2.13049 A47 1.93121 0.00004 -0.00280 0.00046 -0.00235 1.92886 A48 1.94546 -0.00011 0.00147 -0.00113 0.00032 1.94578 A49 1.99168 0.00007 0.00094 -0.00022 0.00071 1.99239 A50 2.19584 0.00015 -0.00039 0.00068 0.00029 2.19612 A51 2.09558 -0.00022 -0.00056 -0.00045 -0.00100 2.09457 A52 1.93142 0.00001 0.00071 -0.00007 0.00063 1.93205 A53 2.10077 0.00016 -0.00169 0.00136 -0.00033 2.10044 A54 2.25095 -0.00017 0.00098 -0.00129 -0.00031 2.25064 A55 1.99765 -0.00015 -0.00021 -0.00042 -0.00063 1.99702 A56 2.07839 -0.00008 0.00007 -0.00024 -0.00017 2.07821 A57 2.20711 0.00022 0.00013 0.00066 0.00079 2.20790 A58 2.11755 0.00019 0.00012 0.00058 0.00070 2.11825 A59 2.08836 -0.00010 0.00001 -0.00028 -0.00028 2.08808 A60 2.07728 -0.00010 -0.00013 -0.00029 -0.00042 2.07685 A61 2.10731 0.00008 0.00001 0.00025 0.00026 2.10757 A62 2.10350 -0.00015 0.00032 -0.00083 -0.00051 2.10299 A63 2.07233 0.00007 -0.00033 0.00057 0.00024 2.07257 A64 2.08773 0.00019 -0.00021 0.00074 0.00053 2.08826 A65 2.09810 0.00009 -0.00025 0.00072 0.00047 2.09857 A66 2.09734 -0.00028 0.00046 -0.00146 -0.00099 2.09634 A67 2.09881 -0.00041 0.00045 -0.00157 -0.00112 2.09769 A68 2.09195 0.00010 -0.00001 0.00038 0.00037 2.09232 A69 2.09242 0.00030 -0.00044 0.00119 0.00075 2.09317 A70 2.08688 0.00032 -0.00052 0.00136 0.00084 2.08772 A71 2.09734 -0.00032 0.00069 -0.00164 -0.00096 2.09638 A72 2.09897 -0.00000 -0.00016 0.00028 0.00011 2.09908 A73 2.10833 -0.00009 0.00041 -0.00050 -0.00009 2.10824 A74 2.08109 -0.00015 0.00037 -0.00097 -0.00060 2.08049 A75 2.09376 0.00024 -0.00078 0.00147 0.00069 2.09445 A76 3.13933 0.00021 -0.00264 0.01188 0.00924 3.14856 A77 3.14153 0.00000 0.00006 0.00000 0.00006 3.14159 D1 0.00593 0.00007 0.00038 0.00052 0.00090 0.00683 D2 3.13289 0.00005 -0.00081 0.00130 0.00049 3.13338 D3 -0.00692 -0.00008 -0.00003 -0.00090 -0.00093 -0.00786 D4 3.12524 -0.00004 -0.00028 -0.00084 -0.00112 3.12413 D5 -0.85467 -0.00002 -0.00630 0.00058 -0.00571 -0.86039 D6 1.68362 -0.00012 -0.01129 0.00094 -0.01035 1.67327 D7 2.90627 0.00002 -0.01055 0.00156 -0.00899 2.89728 D8 -0.00837 0.00005 -0.00036 0.00165 0.00130 -0.00708 D9 3.13425 -0.00000 -0.00062 0.00053 -0.00009 3.13416 D10 0.00673 -0.00002 0.00100 -0.00139 -0.00039 0.00634 D11 -3.13831 0.00011 -0.00103 0.00398 0.00295 -3.13536 D12 -0.00180 0.00005 0.00103 0.00025 0.00129 -0.00051 D13 3.11931 0.00004 -0.00024 0.00052 0.00027 3.11958 D14 0.00643 -0.00006 -0.00041 -0.00122 -0.00162 0.00481 D15 -3.13617 -0.00001 -0.00015 -0.00012 -0.00027 -3.13643 D16 -0.00332 -0.00002 -0.00134 0.00077 -0.00058 -0.00390 D17 3.14155 -0.00014 0.00059 -0.00434 -0.00375 3.13780 D18 -3.12170 -0.00000 0.00005 0.00051 0.00056 -3.12114 D19 0.02317 -0.00012 0.00198 -0.00460 -0.00262 0.02055 D20 -0.82260 -0.00002 0.00908 -0.00191 0.00717 -0.81543 D21 -2.97515 0.00008 0.01047 -0.00187 0.00860 -2.96655 D22 1.23866 -0.00007 0.01145 -0.00389 0.00757 1.24623 D23 2.29369 -0.00004 0.00755 -0.00163 0.00592 2.29961 D24 0.14114 0.00006 0.00894 -0.00159 0.00735 0.14849 D25 -1.92824 -0.00009 0.00992 -0.00361 0.00632 -1.92192 D26 -0.00316 -0.00005 -0.00061 0.00001 -0.00060 -0.00376 D27 -3.13104 -0.00003 0.00051 -0.00073 -0.00022 -3.13127 D28 -0.00241 -0.00002 0.00059 -0.00074 -0.00015 -0.00257 D29 -3.13491 -0.00000 0.00145 -0.00087 0.00058 -3.13433 D30 1.16880 -0.00003 0.00279 0.00054 0.00333 1.17213 D31 -1.32791 0.00007 0.00564 0.00193 0.00757 -1.32034 D32 -2.63188 0.00002 0.00691 0.00019 0.00712 -2.62476 D33 -3.00465 -0.00011 0.00147 0.00050 0.00198 -3.00267 D34 0.78183 -0.00001 0.00433 0.00189 0.00621 0.78804 D35 -0.52214 -0.00006 0.00559 0.00015 0.00576 -0.51639 D36 -0.90980 0.00005 0.00048 0.00308 0.00355 -0.90624 D37 2.87668 0.00015 0.00333 0.00447 0.00779 2.88447 D38 1.57271 0.00010 0.00460 0.00273 0.00734 1.58004 D39 -0.02846 0.00022 0.00035 0.00220 0.00253 -0.02593 D40 -2.58791 0.00012 -0.00282 0.00247 -0.00034 -2.58825 D41 2.45910 -0.00004 -0.00208 0.00009 -0.00200 2.45710 D42 -0.10034 -0.00014 -0.00525 0.00036 -0.00487 -0.10522 D43 0.07820 -0.00004 -0.00289 0.00166 -0.00123 0.07697 D44 2.67052 -0.00003 0.00123 0.00207 0.00330 2.67382 D45 -2.39530 0.00013 -0.00799 0.00384 -0.00415 -2.39945 D46 0.19703 0.00014 -0.00387 0.00424 0.00038 0.19740 D47 -2.92401 0.00006 0.00508 0.00206 0.00715 -2.91686 D48 0.23404 0.00008 0.00467 0.00335 0.00802 0.24206 D49 -0.29189 0.00009 0.00717 0.00200 0.00918 -0.28271 D50 2.86616 0.00011 0.00677 0.00329 0.01005 2.87620 D51 2.25130 0.00009 0.00829 0.00232 0.01062 2.26192 D52 -0.87384 0.00012 0.00788 0.00361 0.01149 -0.86235 D53 0.09465 -0.00007 -0.00985 -0.00315 -0.01301 0.08164 D54 3.12027 -0.00005 -0.00264 -0.00362 -0.00625 3.11402 D55 -2.49044 -0.00005 -0.01213 -0.00217 -0.01430 -2.50474 D56 0.53518 -0.00003 -0.00492 -0.00263 -0.00754 0.52763 D57 1.25733 -0.00009 -0.01351 -0.00244 -0.01595 1.24138 D58 -2.00024 -0.00007 -0.00630 -0.00291 -0.00919 -2.00943 D59 -0.21408 -0.00014 -0.00381 -0.00188 -0.00567 -0.21975 D60 -2.55909 -0.00005 -0.00035 -0.00080 -0.00115 -2.56024 D61 2.27762 -0.00001 -0.00152 -0.00123 -0.00276 2.27486 D62 -0.06739 0.00008 0.00193 -0.00015 0.00176 -0.06563 D63 3.13348 0.00004 0.00140 -0.00076 0.00060 3.13408 D64 -0.19712 0.00005 0.00053 -0.00163 -0.00113 -0.19825 D65 -0.02479 0.00002 0.00181 -0.00206 -0.00026 -0.02505 D66 2.92780 0.00002 0.00094 -0.00292 -0.00200 2.92580 D67 -2.83279 0.00006 -0.00914 0.00104 -0.00814 -2.84093 D68 0.48925 -0.00003 -0.01360 0.00054 -0.01309 0.47616 D69 0.49419 0.00004 -0.00812 0.00177 -0.00641 0.48778 D70 -2.46696 -0.00005 -0.01259 0.00127 -0.01136 -2.47832 D71 -0.25533 -0.00003 0.00980 -0.00232 0.00744 -0.24789 D72 2.69354 0.00007 0.01474 -0.00180 0.01288 2.70642 D73 2.75208 0.00007 0.00473 0.00243 0.00716 2.75925 D74 -0.27000 0.00005 -0.00278 0.00285 0.00007 -0.26993 D75 -0.07629 0.00010 0.01263 0.00041 0.01305 -0.06323 D76 3.04987 0.00008 0.01139 0.00124 0.01263 3.06251 D77 1.25377 0.00005 0.01433 -0.00014 0.01419 1.26796 D78 -1.90325 0.00003 0.01309 0.00069 0.01377 -1.88948 D79 -2.69004 0.00002 0.00917 -0.00060 0.00856 -2.68148 D80 0.43612 0.00000 0.00792 0.00023 0.00815 0.44426 D81 0.00683 0.00007 -0.00029 0.00112 0.00083 0.00766 D82 3.13854 0.00005 -0.00123 0.00126 0.00002 3.13857 D83 -3.12430 0.00003 -0.00000 0.00103 0.00103 -3.12327 D84 0.00741 0.00002 -0.00094 0.00117 0.00023 0.00764 D85 -2.95827 -0.00001 0.00076 0.00003 0.00078 -2.95749 D86 0.18337 0.00000 0.00035 0.00061 0.00096 0.18433 D87 0.19361 0.00001 0.00174 -0.00011 0.00162 0.19523 D88 -2.94793 0.00002 0.00133 0.00047 0.00180 -2.94613 D89 -3.13324 0.00001 -0.00035 0.00072 0.00037 -3.13287 D90 0.01969 0.00002 -0.00045 0.00117 0.00072 0.02041 D91 0.00830 0.00000 0.00005 0.00014 0.00019 0.00849 D92 -3.12195 0.00001 -0.00005 0.00059 0.00054 -3.12141 D93 3.13526 -0.00002 0.00031 -0.00076 -0.00045 3.13480 D94 -0.00461 -0.00003 0.00068 -0.00126 -0.00058 -0.00519 D95 -0.00629 -0.00001 -0.00008 -0.00020 -0.00028 -0.00657 D96 3.13703 -0.00002 0.00029 -0.00069 -0.00041 3.13663 D97 -0.00476 0.00000 -0.00007 0.00010 0.00003 -0.00473 D98 -3.14036 0.00000 0.00005 0.00007 0.00011 -3.14024 D99 3.12569 -0.00001 0.00003 -0.00035 -0.00031 3.12537 D100 -0.00991 -0.00001 0.00015 -0.00038 -0.00023 -0.01014 D101 -0.00088 -0.00001 0.00012 -0.00030 -0.00018 -0.00106 D102 -3.13924 -0.00001 0.00026 -0.00037 -0.00011 -3.13934 D103 3.13471 -0.00001 0.00000 -0.00025 -0.00025 3.13446 D104 -0.00364 -0.00001 0.00014 -0.00032 -0.00018 -0.00383 D105 0.00286 0.00000 -0.00015 0.00025 0.00009 0.00296 D106 -3.14046 0.00001 -0.00003 0.00022 0.00019 -3.14028 D107 3.14122 0.00000 -0.00029 0.00031 0.00002 3.14124 D108 -0.00211 0.00001 -0.00017 0.00029 0.00012 -0.00199 D109 0.00077 0.00000 0.00014 0.00000 0.00014 0.00091 D110 3.14063 0.00001 -0.00023 0.00050 0.00026 3.14089 D111 -3.13908 0.00000 0.00001 0.00003 0.00004 -3.13904 D112 0.00077 0.00001 -0.00036 0.00053 0.00017 0.00094 Item Value Threshold Converged? Maximum Force 0.001037 0.000002 NO RMS Force 0.000214 0.000001 NO Maximum Displacement 0.076237 0.000006 NO RMS Displacement 0.016124 0.000004 NO Predicted change in Energy=-3.043033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.709890 5.248564 7.300034 2 9 0 -1.108723 8.018250 3.933540 3 9 0 3.900548 9.703607 3.985780 4 8 0 3.120306 5.631129 4.845909 5 1 0 3.287907 5.416387 3.907300 6 7 0 5.259723 7.464525 0.929226 7 7 0 4.358764 6.052297 2.435907 8 7 0 4.972234 7.083122 3.063423 9 7 0 2.061541 7.508085 8.465363 10 7 0 -0.520055 9.416350 15.373220 11 6 0 4.556274 6.329212 1.159487 12 6 0 5.498305 7.911969 2.152476 13 6 0 4.958798 7.168185 4.514647 14 6 0 3.559127 6.920276 5.044757 15 6 0 2.445186 8.023369 4.938773 16 6 0 1.081771 7.552808 4.608027 17 6 0 0.131368 8.433727 4.244808 18 6 0 0.371743 9.852434 4.416067 19 6 0 1.660074 10.256735 4.369250 20 6 0 2.676323 9.390951 4.455584 21 6 0 3.108778 7.543158 6.296599 22 6 0 2.327840 6.876294 7.358280 23 6 0 1.053288 5.472229 8.867402 24 6 0 1.338640 6.724547 9.336796 25 6 0 0.939383 7.284879 10.642737 26 6 0 0.398984 6.474455 11.649355 27 6 0 0.018885 7.015670 12.867123 28 6 0 0.181796 8.386742 13.096514 29 6 0 0.726657 9.206545 12.102268 30 6 0 1.100986 8.653563 10.887269 31 6 0 -0.207641 8.952109 14.357026 32 1 0 4.178738 5.689169 0.375522 33 1 0 6.035136 8.809875 2.418868 34 1 0 0.855083 6.497076 4.677376 35 1 0 -0.457508 10.481071 4.734647 36 1 0 3.749039 8.319432 6.702298 37 1 0 0.493891 4.680112 9.342780 38 1 0 0.280490 5.408285 11.492849 39 1 0 -0.397174 6.380663 13.640568 40 1 0 0.853399 10.267895 12.281648 41 1 0 1.522908 9.282657 10.112808 42 1 0 5.341620 8.143890 4.800529 43 1 0 5.610676 6.393698 4.926160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.191245 0.000000 3 F 5.969143 5.285447 0.000000 4 O 2.856284 4.941200 4.234817 0.000000 5 H 3.745524 5.108888 4.331483 0.977339 0.000000 6 N 7.622269 7.063259 4.025340 4.824815 4.117262 7 N 5.596629 6.000108 3.993011 2.742129 1.927722 8 N 5.653084 6.213663 2.977615 2.952147 2.515371 9 N 2.566532 5.554122 5.316853 4.212410 5.162860 10 N 9.355182 11.539823 12.218758 11.764540 12.726650 11 C 6.853906 6.529963 4.450220 4.017341 3.161088 12 C 6.924101 6.843706 3.020563 4.255783 3.767386 13 C 4.690280 6.154276 2.797849 2.419158 2.495905 14 C 3.361633 4.922314 2.997487 1.376228 1.905007 15 C 3.716955 3.693344 2.418569 2.487412 2.927537 16 C 3.598747 2.338768 3.599810 2.811595 3.149977 17 C 4.687367 1.344372 3.985775 4.141211 4.379725 18 C 5.594955 2.406001 3.558056 5.055569 5.333045 19 C 5.802910 3.587046 2.339385 4.873983 5.127593 20 C 5.117056 4.059978 1.348034 3.806013 4.058548 21 C 2.868611 4.857683 3.261031 2.400101 3.203746 22 C 1.742056 4.984263 4.673422 2.913837 3.868116 23 C 1.713999 5.958147 7.059864 4.524402 5.440520 24 C 2.542588 6.071114 6.638640 4.953581 5.915265 25 C 3.989225 7.053077 7.676837 6.410501 7.373801 26 C 4.705090 8.011884 9.023234 7.375884 8.330955 27 C 6.080678 9.060109 10.058359 8.710663 9.670711 28 C 6.766270 9.260741 9.928178 9.181542 10.144584 29 C 6.300302 8.456287 8.729148 8.436107 9.385244 30 C 4.983276 7.323988 7.521349 7.050588 7.998869 31 C 8.197213 10.503957 11.180551 10.609688 11.572250 32 H 7.364660 6.785378 5.406206 4.594345 3.652594 33 H 7.430779 7.345449 2.794716 4.948857 4.612858 34 H 3.027839 2.593029 4.476048 2.430947 2.771198 35 H 6.217553 2.670457 4.489755 6.027858 6.353240 36 H 3.734387 5.599516 3.052599 3.326929 4.056147 37 H 2.444300 6.555259 8.095571 5.293802 6.155735 38 H 4.432650 8.116956 9.376070 7.231599 8.159974 39 H 6.776705 9.869873 11.078235 9.501604 10.452088 40 H 7.123464 8.865762 8.855787 9.051446 9.979663 41 H 4.921440 6.834294 6.585655 6.604965 7.521410 42 H 5.274458 6.509562 2.274472 3.354141 3.529146 43 H 4.707732 6.983895 3.842440 2.605742 2.718173 6 7 8 9 10 6 N 0.000000 7 N 2.253042 0.000000 8 N 2.186987 1.353781 0.000000 9 N 8.186796 6.614446 6.150909 0.000000 10 N 15.679426 14.230032 13.679923 7.617388 0.000000 11 C 1.355285 1.320962 2.089588 7.809563 15.405511 12 C 1.324186 2.199379 1.339239 7.199098 14.603831 13 C 3.610210 2.434422 1.453777 4.910986 12.368536 14 C 4.486182 2.863374 2.439073 3.780057 11.381883 15 C 4.930557 3.716348 3.284353 3.584625 10.936669 16 C 5.567464 4.208126 4.212138 3.980074 11.042102 17 C 6.183240 5.178243 5.162730 4.732386 11.190687 18 C 6.461619 5.853069 5.537440 4.974756 11.002031 19 C 5.708561 5.357056 4.769424 4.949182 11.249293 20 C 4.777057 4.249272 3.540535 4.472300 11.375951 21 C 5.782857 4.323202 3.759990 2.408625 9.953006 22 C 7.090464 5.388263 5.047910 1.302194 8.877030 23 C 9.202063 7.254432 7.186048 2.307146 7.768988 24 C 9.306432 7.562760 7.258566 1.376922 6.865782 25 C 10.632492 8.975716 8.587816 2.459678 5.389861 26 C 11.812205 10.037216 9.746964 3.737685 4.833896 27 C 13.045353 11.339000 10.984205 4.877541 3.512014 28 C 13.216607 11.685257 11.194223 5.074744 2.595396 29 C 12.182782 10.797223 10.209533 4.230101 3.506770 30 C 10.856865 9.423653 8.869352 2.846123 4.830463 31 C 14.574319 13.090991 12.564620 6.476580 1.160074 32 H 2.151048 2.099871 3.130104 8.557833 16.152445 33 H 2.151805 3.227189 2.127648 7.351477 14.531125 34 H 5.863909 4.183036 4.460854 4.102015 11.172030 35 H 7.501167 6.935036 6.619754 5.394673 10.691903 36 H 6.028382 4.869677 4.033122 2.571834 9.726936 37 H 10.062504 8.032748 8.078387 3.350347 7.734743 38 H 11.857951 9.953656 9.791463 4.092306 5.635844 39 H 13.955409 12.176666 11.882759 5.839443 3.497511 40 H 12.496081 11.269315 10.586938 4.862117 3.488456 41 H 10.080058 8.798416 8.150438 2.480586 5.644777 42 H 3.931314 3.306389 2.068626 4.959252 12.155665 43 H 4.152747 2.808059 2.086313 5.134606 12.484525 11 12 13 14 15 11 C 0.000000 12 C 2.092504 0.000000 13 C 3.481811 2.534588 0.000000 14 C 4.054502 3.620657 1.517087 0.000000 15 C 4.648641 4.134900 2.688767 1.571277 0.000000 16 C 5.045968 5.066015 3.897178 2.593863 1.479771 17 C 5.790335 5.783951 4.997848 3.831446 2.450252 18 C 6.366216 5.930505 5.315636 4.376325 2.813871 19 C 5.840890 5.014383 4.521268 3.898034 2.434889 20 C 4.875728 3.931320 3.186514 2.688996 1.468733 21 C 5.473466 4.797876 2.595868 1.468980 1.585764 22 C 6.609860 6.182626 3.885021 2.621143 2.680217 23 C 8.509835 8.414317 6.088985 4.794651 4.886698 24 C 8.796468 8.386133 6.046113 4.836369 4.717413 25 C 10.194471 9.657201 7.329584 6.191395 5.945419 26 C 11.284569 10.874752 8.495718 7.335255 7.184566 27 C 12.574891 12.067770 9.705146 8.586724 8.352313 28 C 12.878746 12.176314 9.897123 8.853681 8.473706 29 C 11.945270 11.110486 8.924008 7.940930 7.461160 30 C 10.581653 9.807292 7.596010 6.571277 6.130956 31 C 14.274086 13.512614 11.258192 10.248670 9.828710 32 H 1.080180 3.136824 4.464117 4.868398 5.410818 33 H 3.150677 1.079531 2.871575 4.073880 4.456036 34 H 5.109064 5.471431 4.161411 2.761507 2.219533 35 H 7.426824 6.981375 6.352951 5.376689 3.808884 36 H 5.944355 4.891506 2.752218 2.177417 2.213076 37 H 9.283791 9.337533 7.031128 5.734720 5.863463 38 H 11.220909 10.988020 8.583653 7.390092 7.381089 39 H 13.428204 13.002992 10.610799 9.477946 9.300469 40 H 12.366365 11.389717 9.316051 8.420220 7.841523 41 H 9.903843 9.002747 6.900416 5.950813 5.404354 42 H 4.143310 2.662803 1.086408 2.175813 2.902235 43 H 3.912001 3.164031 1.092756 2.121368 3.560380 16 17 18 19 20 16 C 0.000000 17 C 1.345812 0.000000 18 C 2.414387 1.449082 0.000000 19 C 2.775369 2.382391 1.351092 0.000000 20 C 2.438156 2.727178 2.350664 1.337834 0.000000 21 C 2.638205 3.723967 4.044814 3.630003 2.643992 22 C 3.094228 4.116284 4.619561 4.561535 3.856240 23 C 4.740453 5.566757 6.282124 6.594927 6.120029 24 C 4.807624 5.505193 5.910342 6.103785 5.720606 25 C 6.042332 6.550286 6.759140 6.979110 6.762644 26 C 7.156070 7.664052 7.983229 8.300357 8.089657 27 C 8.344514 8.738871 8.921440 9.241854 9.135531 28 C 8.576701 8.851974 8.805367 9.046950 9.049683 29 C 7.682746 7.917784 7.721452 7.859627 7.893477 30 C 6.375022 6.716456 6.621597 6.735527 6.662732 31 C 9.932955 10.131170 9.998447 10.244320 10.322227 32 H 5.565830 6.235798 6.939163 6.569337 5.710285 33 H 5.559538 6.191124 6.095059 5.003854 3.970829 34 H 1.082020 2.112226 3.400048 3.857200 3.426459 35 H 3.310609 2.185941 1.088272 2.160554 3.329735 36 H 3.476780 4.374912 4.356957 3.682394 2.710459 37 H 5.569189 6.341165 7.144252 7.562719 7.130196 38 H 7.255466 7.855548 8.357011 8.726762 8.433548 39 H 9.227566 9.631964 9.886144 10.257365 10.142590 40 H 8.142991 8.275041 7.891259 7.953420 8.083276 41 H 5.787019 6.090197 5.839751 5.827187 5.774623 42 H 4.304969 5.247815 5.269404 4.266603 2.962761 43 H 4.685693 5.886320 6.298370 5.553418 4.220828 21 22 23 24 25 21 C 0.000000 22 C 1.477071 0.000000 23 C 3.888806 2.423495 0.000000 24 C 3.611968 2.217221 1.367500 0.000000 25 C 4.864350 3.589208 2.539781 1.476096 0.000000 26 C 6.094022 4.721788 3.028504 2.508671 1.400749 27 C 7.279936 5.974785 4.410212 3.780174 2.422331 28 C 7.451020 6.309856 5.209537 4.270440 2.794470 29 C 6.492084 5.522615 4.951380 3.765989 2.422454 30 C 5.132103 4.137345 3.768691 2.486272 1.399718 31 C 8.829171 7.727879 6.620837 5.705763 4.229807 32 H 6.296129 7.320792 9.051382 9.457410 10.883722 33 H 5.020452 6.471520 8.805809 8.617621 9.794097 34 H 2.965689 3.082217 4.318091 4.689964 6.017746 35 H 4.877441 5.256999 6.667134 6.206238 6.860939 36 H 1.084955 2.129030 4.478986 3.910788 4.948892 37 H 4.930911 3.482072 1.079981 2.212092 2.945023 38 H 6.289507 4.841626 2.737567 2.738757 2.162968 39 H 8.220521 6.865747 5.070720 4.653360 3.404553 40 H 6.952103 6.157636 5.890284 4.632810 3.404675 41 H 4.483781 3.745120 4.036204 2.679566 2.147660 42 H 2.754031 4.151116 6.485909 6.214186 7.365391 43 H 3.075525 4.114015 6.095267 6.149265 7.436023 26 27 28 29 30 26 C 0.000000 27 C 1.385766 0.000000 28 C 2.407962 1.399643 0.000000 29 C 2.788694 2.426084 1.399098 0.000000 30 C 2.412902 2.788093 2.407668 1.386410 0.000000 31 C 3.719979 2.453757 1.435337 2.453892 3.720329 32 H 11.916481 13.232690 13.604267 12.720274 11.347115 33 H 11.064461 12.189360 12.184118 11.050137 9.802249 34 H 6.986918 8.248644 8.654827 7.904855 6.578273 35 H 8.037397 8.852860 8.643827 7.570238 6.604805 36 H 6.253014 7.322494 7.322277 6.251515 4.963649 37 H 2.923861 4.254581 5.284603 5.306369 4.306081 38 H 1.084091 2.130904 3.384182 3.872626 3.401730 39 H 2.146530 1.083769 2.157674 3.408075 3.871849 40 H 3.872528 3.408250 2.157265 1.083838 2.147477 41 H 3.392666 3.871378 3.391717 2.144238 1.083313 42 H 8.609476 9.730074 9.772723 8.703017 7.435802 43 H 8.507033 9.732105 10.009977 9.124816 7.808913 31 32 33 34 35 31 C 0.000000 32 H 15.012314 0.000000 33 H 13.472643 4.166567 0.000000 34 H 10.042519 5.495939 6.105968 0.000000 35 H 9.746299 7.966120 7.092965 4.195044 0.000000 36 H 8.640050 6.865203 4.880015 3.974452 5.122437 37 H 6.624558 9.747205 9.782684 5.019742 7.469350 38 H 4.582627 11.784319 11.270487 6.925770 8.482399 39 H 2.676112 14.049148 13.160632 9.050994 9.804714 40 H 2.676620 13.182505 11.236131 8.487875 7.662972 41 H 4.595372 10.713605 8.931990 6.144052 5.855157 42 H 11.080350 5.192171 2.568426 4.780814 6.252731 43 H 11.372753 4.822355 3.507790 4.763217 7.318889 36 37 38 39 40 36 H 0.000000 37 H 5.550927 0.000000 38 H 6.592039 2.280038 0.000000 39 H 8.312009 4.707106 2.453048 0.000000 40 H 6.581063 6.323726 4.956434 4.303623 0.000000 41 H 4.185098 4.778624 4.296379 4.955136 2.474429 42 H 2.486736 7.492015 8.825288 10.685926 8.979012 43 H 3.213846 6.973120 8.514888 10.584674 9.578324 41 42 43 41 H 0.000000 42 H 6.640758 0.000000 43 H 7.208138 1.775203 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3255207 0.0643579 0.0619766 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7369696150 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.7028175947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.016250 -0.006704 0.005612 Rot= 1.000000 0.000127 0.000127 -0.000372 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2662 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1805 1312. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31457370 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000110997 0.000118216 -0.000067298 2 9 0.000753407 0.000332996 0.000116717 3 9 0.000981907 0.000155802 -0.000181356 4 8 0.000009785 0.000182416 0.000439261 5 1 0.000093444 -0.000042525 -0.000457752 6 7 -0.000087775 -0.000209784 0.001220857 7 7 0.000037087 -0.000232628 -0.000360039 8 7 -0.000100818 0.000367374 0.001079079 9 7 0.000066054 -0.000259335 -0.000433620 10 7 -0.000002358 -0.000357336 -0.000162927 11 6 -0.000118407 -0.000010463 -0.000510891 12 6 0.000277896 0.000182241 -0.001182636 13 6 0.000319965 -0.000172768 -0.000318631 14 6 -0.000366219 0.000141068 0.000041318 15 6 -0.000346423 0.000006752 -0.000010398 16 6 0.000605947 -0.000255007 0.000135080 17 6 -0.001275148 -0.000031073 -0.000336691 18 6 0.000383299 -0.000331477 0.000168307 19 6 0.000192717 -0.000192350 -0.000327214 20 6 -0.001170085 0.000189546 0.000376390 21 6 0.000159362 -0.000077683 -0.000119230 22 6 -0.000014250 0.000358286 0.000244092 23 6 -0.000013729 -0.000112202 0.000035027 24 6 -0.000167733 -0.000058183 0.000115386 25 6 -0.000003684 -0.000335712 0.000018466 26 6 -0.000066121 0.000193689 0.000203771 27 6 0.000167550 -0.000163042 -0.000500990 28 6 -0.000144824 -0.000034251 0.000372991 29 6 0.000075396 -0.000403001 -0.000362538 30 6 -0.000045575 0.000494099 0.000244684 31 6 0.000085086 0.000598531 0.000033499 32 1 -0.000006479 -0.000041571 -0.000051607 33 1 -0.000051133 0.000107251 -0.000006155 34 1 -0.000087612 -0.000005948 0.000140005 35 1 -0.000125907 0.000034543 0.000042571 36 1 0.000040784 0.000003045 0.000069455 37 1 -0.000092160 0.000038865 0.000172953 38 1 0.000024899 -0.000113297 -0.000061456 39 1 -0.000039927 -0.000015004 0.000103479 40 1 -0.000012293 0.000115002 0.000079289 41 1 0.000029569 -0.000056003 -0.000035109 42 1 0.000012567 0.000035767 0.000009339 43 1 -0.000089056 -0.000144845 0.000024522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275148 RMS 0.000332528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991637 RMS 0.000160481 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.63D-05 DEPred=-3.04D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 5.0454D-01 1.9735D-01 Trust test= 8.64D-01 RLast= 6.58D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.00973 0.01063 0.01089 0.01132 Eigenvalues --- 0.01445 0.01573 0.01577 0.01612 0.01654 Eigenvalues --- 0.01780 0.01787 0.01838 0.01968 0.02046 Eigenvalues --- 0.02098 0.02105 0.02126 0.02152 0.02158 Eigenvalues --- 0.02187 0.02187 0.02213 0.02214 0.02217 Eigenvalues --- 0.02232 0.02348 0.02383 0.02431 0.02459 Eigenvalues --- 0.02517 0.02558 0.02564 0.02621 0.02756 Eigenvalues --- 0.03238 0.03876 0.04636 0.05130 0.05612 Eigenvalues --- 0.06576 0.09164 0.09240 0.10831 0.12374 Eigenvalues --- 0.12786 0.15808 0.15881 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16069 Eigenvalues --- 0.16288 0.17562 0.17945 0.20399 0.20913 Eigenvalues --- 0.21993 0.22696 0.22924 0.23181 0.23420 Eigenvalues --- 0.23736 0.23993 0.24270 0.24511 0.24617 Eigenvalues --- 0.24880 0.24983 0.24999 0.25000 0.25610 Eigenvalues --- 0.28689 0.29880 0.30508 0.30871 0.31717 Eigenvalues --- 0.32802 0.33267 0.33502 0.34453 0.34952 Eigenvalues --- 0.34999 0.35079 0.35155 0.35310 0.35349 Eigenvalues --- 0.35408 0.35427 0.35446 0.35566 0.35700 Eigenvalues --- 0.35913 0.35921 0.36046 0.37731 0.40209 Eigenvalues --- 0.40662 0.41929 0.42547 0.45764 0.46214 Eigenvalues --- 0.46785 0.47866 0.47998 0.48928 0.49003 Eigenvalues --- 0.49910 0.51018 0.51908 0.52597 0.54219 Eigenvalues --- 0.54866 0.56581 0.57771 0.58015 0.61619 Eigenvalues --- 0.62548 0.65356 1.28197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.20112690D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80721 0.81797 -0.38568 -0.12308 -0.27799 RFO-DIIS coefs: 0.16157 Iteration 1 RMS(Cart)= 0.00492092 RMS(Int)= 0.00001115 Iteration 2 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29201 0.00002 -0.00033 0.00009 -0.00024 3.29177 R2 3.23899 0.00014 0.00006 0.00031 0.00036 3.23935 R3 2.54050 -0.00083 0.00042 -0.00106 -0.00063 2.53986 R4 2.54741 0.00099 -0.00030 0.00131 0.00100 2.54842 R5 1.84690 0.00046 0.00065 0.00036 0.00101 1.84791 R6 2.60069 -0.00016 -0.00057 -0.00004 -0.00061 2.60008 R7 2.56112 -0.00022 -0.00050 -0.00008 -0.00058 2.56054 R8 2.50235 -0.00065 -0.00049 -0.00035 -0.00084 2.50151 R9 2.55828 0.00059 -0.00117 0.00153 0.00036 2.55864 R10 2.49626 0.00001 0.00033 -0.00015 0.00018 2.49643 R11 2.53080 0.00052 0.00024 0.00041 0.00065 2.53144 R12 2.74724 -0.00020 0.00030 -0.00089 -0.00059 2.74665 R13 2.46079 -0.00040 0.00007 -0.00047 -0.00040 2.46039 R14 2.60200 0.00016 -0.00096 0.00060 -0.00037 2.60164 R15 2.19222 -0.00028 -0.00009 -0.00014 -0.00023 2.19199 R16 2.04124 0.00007 -0.00009 0.00027 0.00018 2.04143 R17 2.04002 0.00006 0.00006 0.00017 0.00023 2.04024 R18 2.86688 0.00019 0.00001 0.00001 0.00002 2.86690 R19 2.05301 0.00004 0.00028 -0.00012 0.00016 2.05318 R20 2.06501 0.00006 0.00050 0.00002 0.00052 2.06553 R21 2.96928 -0.00009 0.00227 -0.00103 0.00124 2.97052 R22 2.77597 0.00000 -0.00039 0.00007 -0.00034 2.77563 R23 2.79636 -0.00016 -0.00077 0.00004 -0.00074 2.79562 R24 2.77550 0.00003 -0.00140 0.00091 -0.00049 2.77502 R25 2.99666 -0.00003 0.00129 0.00005 0.00135 2.99801 R26 2.54322 0.00036 -0.00005 0.00043 0.00037 2.54358 R27 2.04472 0.00003 -0.00004 0.00014 0.00010 2.04482 R28 2.73837 -0.00014 -0.00103 -0.00010 -0.00113 2.73724 R29 2.55319 -0.00002 0.00117 -0.00052 0.00065 2.55385 R30 2.05654 0.00013 0.00011 0.00023 0.00034 2.05688 R31 2.52814 -0.00038 0.00135 -0.00090 0.00046 2.52860 R32 2.79126 0.00001 -0.00020 0.00013 -0.00006 2.79120 R33 2.05027 0.00005 0.00020 0.00007 0.00027 2.05054 R34 2.58420 -0.00010 0.00025 -0.00024 0.00000 2.58420 R35 2.04087 0.00010 0.00001 0.00024 0.00025 2.04111 R36 2.78942 -0.00010 0.00014 -0.00029 -0.00014 2.78927 R37 2.64703 -0.00010 -0.00024 -0.00009 -0.00034 2.64669 R38 2.64508 0.00023 -0.00078 0.00058 -0.00021 2.64488 R39 2.61872 -0.00024 0.00051 -0.00054 -0.00003 2.61869 R40 2.04864 0.00012 0.00018 0.00021 0.00039 2.04903 R41 2.64494 0.00015 -0.00056 0.00039 -0.00017 2.64477 R42 2.04803 0.00010 0.00009 0.00018 0.00027 2.04829 R43 2.64391 0.00001 -0.00033 0.00013 -0.00020 2.64371 R44 2.71239 -0.00004 0.00051 -0.00020 0.00031 2.71270 R45 2.61994 -0.00028 0.00061 -0.00059 0.00002 2.61995 R46 2.04816 0.00013 -0.00000 0.00026 0.00026 2.04842 R47 2.04716 0.00000 0.00024 -0.00005 0.00019 2.04735 A1 1.55418 0.00011 -0.00126 0.00095 -0.00031 1.55387 A2 1.86492 -0.00011 -0.00037 0.00023 -0.00014 1.86478 A3 1.79223 0.00066 -0.00281 0.00346 0.00065 1.79288 A4 1.79315 0.00016 -0.00179 0.00191 0.00011 1.79326 A5 1.91130 -0.00032 0.00007 -0.00047 -0.00040 1.91090 A6 2.09795 0.00001 0.00051 -0.00063 -0.00012 2.09783 A7 2.27368 0.00031 -0.00059 0.00112 0.00053 2.27421 A8 1.94909 0.00015 -0.00035 0.00059 0.00024 1.94933 A9 2.00136 -0.00034 0.00286 -0.00313 -0.00027 2.00109 A10 2.15852 0.00016 -0.00171 0.00162 -0.00009 2.15843 A11 2.12331 0.00018 -0.00115 0.00151 0.00036 2.12367 A12 1.92671 -0.00016 0.00167 -0.00177 -0.00010 1.92661 A13 2.21255 0.00006 -0.00141 0.00103 -0.00038 2.21218 A14 2.14392 0.00010 -0.00026 0.00074 0.00048 2.14439 A15 1.92600 -0.00004 0.00204 -0.00259 -0.00055 1.92544 A16 1.88807 0.00001 -0.00126 0.00142 0.00016 1.88823 A17 1.90597 0.00004 -0.00014 -0.00014 -0.00029 1.90569 A18 1.96050 0.00000 -0.00133 0.00119 -0.00013 1.96037 A19 1.87860 -0.00006 0.00064 -0.00058 0.00006 1.87866 A20 1.90416 0.00005 0.00007 0.00069 0.00076 1.90492 A21 1.97878 -0.00012 0.00061 -0.00153 -0.00092 1.97786 A22 2.00625 -0.00004 0.00257 -0.00234 0.00022 2.00647 A23 2.00708 0.00004 -0.00133 0.00202 0.00069 2.00776 A24 2.11272 0.00012 -0.00289 0.00253 -0.00036 2.11236 A25 2.10753 0.00006 0.00064 0.00007 0.00073 2.10826 A26 2.03200 -0.00008 -0.00018 -0.00108 -0.00124 2.03076 A27 2.17039 -0.00006 -0.00056 0.00028 -0.00029 2.17011 A28 1.94718 0.00014 0.00116 0.00029 0.00143 1.94862 A29 2.07219 -0.00007 0.00043 -0.00048 -0.00005 2.07214 A30 2.09187 -0.00004 -0.00114 0.00072 -0.00042 2.09145 A31 2.09768 -0.00009 -0.00097 0.00032 -0.00069 2.09698 A32 2.08171 0.00009 0.00084 -0.00010 0.00076 2.08247 A33 2.10367 0.00000 0.00013 -0.00023 -0.00008 2.10359 A34 2.10785 0.00021 -0.00110 0.00106 -0.00002 2.10783 A35 2.07481 0.00001 -0.00040 0.00009 -0.00030 2.07451 A36 2.08495 -0.00021 0.00123 -0.00098 0.00021 2.08517 A37 2.03426 0.00023 0.00257 -0.00009 0.00248 2.03674 A38 2.06433 -0.00015 -0.00114 0.00002 -0.00109 2.06323 A39 2.16987 -0.00006 -0.00169 0.00055 -0.00112 2.16876 A40 2.12757 -0.00006 -0.00363 0.00100 -0.00266 2.12490 A41 2.06410 -0.00017 -0.00146 0.00058 -0.00087 2.06323 A42 2.11445 0.00016 -0.00091 0.00012 -0.00078 2.11368 A43 2.09933 0.00001 0.00258 -0.00071 0.00185 2.10118 A44 2.19343 -0.00003 0.00037 -0.00021 0.00015 2.19358 A45 2.02765 0.00004 0.00055 0.00004 0.00060 2.02825 A46 2.13049 -0.00006 -0.00006 -0.00040 -0.00047 2.13003 A47 1.92886 0.00009 -0.00189 0.00124 -0.00065 1.92821 A48 1.94578 -0.00001 0.00004 -0.00010 -0.00008 1.94571 A49 1.99239 -0.00010 0.00116 -0.00095 0.00021 1.99260 A50 2.19612 -0.00005 -0.00021 0.00029 0.00007 2.19619 A51 2.09457 0.00015 -0.00094 0.00066 -0.00028 2.09429 A52 1.93205 -0.00018 0.00111 -0.00095 0.00015 1.93221 A53 2.10044 0.00027 -0.00100 0.00142 0.00042 2.10087 A54 2.25064 -0.00009 -0.00012 -0.00046 -0.00058 2.25006 A55 1.99702 0.00002 -0.00064 0.00035 -0.00029 1.99673 A56 2.07821 0.00001 -0.00030 0.00017 -0.00014 2.07808 A57 2.20790 -0.00003 0.00094 -0.00051 0.00043 2.20834 A58 2.11825 -0.00003 0.00079 -0.00041 0.00038 2.11863 A59 2.08808 -0.00001 -0.00028 0.00009 -0.00019 2.08789 A60 2.07685 0.00004 -0.00050 0.00032 -0.00019 2.07667 A61 2.10757 -0.00003 0.00027 -0.00015 0.00011 2.10768 A62 2.10299 -0.00004 -0.00028 -0.00013 -0.00041 2.10258 A63 2.07257 0.00007 0.00001 0.00028 0.00029 2.07286 A64 2.08826 0.00007 0.00033 0.00008 0.00041 2.08867 A65 2.09857 0.00002 0.00030 0.00006 0.00036 2.09893 A66 2.09634 -0.00009 -0.00063 -0.00014 -0.00077 2.09557 A67 2.09769 -0.00011 -0.00072 -0.00010 -0.00082 2.09688 A68 2.09232 0.00015 0.00040 0.00003 0.00043 2.09275 A69 2.09317 -0.00004 0.00032 0.00007 0.00038 2.09355 A70 2.08772 0.00010 0.00045 0.00021 0.00067 2.08839 A71 2.09638 -0.00012 -0.00056 -0.00026 -0.00082 2.09556 A72 2.09908 0.00002 0.00010 0.00005 0.00016 2.09924 A73 2.10824 -0.00008 0.00017 -0.00036 -0.00019 2.10806 A74 2.08049 -0.00003 -0.00052 0.00002 -0.00049 2.08000 A75 2.09445 0.00011 0.00035 0.00033 0.00068 2.09513 A76 3.14856 -0.00059 -0.00432 -0.00473 -0.00905 3.13951 A77 3.14159 0.00000 0.00001 -0.00001 -0.00000 3.14158 D1 0.00683 -0.00000 -0.00099 0.00120 0.00021 0.00704 D2 3.13338 -0.00002 -0.00085 0.00067 -0.00018 3.13320 D3 -0.00786 -0.00000 0.00131 -0.00156 -0.00024 -0.00810 D4 3.12413 -0.00000 -0.00037 -0.00017 -0.00054 3.12359 D5 -0.86039 -0.00001 -0.00390 0.00171 -0.00219 -0.86258 D6 1.67327 -0.00001 -0.00455 0.00072 -0.00384 1.66943 D7 2.89728 -0.00000 -0.00407 0.00090 -0.00316 2.89412 D8 -0.00708 -0.00003 -0.00089 0.00077 -0.00012 -0.00720 D9 3.13416 0.00002 -0.00039 0.00064 0.00024 3.13440 D10 0.00634 0.00001 0.00096 -0.00092 0.00004 0.00638 D11 -3.13536 0.00006 0.00142 0.00089 0.00231 -3.13305 D12 -0.00051 -0.00003 0.00019 -0.00031 -0.00012 -0.00063 D13 3.11958 0.00001 -0.00017 0.00061 0.00044 3.12002 D14 0.00481 0.00004 0.00045 -0.00031 0.00015 0.00496 D15 -3.13643 -0.00001 -0.00004 -0.00017 -0.00021 -3.13664 D16 -0.00390 0.00001 -0.00077 0.00082 0.00005 -0.00385 D17 3.13780 -0.00003 -0.00121 -0.00090 -0.00212 3.13568 D18 -3.12114 -0.00003 -0.00037 -0.00019 -0.00056 -3.12170 D19 0.02055 -0.00007 -0.00081 -0.00191 -0.00273 0.01782 D20 -0.81543 -0.00005 0.00194 -0.00200 -0.00007 -0.81550 D21 -2.96655 -0.00004 0.00312 -0.00277 0.00034 -2.96620 D22 1.24623 -0.00012 0.00384 -0.00434 -0.00050 1.24573 D23 2.29961 -0.00001 0.00150 -0.00089 0.00060 2.30021 D24 0.14849 0.00001 0.00268 -0.00166 0.00101 0.14950 D25 -1.92192 -0.00008 0.00340 -0.00323 0.00017 -1.92175 D26 -0.00376 0.00001 0.00037 -0.00049 -0.00012 -0.00387 D27 -3.13127 0.00002 0.00022 0.00002 0.00025 -3.13102 D28 -0.00257 -0.00001 0.00069 -0.00077 -0.00008 -0.00264 D29 -3.13433 -0.00003 0.00103 -0.00123 -0.00020 -3.13453 D30 1.17213 -0.00000 0.00156 -0.00209 -0.00052 1.17161 D31 -1.32034 0.00006 0.00008 0.00096 0.00103 -1.31931 D32 -2.62476 -0.00003 0.00096 -0.00052 0.00045 -2.62432 D33 -3.00267 -0.00001 0.00049 -0.00128 -0.00079 -3.00346 D34 0.78804 0.00006 -0.00100 0.00177 0.00076 0.78880 D35 -0.51639 -0.00004 -0.00011 0.00028 0.00018 -0.51621 D36 -0.90624 0.00001 0.00019 -0.00009 0.00011 -0.90613 D37 2.88447 0.00007 -0.00129 0.00297 0.00166 2.88613 D38 1.58004 -0.00002 -0.00041 0.00148 0.00108 1.58112 D39 -0.02593 0.00009 -0.00295 0.00332 0.00036 -0.02557 D40 -2.58825 0.00005 -0.00419 0.00430 0.00013 -2.58812 D41 2.45710 -0.00001 -0.00213 0.00054 -0.00161 2.45549 D42 -0.10522 -0.00005 -0.00337 0.00151 -0.00185 -0.10707 D43 0.07697 -0.00003 -0.00337 0.00278 -0.00059 0.07638 D44 2.67382 -0.00002 -0.00131 0.00217 0.00086 2.67469 D45 -2.39945 0.00005 -0.00345 0.00244 -0.00101 -2.40046 D46 0.19740 0.00005 -0.00140 0.00183 0.00044 0.19784 D47 -2.91686 0.00006 0.00280 0.00164 0.00444 -2.91242 D48 0.24206 0.00008 0.00273 0.00239 0.00511 0.24717 D49 -0.28271 0.00004 0.00337 0.00085 0.00422 -0.27849 D50 2.87620 0.00006 0.00330 0.00160 0.00489 2.88109 D51 2.26192 0.00008 0.00365 0.00194 0.00559 2.26751 D52 -0.86235 0.00011 0.00358 0.00269 0.00626 -0.85609 D53 0.08164 -0.00008 -0.00379 -0.00312 -0.00691 0.07473 D54 3.11402 -0.00007 -0.00169 -0.00318 -0.00487 3.10915 D55 -2.50474 -0.00006 -0.00461 -0.00179 -0.00640 -2.51114 D56 0.52763 -0.00005 -0.00251 -0.00185 -0.00436 0.52327 D57 1.24138 -0.00009 -0.00552 -0.00243 -0.00794 1.23343 D58 -2.00943 -0.00008 -0.00342 -0.00249 -0.00590 -2.01534 D59 -0.21975 -0.00003 -0.00153 -0.00069 -0.00222 -0.22196 D60 -2.56024 -0.00006 0.00086 -0.00162 -0.00076 -2.56100 D61 2.27486 0.00008 -0.00036 0.00029 -0.00008 2.27478 D62 -0.06563 0.00005 0.00203 -0.00063 0.00138 -0.06426 D63 3.13408 -0.00001 0.00216 -0.00223 -0.00009 3.13399 D64 -0.19825 0.00002 0.00042 -0.00119 -0.00078 -0.19904 D65 -0.02505 -0.00003 0.00224 -0.00299 -0.00076 -0.02582 D66 2.92580 0.00000 0.00050 -0.00195 -0.00146 2.92434 D67 -2.84093 0.00009 -0.00593 0.00342 -0.00254 -2.84347 D68 0.47616 0.00001 -0.00456 0.00054 -0.00403 0.47213 D69 0.48778 0.00004 -0.00414 0.00229 -0.00189 0.48589 D70 -2.47832 -0.00005 -0.00277 -0.00059 -0.00337 -2.48169 D71 -0.24789 -0.00012 0.00481 -0.00331 0.00150 -0.24639 D72 2.70642 -0.00004 0.00345 -0.00030 0.00312 2.70954 D73 2.75925 0.00009 0.00087 0.00307 0.00395 2.76320 D74 -0.26993 0.00010 -0.00125 0.00310 0.00185 -0.26808 D75 -0.06323 0.00005 0.00532 -0.00046 0.00486 -0.05837 D76 3.06251 0.00004 0.00549 -0.00104 0.00446 3.06696 D77 1.26796 -0.00004 0.00638 -0.00138 0.00500 1.27295 D78 -1.88948 -0.00005 0.00655 -0.00196 0.00459 -1.88490 D79 -2.68148 0.00003 0.00321 0.00008 0.00329 -2.67819 D80 0.44426 0.00002 0.00338 -0.00050 0.00289 0.44715 D81 0.00766 0.00001 -0.00142 0.00166 0.00024 0.00789 D82 3.13857 0.00003 -0.00180 0.00216 0.00036 3.13893 D83 -3.12327 0.00001 0.00045 0.00011 0.00056 -3.12271 D84 0.00764 0.00003 0.00007 0.00061 0.00068 0.00832 D85 -2.95749 0.00001 0.00061 -0.00001 0.00060 -2.95689 D86 0.18433 0.00002 0.00031 0.00041 0.00072 0.18506 D87 0.19523 -0.00001 0.00100 -0.00053 0.00047 0.19571 D88 -2.94613 -0.00001 0.00071 -0.00011 0.00059 -2.94553 D89 -3.13287 0.00000 -0.00010 0.00036 0.00026 -3.13261 D90 0.02041 0.00001 0.00015 0.00042 0.00057 0.02098 D91 0.00849 0.00000 0.00019 -0.00005 0.00014 0.00864 D92 -3.12141 0.00001 0.00045 0.00001 0.00045 -3.12096 D93 3.13480 -0.00000 0.00003 -0.00033 -0.00030 3.13451 D94 -0.00519 -0.00001 0.00015 -0.00069 -0.00054 -0.00573 D95 -0.00657 -0.00000 -0.00026 0.00008 -0.00018 -0.00674 D96 3.13663 -0.00001 -0.00014 -0.00028 -0.00042 3.13620 D97 -0.00473 0.00000 -0.00005 0.00007 0.00003 -0.00471 D98 -3.14024 0.00000 0.00011 -0.00003 0.00008 -3.14017 D99 3.12537 -0.00001 -0.00030 0.00002 -0.00028 3.12509 D100 -0.01014 -0.00001 -0.00014 -0.00009 -0.00023 -0.01037 D101 -0.00106 -0.00000 -0.00004 -0.00012 -0.00016 -0.00122 D102 -3.13934 -0.00000 0.00017 -0.00030 -0.00013 -3.13947 D103 3.13446 -0.00000 -0.00020 -0.00001 -0.00021 3.13425 D104 -0.00383 -0.00000 0.00001 -0.00019 -0.00017 -0.00400 D105 0.00296 0.00000 -0.00002 0.00015 0.00013 0.00309 D106 -3.14028 0.00000 0.00012 0.00005 0.00016 -3.14012 D107 3.14124 0.00001 -0.00023 0.00032 0.00009 3.14133 D108 -0.00199 0.00000 -0.00009 0.00022 0.00012 -0.00187 D109 0.00091 -0.00000 0.00017 -0.00013 0.00004 0.00095 D110 3.14089 0.00001 0.00006 0.00023 0.00029 3.14118 D111 -3.13904 -0.00000 0.00003 -0.00002 0.00001 -3.13903 D112 0.00094 0.00001 -0.00008 0.00034 0.00026 0.00120 Item Value Threshold Converged? Maximum Force 0.000992 0.000002 NO RMS Force 0.000160 0.000001 NO Maximum Displacement 0.024734 0.000006 NO RMS Displacement 0.004922 0.000004 NO Predicted change in Energy=-1.363701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.716896 5.244515 7.303177 2 9 0 -1.104868 8.020152 3.933101 3 9 0 3.907180 9.705076 3.998869 4 8 0 3.121015 5.630991 4.844823 5 1 0 3.285109 5.418999 3.904417 6 7 0 5.252180 7.465865 0.927710 7 7 0 4.352973 6.053644 2.434886 8 7 0 4.969180 7.083256 3.062127 9 7 0 2.063021 7.505999 8.466101 10 7 0 -0.529997 9.412244 15.372107 11 6 0 4.547878 6.331486 1.158170 12 6 0 5.494267 7.912196 2.150195 13 6 0 4.959488 7.166435 4.513176 14 6 0 3.560603 6.919215 5.045707 15 6 0 2.447108 8.023901 4.941934 16 6 0 1.084074 7.553420 4.611251 17 6 0 0.135093 8.434752 4.244613 18 6 0 0.376394 9.853025 4.413079 19 6 0 1.664690 10.259021 4.370169 20 6 0 2.679606 9.391754 4.460951 21 6 0 3.112278 7.540696 6.298759 22 6 0 2.331404 6.873453 7.360202 23 6 0 1.058284 5.469156 8.869771 24 6 0 1.340938 6.722535 9.337972 25 6 0 0.940003 7.284086 10.642789 26 6 0 0.400965 6.474658 11.650688 27 6 0 0.019062 7.017394 12.867196 28 6 0 0.178551 8.389125 13.094488 29 6 0 0.722243 9.207654 12.098707 30 6 0 1.098550 8.653452 10.884866 31 6 0 -0.212948 8.956203 14.353778 32 1 0 4.168042 5.692678 0.374175 33 1 0 6.031354 8.810463 2.415337 34 1 0 0.855663 6.498216 4.683744 35 1 0 -0.454429 10.482772 4.725939 36 1 0 3.752919 8.316629 6.704899 37 1 0 0.499396 4.676984 9.345951 38 1 0 0.285287 5.407703 11.495991 39 1 0 -0.395990 6.383187 13.642035 40 1 0 0.846494 10.269696 12.276558 41 1 0 1.519902 9.281598 10.109189 42 1 0 5.343679 8.141560 4.799534 43 1 0 5.611463 6.390153 4.921869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.198454 0.000000 3 F 5.967612 5.288093 0.000000 4 O 2.857344 4.939374 4.234603 0.000000 5 H 3.747173 5.102815 4.332014 0.977871 0.000000 6 N 7.620971 7.053487 4.031762 4.822074 4.113370 7 N 5.594984 5.991647 3.997215 2.739371 1.924222 8 N 5.651974 6.207288 2.979810 2.950049 2.513025 9 N 2.566419 5.554094 5.309711 4.212916 5.163142 10 N 9.355540 11.537732 12.211668 11.766540 12.728274 11 C 6.852523 6.519614 4.456587 4.014728 3.157386 12 C 6.923747 6.836592 3.025038 4.254085 3.764798 13 C 4.689593 6.151564 2.795811 2.418173 2.495529 14 C 3.361554 4.921034 2.996165 1.375904 1.905017 15 C 3.719363 3.692465 2.418167 2.487890 2.926465 16 C 3.602495 2.338631 3.602022 2.810590 3.146414 17 C 4.694094 1.344037 3.987827 4.139693 4.374140 18 C 5.602497 2.404982 3.558077 5.054198 5.327283 19 C 5.809520 3.588038 2.339548 4.874919 5.125280 20 C 5.119047 4.059823 1.348565 3.805987 4.056987 21 C 2.868518 4.859068 3.256671 2.400204 3.203802 22 C 1.741927 4.986774 4.669017 2.914503 3.868778 23 C 1.714191 5.963013 7.055842 4.525622 5.442059 24 C 2.542888 6.072760 6.632283 4.954647 5.916294 25 C 3.989539 7.052886 7.668573 6.411391 7.374533 26 C 4.705930 8.013566 9.015514 7.377686 8.332912 27 C 6.081451 9.060176 10.049295 8.712215 9.672297 28 C 6.767153 9.258203 9.917898 9.182721 10.145431 29 C 6.300232 8.451368 8.717720 8.435962 9.384486 30 C 4.983141 7.320051 7.510744 7.050372 7.998087 31 C 8.198287 10.500582 11.169621 10.610965 11.573132 32 H 7.363425 6.773970 5.413482 4.592033 3.649257 33 H 7.431117 7.338519 2.796429 4.947880 4.610992 34 H 3.029013 2.592959 4.479371 2.431018 2.770247 35 H 6.228655 2.667614 4.489664 6.028077 6.348295 36 H 3.733793 5.600791 3.045354 3.327437 4.056822 37 H 2.444857 6.561203 8.092342 5.295580 6.158010 38 H 4.433490 8.121252 9.369758 7.233896 8.162786 39 H 6.778052 9.871452 11.069908 9.504002 10.454729 40 H 7.123522 8.858981 8.843458 9.051061 9.978420 41 H 4.920422 6.828230 6.573769 6.603335 7.518964 42 H 5.273960 6.507627 2.269180 3.353393 3.528638 43 H 4.706461 6.981666 3.839951 2.604726 2.718506 6 7 8 9 10 6 N 0.000000 7 N 2.252669 0.000000 8 N 2.186828 1.353973 0.000000 9 N 8.185334 6.612774 6.150398 0.000000 10 N 15.680005 14.230083 13.682131 7.619083 0.000000 11 C 1.354979 1.321056 2.089906 7.807679 15.404930 12 C 1.323740 2.199504 1.339582 7.199244 14.606877 13 C 3.609833 2.434226 1.453463 4.912274 12.373135 14 C 4.485327 2.862421 2.438357 3.779704 11.383441 15 C 4.928877 3.714771 3.283189 3.582666 10.935226 16 C 5.563205 4.203760 4.208905 3.977493 11.038862 17 C 6.174559 5.170620 5.156861 4.732911 11.190127 18 C 6.451328 5.844804 5.530857 4.977974 11.005276 19 C 5.702836 5.353260 4.766142 4.951207 11.250614 20 C 4.776084 4.248303 3.539494 4.469617 11.373447 21 C 5.782123 4.322056 3.759404 2.408218 9.954622 22 C 7.089347 5.386796 5.047308 1.301982 8.878271 23 C 9.200649 7.252886 7.185342 2.306767 7.768587 24 C 9.304992 7.561242 7.258133 1.376728 6.866273 25 C 10.630648 8.973964 8.587259 2.459346 5.390399 26 C 11.810971 10.036266 9.746915 3.737338 4.831672 27 C 13.043695 11.337755 10.983959 4.877103 3.508753 28 C 13.214561 11.683638 11.193913 5.074752 2.595450 29 C 12.179710 10.794416 10.208296 4.229556 3.510713 30 C 10.853937 9.420851 8.868062 2.845571 4.833556 31 C 14.572167 13.089404 12.564385 6.476718 1.159951 32 H 2.150802 2.100244 3.130594 8.555613 16.150687 33 H 2.151300 3.227599 2.128332 7.352621 14.535864 34 H 5.862892 4.181649 4.460149 4.096287 11.164798 35 H 7.489571 6.926559 6.613661 5.402549 10.700123 36 H 6.028889 4.869721 4.033644 2.571908 9.729554 37 H 10.061491 8.031692 8.078091 3.349983 7.732845 38 H 11.857261 9.953238 9.791649 4.091872 5.632522 39 H 13.954500 12.176265 11.883164 5.839326 3.490887 40 H 12.492714 11.266277 10.585635 4.861846 3.494620 41 H 10.076028 8.794368 8.148086 2.479409 5.649554 42 H 3.931407 3.306426 2.068536 4.960884 12.161167 43 H 4.152053 2.807511 2.086039 5.137912 12.492319 11 12 13 14 15 11 C 0.000000 12 C 2.092466 0.000000 13 C 3.481757 2.534922 0.000000 14 C 4.053774 3.620643 1.517098 0.000000 15 C 4.646974 4.134182 2.689076 1.571932 0.000000 16 C 5.041312 5.063133 3.895922 2.593099 1.479380 17 C 5.781222 5.777578 4.995552 3.830499 2.449586 18 C 6.355860 5.922845 5.313430 4.375688 2.813049 19 C 5.835687 5.010143 4.521087 3.899377 2.436156 20 C 4.874838 3.930776 3.186319 2.689153 1.468476 21 C 5.472549 4.798173 2.596259 1.468800 1.586478 22 C 6.608456 6.182787 3.885643 2.621052 2.680474 23 C 8.508212 8.414219 6.089340 4.794553 4.887070 24 C 8.794689 8.386273 6.047281 4.836232 4.716177 25 C 10.192262 9.657121 7.330911 6.190961 5.942932 26 C 11.283188 10.875091 8.497221 7.335307 7.182913 27 C 12.573064 12.067835 9.706681 8.586491 8.349745 28 C 12.876358 12.176282 9.899053 8.853349 8.470176 29 C 11.941657 11.109604 8.925306 7.939650 7.456261 30 C 10.578185 9.806440 7.597137 6.570012 6.126449 31 C 14.271604 13.512576 11.260320 10.248375 9.824862 32 H 1.080277 3.136779 4.464267 4.867914 5.409310 33 H 3.150634 1.079650 2.872743 4.074343 4.455243 34 H 5.107829 5.471276 4.161369 2.761333 2.219702 35 H 7.415203 6.973472 6.352469 5.377888 3.809413 36 H 5.944658 4.892973 2.753616 2.177767 2.213341 37 H 9.282637 9.337786 7.031749 5.735041 5.864368 38 H 11.220232 10.988624 8.584929 7.390435 7.380626 39 H 13.427263 13.003668 10.612760 9.478334 9.298758 40 H 12.362374 11.388715 9.317567 8.418867 7.835961 41 H 9.899118 9.000912 6.900726 5.948459 5.398336 42 H 4.143574 2.663509 1.086496 2.175796 2.902455 43 H 3.911533 3.164257 1.093030 2.121620 3.561275 16 17 18 19 20 16 C 0.000000 17 C 1.346007 0.000000 18 C 2.414180 1.448484 0.000000 19 C 2.777681 2.383987 1.351437 0.000000 20 C 2.438808 2.727124 2.349436 1.338076 0.000000 21 C 2.638457 3.725921 4.048174 3.633767 2.644080 22 C 3.094337 4.119264 4.624440 4.565838 3.856001 23 C 4.741288 5.571277 6.288512 6.599769 6.119898 24 C 4.806063 5.507091 5.914802 6.106604 5.718575 25 C 6.039267 6.550463 6.762128 6.980055 6.758965 26 C 7.154302 7.665677 7.987299 8.302070 8.086654 27 C 8.341595 8.739067 8.924157 9.242061 9.131321 28 C 8.572263 8.850099 8.806191 9.045378 9.044253 29 C 7.676549 7.913843 7.720427 7.856454 7.886728 30 C 6.369342 6.713347 6.621518 6.733471 6.656689 31 C 9.928087 10.128586 9.998455 10.241841 10.316230 32 H 5.561118 6.226069 6.928047 6.564010 5.709671 33 H 5.556777 6.184926 6.087404 4.998744 3.969464 34 H 1.082073 2.112398 3.399662 3.859600 3.427677 35 H 3.310778 2.184857 1.088453 2.160394 3.329072 36 H 3.476864 4.376714 4.360490 3.685722 2.709833 37 H 5.570738 6.346431 7.151207 7.568055 7.130610 38 H 7.255468 7.859266 8.362824 8.730142 8.431917 39 H 9.225784 9.633405 9.889892 10.258459 10.139185 40 H 8.135818 8.269537 7.888530 7.948619 8.075568 41 H 5.779608 6.085071 5.837790 5.823458 5.767117 42 H 4.304137 5.246263 5.268053 4.266492 2.962247 43 H 4.684754 5.884700 6.297325 5.554235 4.221118 21 22 23 24 25 21 C 0.000000 22 C 1.477037 0.000000 23 C 3.888479 2.423155 0.000000 24 C 3.611627 2.217065 1.367502 0.000000 25 C 4.863663 3.588871 2.539990 1.476020 0.000000 26 C 6.093505 4.721642 3.029291 2.508714 1.400570 27 C 7.279161 5.974498 4.410944 3.780174 2.422239 28 C 7.450404 6.309839 5.210411 4.270840 2.794951 29 C 6.490794 5.521895 4.951295 3.765668 2.422237 30 C 5.130857 4.136614 3.768549 2.485975 1.399608 31 C 8.828597 7.727981 6.621923 5.706325 4.230451 32 H 6.295277 7.319293 9.049625 9.455305 10.881050 33 H 5.021382 6.472505 8.806558 8.618720 9.795032 34 H 2.964347 3.079293 4.315420 4.684833 6.011233 35 H 4.883746 5.265681 6.678023 6.215591 6.869144 36 H 1.085100 2.129057 4.478373 3.910482 4.948295 37 H 4.930860 3.481943 1.080112 2.211907 2.944979 38 H 6.289099 4.841464 2.738309 2.738654 2.162734 39 H 8.220187 6.865891 5.071969 4.653711 3.404698 40 H 6.950921 6.157108 5.890351 4.632722 3.404675 41 H 4.481716 3.743611 4.035339 2.678733 2.147340 42 H 2.754608 4.151977 6.486384 6.215544 7.366902 43 H 3.076606 4.115560 6.096360 6.152222 7.439797 26 27 28 29 30 26 C 0.000000 27 C 1.385750 0.000000 28 C 2.408155 1.399551 0.000000 29 C 2.788048 2.425341 1.398990 0.000000 30 C 2.412520 2.787761 2.408049 1.386419 0.000000 31 C 3.720437 2.454126 1.435500 2.454212 3.720892 32 H 11.914786 13.230437 13.601222 12.715866 11.342953 33 H 11.065667 12.190328 12.185118 11.050433 9.802557 34 H 6.981807 8.242472 8.647233 7.895603 6.569471 35 H 8.046666 8.860762 8.649661 7.574179 6.609881 36 H 6.252143 7.321448 7.321763 6.250767 4.962988 37 H 2.924574 4.255280 5.285306 5.306063 4.305756 38 H 1.084299 2.131240 3.384591 3.872186 3.401434 39 H 2.146850 1.083911 2.157241 3.407333 3.871657 40 H 3.872018 3.407486 2.156781 1.083975 2.147693 41 H 3.392220 3.871142 3.392307 2.144740 1.083411 42 H 8.610883 9.731519 9.774768 8.704720 7.437366 43 H 8.510784 9.736355 10.015195 9.129611 7.813209 31 32 33 34 35 31 C 0.000000 32 H 15.009097 0.000000 33 H 13.473638 4.166396 0.000000 34 H 10.034600 5.494827 6.105729 0.000000 35 H 9.751103 7.952993 7.085258 4.194617 0.000000 36 H 8.639590 6.865531 4.882159 3.973134 5.129351 37 H 6.625517 9.745941 9.783743 5.017967 7.480740 38 H 4.583343 11.783539 11.271838 6.922519 8.493357 39 H 2.675909 14.047893 13.162111 9.046041 9.813602 40 H 2.676289 13.177576 11.236361 8.477911 7.664832 41 H 4.596215 10.708104 8.931434 6.133831 5.858342 42 H 11.082569 5.192586 2.569966 4.780824 6.253379 43 H 11.378458 4.821977 3.509545 4.762984 7.320039 36 37 38 39 40 36 H 0.000000 37 H 5.550458 0.000000 38 H 6.590970 2.280891 0.000000 39 H 8.311167 4.708416 2.453816 0.000000 40 H 6.580666 6.323556 4.956128 4.302701 0.000000 41 H 4.184103 4.777702 4.295877 4.955041 2.475340 42 H 2.488289 7.492681 8.826315 10.687633 8.981065 43 H 3.216317 6.974288 8.517773 10.589185 9.583697 41 42 43 41 H 0.000000 42 H 6.641791 0.000000 43 H 7.211770 1.775979 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256765 0.0643825 0.0619838 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8809790231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8468261822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-99073.chk" B after Tr= 0.003374 0.000671 -0.000695 Rot= 1.000000 -0.000043 0.000078 -0.000016 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2865 1722. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3238 3113. Error on total polarization charges = 0.00986 SCF Done: E(RwB97XD) = -1754.31458474 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004561 0.000124116 0.000026295 2 9 0.000523199 0.000226819 0.000045502 3 9 0.000702614 0.000097478 -0.000094342 4 8 -0.000168575 0.000015496 0.000194682 5 1 0.000097188 0.000000095 -0.000059761 6 7 -0.000026383 -0.000093950 0.000721162 7 7 0.000115311 -0.000143494 -0.000441158 8 7 -0.000045753 0.000412146 0.000591528 9 7 0.000115864 -0.000047245 -0.000330268 10 7 0.000021830 0.000074144 -0.000033426 11 6 -0.000188221 -0.000217429 -0.000371706 12 6 0.000155681 0.000278977 -0.000664681 13 6 0.000450977 -0.000132538 -0.000104058 14 6 -0.000177699 0.000209490 0.000101808 15 6 -0.000336350 -0.000119068 0.000104571 16 6 0.000565668 -0.000057648 0.000135520 17 6 -0.001001533 -0.000079433 -0.000293904 18 6 0.000120371 -0.000098778 0.000241652 19 6 0.000261764 -0.000234451 -0.000386091 20 6 -0.000870630 0.000121283 0.000280954 21 6 0.000158083 -0.000026296 -0.000246170 22 6 0.000067332 0.000339107 0.000062809 23 6 -0.000082477 -0.000239983 0.000115584 24 6 -0.000173384 -0.000172941 0.000071382 25 6 -0.000020065 -0.000280153 -0.000014408 26 6 -0.000100493 -0.000060449 0.000222967 27 6 0.000013588 -0.000330874 -0.000183702 28 6 0.000001744 0.000309518 0.000147925 29 6 0.000132944 -0.000084664 -0.000350818 30 6 -0.000008315 0.000567121 0.000219345 31 6 -0.000010125 -0.000254711 -0.000102154 32 1 -0.000004625 -0.000016498 0.000031184 33 1 -0.000025173 -0.000025692 0.000040260 34 1 -0.000032891 0.000030743 0.000125494 35 1 -0.000074815 -0.000018095 0.000038160 36 1 0.000030749 -0.000080808 -0.000019992 37 1 -0.000024375 0.000067629 0.000100358 38 1 0.000005528 0.000020668 0.000006016 39 1 -0.000000553 -0.000026927 -0.000007486 40 1 0.000007019 0.000046081 -0.000003483 41 1 -0.000020366 -0.000032711 0.000060642 42 1 0.000043928 -0.000083299 0.000003554 43 1 -0.000203145 0.000017225 0.000018258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001533 RMS 0.000243884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695158 RMS 0.000124815 Search for a local minimum. Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.10D-05 DEPred=-1.36D-05 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.0454D-01 8.3566D-02 Trust test= 8.10D-01 RLast= 2.79D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00965 0.01087 0.01093 0.01117 Eigenvalues --- 0.01446 0.01576 0.01612 0.01647 0.01657 Eigenvalues --- 0.01785 0.01791 0.01844 0.01998 0.02085 Eigenvalues --- 0.02102 0.02104 0.02123 0.02153 0.02158 Eigenvalues --- 0.02187 0.02187 0.02212 0.02214 0.02217 Eigenvalues --- 0.02247 0.02368 0.02382 0.02462 0.02501 Eigenvalues --- 0.02523 0.02546 0.02566 0.02725 0.02925 Eigenvalues --- 0.03556 0.04613 0.05143 0.05628 0.06105 Eigenvalues --- 0.06576 0.09160 0.09215 0.10750 0.12474 Eigenvalues --- 0.12856 0.15703 0.15833 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16126 Eigenvalues --- 0.16369 0.17520 0.17937 0.20470 0.20921 Eigenvalues --- 0.21877 0.22304 0.22926 0.23219 0.23294 Eigenvalues --- 0.23775 0.24073 0.24257 0.24529 0.24664 Eigenvalues --- 0.24884 0.24976 0.24999 0.25541 0.26170 Eigenvalues --- 0.28865 0.29852 0.30525 0.30806 0.32159 Eigenvalues --- 0.32871 0.33304 0.33731 0.34614 0.34946 Eigenvalues --- 0.34991 0.35114 0.35207 0.35322 0.35391 Eigenvalues --- 0.35409 0.35438 0.35442 0.35691 0.35759 Eigenvalues --- 0.35911 0.35928 0.36119 0.37957 0.40362 Eigenvalues --- 0.41168 0.41950 0.42531 0.45725 0.46161 Eigenvalues --- 0.46771 0.46855 0.47963 0.49043 0.49106 Eigenvalues --- 0.49967 0.50463 0.51357 0.52483 0.54016 Eigenvalues --- 0.54643 0.56674 0.57029 0.57889 0.61524 Eigenvalues --- 0.63594 0.64708 1.28381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.41073726D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26556 0.03693 -0.10538 -0.35352 -0.01938 RFO-DIIS coefs: 0.05236 0.12343 Iteration 1 RMS(Cart)= 0.00362931 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00000831 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 3.29177 0.00008 -0.00028 0.00025 -0.00003 3.29174 R2 3.23935 0.00003 0.00069 -0.00042 0.00027 3.23962 R3 2.53986 -0.00056 -0.00114 0.00024 -0.00089 2.53897 R4 2.54842 0.00070 0.00140 -0.00018 0.00122 2.54964 R5 1.84791 0.00007 0.00192 -0.00124 0.00068 1.84859 R6 2.60008 -0.00001 -0.00054 0.00018 -0.00036 2.59973 R7 2.56054 -0.00002 -0.00113 0.00071 -0.00042 2.56012 R8 2.50151 -0.00028 -0.00162 0.00078 -0.00084 2.50067 R9 2.55864 0.00048 0.00024 0.00034 0.00058 2.55922 R10 2.49643 -0.00009 0.00039 -0.00034 0.00005 2.49648 R11 2.53144 0.00028 0.00121 -0.00050 0.00072 2.53216 R12 2.74665 0.00008 -0.00091 0.00069 -0.00022 2.74642 R13 2.46039 -0.00020 -0.00065 0.00025 -0.00039 2.46000 R14 2.60164 0.00035 -0.00100 0.00107 0.00008 2.60172 R15 2.19199 -0.00001 -0.00041 0.00027 -0.00014 2.19185 R16 2.04143 -0.00001 0.00030 -0.00023 0.00007 2.04150 R17 2.04024 -0.00003 0.00041 -0.00033 0.00008 2.04032 R18 2.86690 0.00031 0.00004 0.00053 0.00058 2.86748 R19 2.05318 -0.00006 0.00037 -0.00032 0.00005 2.05322 R20 2.06553 -0.00013 0.00111 -0.00098 0.00013 2.06566 R21 2.97052 -0.00005 0.00090 -0.00022 0.00068 2.97120 R22 2.77563 -0.00015 0.00029 -0.00075 -0.00045 2.77518 R23 2.79562 -0.00021 -0.00006 -0.00061 -0.00067 2.79495 R24 2.77502 -0.00004 0.00036 -0.00064 -0.00029 2.77473 R25 2.99801 -0.00009 0.00095 -0.00026 0.00069 2.99870 R26 2.54358 0.00033 0.00026 0.00024 0.00051 2.54409 R27 2.04482 -0.00002 0.00020 -0.00017 0.00003 2.04485 R28 2.73724 -0.00005 -0.00083 0.00007 -0.00075 2.73649 R29 2.55385 0.00010 -0.00010 0.00053 0.00043 2.55428 R30 2.05688 0.00006 0.00043 -0.00015 0.00028 2.05716 R31 2.52860 -0.00029 -0.00023 0.00024 -0.00000 2.52860 R32 2.79120 0.00003 -0.00018 0.00016 -0.00002 2.79118 R33 2.05054 -0.00005 0.00058 -0.00048 0.00010 2.05064 R34 2.58420 -0.00007 0.00006 -0.00009 -0.00003 2.58417 R35 2.04111 0.00001 0.00041 -0.00026 0.00015 2.04126 R36 2.78927 -0.00006 -0.00018 0.00002 -0.00015 2.78912 R37 2.64669 0.00007 -0.00067 0.00054 -0.00013 2.64656 R38 2.64488 0.00037 -0.00074 0.00099 0.00025 2.64513 R39 2.61869 -0.00028 0.00024 -0.00052 -0.00028 2.61841 R40 2.04903 -0.00002 0.00073 -0.00052 0.00020 2.04923 R41 2.64477 0.00025 -0.00061 0.00075 0.00014 2.64490 R42 2.04829 0.00001 0.00048 -0.00030 0.00018 2.04847 R43 2.64371 0.00014 -0.00047 0.00049 0.00002 2.64373 R44 2.71270 -0.00019 0.00074 -0.00078 -0.00004 2.71266 R45 2.61995 -0.00034 0.00035 -0.00066 -0.00031 2.61964 R46 2.04842 0.00005 0.00042 -0.00020 0.00022 2.04863 R47 2.04735 -0.00007 0.00043 -0.00041 0.00002 2.04737 A1 1.55387 0.00021 -0.00116 0.00128 0.00012 1.55399 A2 1.86478 -0.00008 0.00055 -0.00104 -0.00049 1.86430 A3 1.79288 0.00045 -0.00006 0.00090 0.00085 1.79373 A4 1.79326 0.00021 -0.00038 0.00075 0.00037 1.79362 A5 1.91090 -0.00025 -0.00084 0.00028 -0.00056 1.91034 A6 2.09783 0.00013 -0.00001 -0.00004 -0.00005 2.09779 A7 2.27421 0.00012 0.00086 -0.00021 0.00065 2.27486 A8 1.94933 0.00004 0.00032 -0.00012 0.00019 1.94952 A9 2.00109 -0.00030 0.00064 -0.00117 -0.00053 2.00057 A10 2.15843 0.00018 -0.00085 0.00107 0.00022 2.15865 A11 2.12367 0.00011 0.00021 0.00010 0.00030 2.12397 A12 1.92661 -0.00011 0.00064 -0.00077 -0.00013 1.92648 A13 2.21218 0.00011 -0.00121 0.00112 -0.00009 2.21208 A14 2.14439 0.00001 0.00056 -0.00034 0.00022 2.14462 A15 1.92544 0.00015 0.00027 -0.00003 0.00023 1.92568 A16 1.88823 -0.00010 -0.00055 0.00055 -0.00001 1.88822 A17 1.90569 0.00007 -0.00076 0.00079 0.00004 1.90572 A18 1.96037 -0.00002 -0.00069 0.00060 -0.00009 1.96028 A19 1.87866 -0.00014 0.00053 -0.00114 -0.00061 1.87805 A20 1.90492 0.00004 0.00120 -0.00076 0.00044 1.90537 A21 1.97786 0.00005 -0.00163 0.00100 -0.00060 1.97726 A22 2.00647 -0.00015 0.00182 -0.00167 0.00015 2.00662 A23 2.00776 -0.00009 0.00003 -0.00016 -0.00013 2.00763 A24 2.11236 0.00012 0.00017 0.00009 0.00026 2.11262 A25 2.10826 0.00004 0.00049 0.00005 0.00055 2.10881 A26 2.03076 -0.00001 -0.00133 0.00024 -0.00109 2.02967 A27 2.17011 -0.00004 0.00009 -0.00066 -0.00057 2.16954 A28 1.94862 0.00005 0.00135 -0.00017 0.00117 1.94979 A29 2.07214 -0.00005 0.00020 -0.00017 0.00003 2.07218 A30 2.09145 0.00004 -0.00105 0.00103 -0.00002 2.09143 A31 2.09698 0.00006 -0.00078 0.00065 -0.00013 2.09685 A32 2.08247 -0.00003 0.00103 -0.00070 0.00033 2.08280 A33 2.10359 -0.00003 -0.00026 0.00006 -0.00021 2.10338 A34 2.10783 0.00018 -0.00009 0.00045 0.00035 2.10819 A35 2.07451 0.00004 -0.00038 0.00029 -0.00009 2.07442 A36 2.08517 -0.00022 0.00014 -0.00042 -0.00028 2.08488 A37 2.03674 0.00006 0.00214 -0.00055 0.00161 2.03835 A38 2.06323 -0.00008 -0.00107 0.00018 -0.00086 2.06237 A39 2.16876 0.00003 -0.00136 0.00078 -0.00054 2.16821 A40 2.12490 0.00002 -0.00151 0.00013 -0.00141 2.12349 A41 2.06323 -0.00016 -0.00045 -0.00047 -0.00091 2.06232 A42 2.11368 0.00013 -0.00051 0.00023 -0.00026 2.11342 A43 2.10118 0.00002 0.00099 0.00029 0.00129 2.10247 A44 2.19358 -0.00005 0.00031 -0.00065 -0.00035 2.19323 A45 2.02825 -0.00002 0.00139 -0.00120 0.00020 2.02845 A46 2.13003 -0.00013 0.00024 -0.00066 -0.00043 2.12960 A47 1.92821 0.00010 -0.00109 0.00115 0.00004 1.92825 A48 1.94571 0.00006 -0.00084 0.00107 0.00024 1.94594 A49 1.99260 -0.00015 0.00082 -0.00092 -0.00010 1.99250 A50 2.19619 -0.00013 0.00023 -0.00051 -0.00028 2.19592 A51 2.09429 0.00028 -0.00104 0.00141 0.00037 2.09466 A52 1.93221 -0.00021 0.00087 -0.00111 -0.00024 1.93197 A53 2.10087 0.00023 0.00022 0.00057 0.00079 2.10166 A54 2.25006 -0.00002 -0.00111 0.00054 -0.00056 2.24950 A55 1.99673 0.00010 -0.00083 0.00087 0.00004 1.99676 A56 2.07808 0.00006 -0.00044 0.00044 -0.00000 2.07807 A57 2.20834 -0.00016 0.00127 -0.00130 -0.00002 2.20831 A58 2.11863 -0.00015 0.00108 -0.00110 -0.00002 2.11860 A59 2.08789 0.00004 -0.00045 0.00039 -0.00005 2.08784 A60 2.07667 0.00010 -0.00063 0.00070 0.00007 2.07674 A61 2.10768 -0.00005 0.00040 -0.00041 -0.00001 2.10768 A62 2.10258 0.00002 -0.00085 0.00064 -0.00020 2.10238 A63 2.07286 0.00002 0.00044 -0.00023 0.00021 2.07307 A64 2.08867 -0.00004 0.00083 -0.00066 0.00017 2.08884 A65 2.09893 -0.00000 0.00078 -0.00057 0.00020 2.09913 A66 2.09557 0.00005 -0.00161 0.00124 -0.00037 2.09520 A67 2.09688 0.00009 -0.00176 0.00141 -0.00034 2.09653 A68 2.09275 -0.00011 0.00070 -0.00064 0.00006 2.09281 A69 2.09355 0.00001 0.00106 -0.00078 0.00028 2.09384 A70 2.08839 -0.00003 0.00138 -0.00101 0.00037 2.08876 A71 2.09556 0.00003 -0.00169 0.00123 -0.00046 2.09510 A72 2.09924 0.00000 0.00031 -0.00022 0.00009 2.09933 A73 2.10806 -0.00008 -0.00023 -0.00004 -0.00026 2.10780 A74 2.08000 0.00005 -0.00116 0.00095 -0.00022 2.07978 A75 2.09513 0.00003 0.00139 -0.00091 0.00048 2.09561 A76 3.13951 0.00019 -0.00097 0.00145 0.00048 3.13999 A77 3.14158 -0.00000 0.00002 -0.00028 -0.00025 3.14133 D1 0.00704 -0.00002 -0.00128 -0.00000 -0.00128 0.00575 D2 3.13320 -0.00003 -0.00032 -0.00125 -0.00158 3.13162 D3 -0.00810 0.00002 0.00129 0.00000 0.00129 -0.00681 D4 3.12359 0.00001 -0.00061 0.00086 0.00025 3.12384 D5 -0.86258 0.00001 -0.00267 0.00167 -0.00100 -0.86358 D6 1.66943 0.00009 -0.00208 0.00090 -0.00119 1.66824 D7 2.89412 0.00002 -0.00135 0.00040 -0.00094 2.89318 D8 -0.00720 -0.00003 -0.00002 -0.00093 -0.00096 -0.00815 D9 3.13440 0.00001 0.00017 0.00027 0.00044 3.13484 D10 0.00638 0.00001 -0.00012 0.00023 0.00011 0.00649 D11 -3.13305 0.00000 0.00418 -0.00279 0.00138 -3.13167 D12 -0.00063 -0.00003 -0.00021 -0.00101 -0.00122 -0.00185 D13 3.12002 0.00001 0.00009 0.00051 0.00060 3.12062 D14 0.00496 0.00003 0.00014 0.00122 0.00136 0.00632 D15 -3.13664 -0.00000 -0.00004 0.00004 -0.00000 -3.13664 D16 -0.00385 0.00001 0.00022 0.00051 0.00072 -0.00312 D17 3.13568 0.00002 -0.00388 0.00339 -0.00049 3.13519 D18 -3.12170 -0.00003 -0.00012 -0.00121 -0.00133 -3.12303 D19 0.01782 -0.00003 -0.00421 0.00167 -0.00254 0.01528 D20 -0.81550 -0.00006 -0.00110 -0.00217 -0.00327 -0.81876 D21 -2.96620 -0.00007 -0.00005 -0.00325 -0.00330 -2.96951 D22 1.24573 -0.00010 -0.00075 -0.00310 -0.00385 1.24188 D23 2.30021 -0.00002 -0.00075 -0.00029 -0.00103 2.29917 D24 0.14950 -0.00003 0.00030 -0.00137 -0.00107 0.14843 D25 -1.92175 -0.00005 -0.00039 -0.00122 -0.00162 -1.92337 D26 -0.00387 0.00002 0.00088 0.00001 0.00089 -0.00298 D27 -3.13102 0.00003 -0.00003 0.00120 0.00117 -3.12985 D28 -0.00264 -0.00000 0.00016 -0.00001 0.00014 -0.00250 D29 -3.13453 -0.00003 0.00002 -0.00083 -0.00081 -3.13534 D30 1.17161 0.00010 0.00288 -0.00086 0.00202 1.17364 D31 -1.31931 0.00012 0.00168 0.00062 0.00230 -1.31701 D32 -2.62432 0.00005 0.00122 0.00044 0.00166 -2.62266 D33 -3.00346 0.00007 0.00190 0.00022 0.00212 -3.00134 D34 0.78880 0.00009 0.00069 0.00170 0.00239 0.79119 D35 -0.51621 0.00001 0.00024 0.00152 0.00176 -0.51445 D36 -0.90613 0.00001 0.00332 -0.00111 0.00222 -0.90392 D37 2.88613 0.00003 0.00212 0.00037 0.00249 2.88862 D38 1.58112 -0.00005 0.00166 0.00019 0.00185 1.58297 D39 -0.02557 0.00001 -0.00160 0.00091 -0.00068 -0.02625 D40 -2.58812 0.00000 -0.00220 0.00210 -0.00009 -2.58821 D41 2.45549 0.00006 -0.00154 0.00034 -0.00121 2.45428 D42 -0.10707 0.00005 -0.00214 0.00153 -0.00062 -0.10769 D43 0.07638 -0.00000 -0.00190 0.00128 -0.00062 0.07576 D44 2.67469 -0.00000 -0.00023 -0.00011 -0.00034 2.67434 D45 -2.40046 0.00001 0.00036 -0.00045 -0.00009 -2.40055 D46 0.19784 0.00001 0.00202 -0.00184 0.00019 0.19803 D47 -2.91242 0.00004 0.00366 0.00124 0.00488 -2.90753 D48 0.24717 0.00005 0.00453 0.00096 0.00549 0.25266 D49 -0.27849 0.00002 0.00391 0.00001 0.00391 -0.27458 D50 2.88109 0.00003 0.00478 -0.00027 0.00451 2.88561 D51 2.26751 0.00009 0.00433 0.00143 0.00575 2.27327 D52 -0.85609 0.00011 0.00520 0.00115 0.00636 -0.84973 D53 0.07473 -0.00006 -0.00490 -0.00247 -0.00737 0.06736 D54 3.10915 -0.00005 -0.00404 -0.00203 -0.00609 3.10305 D55 -2.51114 -0.00005 -0.00473 -0.00145 -0.00618 -2.51733 D56 0.52327 -0.00005 -0.00388 -0.00101 -0.00491 0.51836 D57 1.23343 -0.00009 -0.00565 -0.00243 -0.00808 1.22535 D58 -2.01534 -0.00009 -0.00480 -0.00199 -0.00680 -2.02214 D59 -0.22196 0.00001 -0.00223 0.00088 -0.00136 -0.22332 D60 -2.56100 -0.00005 0.00022 -0.00154 -0.00132 -2.56232 D61 2.27478 0.00009 -0.00091 0.00197 0.00105 2.27583 D62 -0.06426 0.00003 0.00154 -0.00045 0.00109 -0.06317 D63 3.13399 -0.00003 0.00124 -0.00210 -0.00085 3.13314 D64 -0.19904 0.00001 -0.00083 -0.00019 -0.00101 -0.20004 D65 -0.02582 -0.00004 0.00037 -0.00183 -0.00146 -0.02727 D66 2.92434 -0.00001 -0.00170 0.00009 -0.00162 2.92273 D67 -2.84347 0.00008 -0.00383 0.00299 -0.00082 -2.84429 D68 0.47213 0.00001 -0.00241 0.00044 -0.00196 0.47017 D69 0.48589 0.00003 -0.00183 0.00109 -0.00072 0.48517 D70 -2.48169 -0.00004 -0.00041 -0.00146 -0.00185 -2.48354 D71 -0.24639 -0.00014 0.00173 -0.00228 -0.00053 -0.24692 D72 2.70954 -0.00007 0.00027 0.00037 0.00066 2.71021 D73 2.76320 0.00009 0.00219 0.00257 0.00476 2.76796 D74 -0.26808 0.00010 0.00133 0.00217 0.00349 -0.26459 D75 -0.05837 0.00002 0.00368 -0.00112 0.00256 -0.05581 D76 3.06696 0.00001 0.00471 -0.00246 0.00225 3.06921 D77 1.27295 -0.00005 0.00408 -0.00167 0.00241 1.27536 D78 -1.88490 -0.00006 0.00511 -0.00301 0.00210 -1.88280 D79 -2.67819 0.00003 0.00151 0.00078 0.00229 -2.67590 D80 0.44715 0.00002 0.00253 -0.00056 0.00198 0.44913 D81 0.00789 -0.00001 -0.00111 0.00000 -0.00111 0.00679 D82 3.13893 0.00001 -0.00097 0.00091 -0.00007 3.13886 D83 -3.12271 -0.00000 0.00098 -0.00095 0.00004 -3.12267 D84 0.00832 0.00002 0.00112 -0.00004 0.00108 0.00940 D85 -2.95689 0.00002 0.00069 0.00036 0.00105 -2.95584 D86 0.18506 0.00002 0.00082 0.00026 0.00108 0.18614 D87 0.19571 -0.00001 0.00055 -0.00059 -0.00004 0.19567 D88 -2.94553 -0.00001 0.00068 -0.00068 -0.00000 -2.94554 D89 -3.13261 0.00000 0.00041 -0.00024 0.00017 -3.13244 D90 0.02098 0.00000 0.00097 -0.00058 0.00039 0.02137 D91 0.00864 0.00000 0.00028 -0.00015 0.00013 0.00877 D92 -3.12096 0.00000 0.00084 -0.00049 0.00035 -3.12060 D93 3.13451 0.00000 -0.00048 0.00034 -0.00015 3.13436 D94 -0.00573 -0.00000 -0.00077 0.00037 -0.00040 -0.00614 D95 -0.00674 0.00000 -0.00036 0.00025 -0.00011 -0.00686 D96 3.13620 -0.00000 -0.00065 0.00028 -0.00037 3.13583 D97 -0.00471 -0.00000 0.00002 -0.00003 -0.00001 -0.00472 D98 -3.14017 -0.00000 0.00014 -0.00012 0.00003 -3.14014 D99 3.12509 -0.00000 -0.00054 0.00031 -0.00023 3.12486 D100 -0.01037 -0.00000 -0.00042 0.00022 -0.00019 -0.01056 D101 -0.00122 -0.00000 -0.00025 0.00012 -0.00014 -0.00136 D102 -3.13947 -0.00000 -0.00011 -0.00005 -0.00017 -3.13964 D103 3.13425 -0.00000 -0.00037 0.00020 -0.00017 3.13408 D104 -0.00400 -0.00000 -0.00023 0.00003 -0.00020 -0.00420 D105 0.00309 0.00000 0.00018 -0.00002 0.00016 0.00324 D106 -3.14012 0.00000 0.00027 -0.00015 0.00011 -3.14000 D107 3.14133 0.00001 0.00004 0.00015 0.00019 3.14152 D108 -0.00187 0.00000 0.00012 0.00002 0.00014 -0.00173 D109 0.00095 -0.00000 0.00013 -0.00017 -0.00003 0.00092 D110 3.14118 0.00000 0.00042 -0.00020 0.00023 3.14141 D111 -3.13903 -0.00000 0.00005 -0.00003 0.00001 -3.13901 D112 0.00120 0.00001 0.00034 -0.00007 0.00027 0.00147 Item Value Threshold Converged? Maximum Force 0.000695 0.000002 NO RMS Force 0.000125 0.000001 NO Maximum Displacement 0.026405 0.000006 NO RMS Displacement 0.003629 0.000004 NO Predicted change in Energy=-8.749967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.718795 5.244128 7.304698 2 9 0 -1.102340 8.021319 3.928094 3 9 0 3.912823 9.705183 4.007907 4 8 0 3.119298 5.631291 4.846329 5 1 0 3.281956 5.419807 3.905185 6 7 0 5.249185 7.467454 0.927683 7 7 0 4.351332 6.053833 2.433541 8 7 0 4.967132 7.083458 3.061822 9 7 0 2.062196 7.506222 8.466680 10 7 0 -0.532035 9.412031 15.372243 11 6 0 4.544814 6.333128 1.156898 12 6 0 5.491969 7.913079 2.149808 13 6 0 4.959006 7.164280 4.512896 14 6 0 3.559978 6.919004 5.046814 15 6 0 2.447229 8.024999 4.943531 16 6 0 1.084609 7.554494 4.612772 17 6 0 0.136981 8.435435 4.240752 18 6 0 0.379338 9.853641 4.404813 19 6 0 1.667800 10.260141 4.364580 20 6 0 2.681576 9.392300 4.462339 21 6 0 3.113063 7.540603 6.300032 22 6 0 2.331841 6.873616 7.361367 23 6 0 1.060755 5.467993 8.871801 24 6 0 1.341203 6.722210 9.339027 25 6 0 0.940085 7.283685 10.643728 26 6 0 0.403412 6.473780 11.652410 27 6 0 0.021134 7.016416 12.868675 28 6 0 0.177766 8.388670 13.095233 29 6 0 0.719300 9.207508 12.098513 30 6 0 1.096061 8.653652 10.884841 31 6 0 -0.214405 8.955596 14.354359 32 1 0 4.164994 5.694905 0.372366 33 1 0 6.028401 8.811799 2.414911 34 1 0 0.854587 6.499952 4.689894 35 1 0 -0.452627 10.484946 4.711967 36 1 0 3.754609 8.315881 6.706135 37 1 0 0.502922 4.675591 9.349014 38 1 0 0.290179 5.406368 11.498309 39 1 0 -0.392131 6.381936 13.644376 40 1 0 0.841395 10.269983 12.275965 41 1 0 1.515956 9.281909 10.108446 42 1 0 5.345482 8.138169 4.800475 43 1 0 5.609373 6.385598 4.919772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.203177 0.000000 3 F 5.965199 5.290901 0.000000 4 O 2.855675 4.937369 4.234292 0.000000 5 H 3.745801 5.098082 4.332781 0.978231 0.000000 6 N 7.620574 7.046354 4.034981 4.823246 4.114409 7 N 5.595895 5.987255 4.000409 2.741897 1.926471 8 N 5.651267 6.202298 2.979947 2.950889 2.513725 9 N 2.566163 5.556831 5.304801 4.211860 5.162187 10 N 9.355369 11.542438 12.206181 11.765249 12.727050 11 C 6.853302 6.513054 4.460764 4.017036 3.159438 12 C 6.923368 6.830735 3.026197 4.255273 3.765888 13 C 4.688295 6.149507 2.793869 2.417801 2.494994 14 C 3.360536 4.919740 2.994432 1.375716 1.904784 15 C 3.720076 3.691960 2.417929 2.488164 2.926081 16 C 3.603671 2.338687 3.604181 2.809486 3.144185 17 C 4.698334 1.343564 3.990421 4.138135 4.370067 18 C 5.608127 2.404171 3.558805 5.052777 5.322941 19 C 5.814403 3.588387 2.339941 4.874954 5.123024 20 C 5.119891 4.059929 1.349213 3.805816 4.056054 21 C 2.868298 4.860741 3.252516 2.399742 3.203372 22 C 1.741914 4.989808 4.665081 2.913567 3.868006 23 C 1.714335 5.969816 7.053052 4.524234 5.440894 24 C 2.542793 6.077564 6.628137 4.953388 5.915185 25 C 3.989399 7.057999 7.663873 6.410086 7.373355 26 C 4.705835 8.020426 9.010903 7.376216 8.331649 27 C 6.081192 9.066754 10.044299 8.710639 9.670898 28 C 6.767068 9.263371 9.912787 9.181512 10.144314 29 C 6.299844 8.454654 8.712301 8.434660 9.383203 30 C 4.982979 7.323192 7.505471 7.049239 7.996967 31 C 8.198169 10.505632 11.164451 10.609769 11.572017 32 H 7.365074 6.767586 5.418770 4.594984 3.651883 33 H 7.430410 7.332261 2.794895 4.948768 4.611885 34 H 3.026739 2.593156 4.482346 2.430630 2.770308 35 H 6.237267 2.665716 4.490088 6.027824 6.344575 36 H 3.733427 5.603056 3.039018 3.327088 4.056595 37 H 2.445569 6.569409 8.090219 5.294615 6.157285 38 H 4.433242 8.129282 9.365334 7.232104 8.161276 39 H 6.778062 9.879175 11.065177 9.502590 10.453537 40 H 7.123380 8.861239 8.838182 9.050182 9.977500 41 H 4.919941 6.829445 6.568160 6.602090 7.517648 42 H 5.272520 6.507620 2.266321 3.352974 3.528338 43 H 4.703980 6.978976 3.837893 2.602854 2.716433 6 7 8 9 10 6 N 0.000000 7 N 2.252126 0.000000 8 N 2.186677 1.354281 0.000000 9 N 8.185040 6.614253 6.150599 0.000000 10 N 15.679579 14.231472 13.682454 7.618986 0.000000 11 C 1.354759 1.321082 2.090475 7.808486 15.405521 12 C 1.323297 2.199626 1.339961 7.199427 14.607131 13 C 3.609690 2.434353 1.453345 4.913333 12.374545 14 C 4.485695 2.864255 2.438713 3.779373 11.383068 15 C 4.928371 3.716335 3.282870 3.581893 10.934254 16 C 5.561578 4.203868 4.207292 3.976256 11.037672 17 C 6.168310 5.167087 5.152482 4.735859 11.194259 18 C 6.442029 5.839622 5.524979 4.984090 11.014089 19 C 5.695409 5.350073 4.761731 4.956495 11.257318 20 C 4.774038 4.248467 3.537791 4.469415 11.373377 21 C 5.781911 4.323604 3.759329 2.408291 9.954597 22 C 7.089135 5.388308 5.047265 1.301774 8.878033 23 C 9.200533 7.254123 7.185079 2.306813 7.768408 24 C 9.304752 7.562628 7.258179 1.376770 6.866139 25 C 10.630317 8.975317 8.587345 2.459308 5.390348 26 C 11.810533 10.037429 9.746664 3.737162 4.831722 27 C 13.043130 11.338836 10.983704 4.876824 3.508963 28 C 13.214280 11.685110 11.194236 5.074770 2.595354 29 C 12.179289 10.795786 10.208694 4.229415 3.510695 30 C 10.853594 9.422331 8.868501 2.845613 4.833489 31 C 14.571925 13.090916 12.564816 6.476755 1.159875 32 H 2.150762 2.100474 3.131243 8.556901 16.151639 33 H 2.150881 3.227892 2.128837 7.352497 14.535888 34 H 5.865389 4.185377 4.461404 4.090845 11.158652 35 H 7.479086 6.921271 6.608092 5.412485 10.714427 36 H 6.028606 4.871139 4.033620 2.572805 9.730277 37 H 10.061825 8.033279 8.078104 3.349973 7.732031 38 H 11.856557 9.954003 9.790854 4.091479 5.632828 39 H 13.954106 12.177475 11.882940 5.839202 3.490928 40 H 12.492649 11.268047 10.586599 4.862035 3.494185 41 H 10.075498 8.795681 8.148540 2.479282 5.649669 42 H 3.931621 3.306836 2.068447 4.961893 12.162657 43 H 4.151737 2.806079 2.086015 5.139924 12.495213 11 12 13 14 15 11 C 0.000000 12 C 2.092658 0.000000 13 C 3.482110 2.535534 0.000000 14 C 4.055194 3.621246 1.517403 0.000000 15 C 4.647674 4.133746 2.689853 1.572292 0.000000 16 C 5.040617 5.061580 3.895279 2.592236 1.479023 17 C 5.775711 5.772417 4.994179 3.829649 2.449409 18 C 6.347768 5.915220 5.312035 4.375012 2.812530 19 C 5.829911 5.003817 4.520884 3.899869 2.436915 20 C 4.874026 3.928639 3.186428 2.688940 1.468325 21 C 5.473549 4.798155 2.596726 1.468562 1.586842 22 C 6.609449 6.182819 3.885908 2.620599 2.680472 23 C 8.509222 8.414232 6.088827 4.793962 4.887934 24 C 8.795553 8.386411 6.047766 4.835781 4.716030 25 C 10.193016 9.657249 7.331650 6.190499 5.942498 26 C 11.283917 10.874946 8.497229 7.334578 7.182794 27 C 12.573635 12.067649 9.706879 8.585710 8.349317 28 C 12.877119 12.176587 9.900298 8.853040 8.469532 29 C 11.942176 11.109935 8.927009 7.939342 7.455055 30 C 10.578828 9.806796 7.598833 6.569813 6.125359 31 C 14.272368 13.512979 11.261767 10.248125 9.824153 32 H 1.080316 3.136950 4.464695 4.869797 5.410693 33 H 3.150783 1.079693 2.873928 4.074641 4.453960 34 H 5.111524 5.473051 4.161601 2.760822 2.219597 35 H 7.406114 6.965442 6.352340 5.378574 3.809741 36 H 5.945567 4.892932 2.754461 2.177727 2.213736 37 H 9.284131 9.338120 7.031237 5.734754 5.865760 38 H 11.220765 10.988024 8.583950 7.389278 7.380732 39 H 13.428065 13.003543 10.612760 9.477641 9.298727 40 H 12.363163 11.389552 9.320159 8.419049 7.834747 41 H 9.899470 9.001239 6.902835 5.948232 5.396614 42 H 4.144260 2.664237 1.086520 2.176022 2.903987 43 H 3.910915 3.165388 1.093101 2.121482 3.561931 16 17 18 19 20 16 C 0.000000 17 C 1.346275 0.000000 18 C 2.413863 1.448089 0.000000 19 C 2.778892 2.385014 1.351664 0.000000 20 C 2.439357 2.727573 2.348711 1.338075 0.000000 21 C 2.638496 3.728059 4.051574 3.637395 2.644254 22 C 3.094181 4.122491 4.629691 4.570584 3.856223 23 C 4.742719 5.577248 6.297002 6.606681 6.121324 24 C 4.805832 5.511597 5.922627 6.112998 5.719097 25 C 6.038763 6.555121 6.770759 6.986885 6.759336 26 C 7.154613 7.671490 7.996982 8.309493 8.087331 27 C 8.341490 8.744604 8.933931 9.249481 9.131773 28 C 8.571485 8.854698 8.815337 9.052453 9.044512 29 C 7.674779 7.917045 7.728265 7.862659 7.886433 30 C 6.367663 6.716500 6.629060 6.739547 6.656425 31 C 9.927187 10.133069 10.007621 10.248913 10.316466 32 H 5.561285 6.220917 6.920037 6.558592 5.709566 33 H 5.554501 6.179334 6.079232 4.991367 3.966129 34 H 1.082089 2.112530 3.399171 3.860851 3.428607 35 H 3.310662 2.184073 1.088602 2.160423 3.328575 36 H 3.477180 4.379457 4.365003 3.690230 2.710111 37 H 5.573009 6.353320 7.160489 7.575534 7.132564 38 H 7.256458 7.865803 8.372806 8.737679 8.432752 39 H 9.226349 9.639760 9.900375 10.266372 10.140008 40 H 8.133730 8.272026 7.895687 7.954436 8.075231 41 H 5.776890 6.086701 5.843818 5.828550 5.766228 42 H 4.304759 5.246917 5.268964 4.268268 2.963710 43 H 4.683381 5.883025 6.296489 5.554847 4.221552 21 22 23 24 25 21 C 0.000000 22 C 1.477029 0.000000 23 C 3.888661 2.423395 0.000000 24 C 3.611751 2.217075 1.367484 0.000000 25 C 4.863696 3.588737 2.539886 1.475939 0.000000 26 C 6.093298 4.721415 3.029108 2.508568 1.400501 27 C 7.278865 5.974127 4.410604 3.779889 2.422043 28 C 7.450499 6.309726 5.210317 4.270803 2.794995 29 C 6.490844 5.521584 4.950983 3.765399 2.422032 30 C 5.131047 4.136490 3.768554 2.485982 1.399741 31 C 8.828727 7.727868 6.621771 5.706267 4.230475 32 H 6.296855 7.320926 9.051420 9.456752 10.882332 33 H 5.020886 6.472136 8.806246 8.618560 9.794872 34 H 2.962467 3.075496 4.312284 4.679811 6.005804 35 H 4.889299 5.273925 6.690618 6.227816 6.882842 36 H 1.085153 2.129256 4.478552 3.911066 4.948900 37 H 4.931269 3.482383 1.080189 2.211665 2.944410 38 H 6.288538 4.841020 2.737905 2.738355 2.162638 39 H 8.219993 6.865709 5.071847 4.653629 3.404679 40 H 6.951386 6.157111 5.890294 4.632722 3.404691 41 H 4.481843 3.743259 4.035152 2.678545 2.147336 42 H 2.754896 4.152024 6.485709 6.215919 7.367583 43 H 3.077454 4.116038 6.095118 6.153081 7.441269 26 27 28 29 30 26 C 0.000000 27 C 1.385601 0.000000 28 C 2.408206 1.399623 0.000000 29 C 2.787842 2.425174 1.399001 0.000000 30 C 2.412627 2.787761 2.408176 1.386256 0.000000 31 C 3.720435 2.454211 1.435479 2.454405 3.721028 32 H 11.916189 13.231618 13.602415 12.716671 11.343926 33 H 11.065181 12.189825 12.185164 11.050578 9.802688 34 H 6.977168 8.237344 8.641473 7.889030 6.563086 35 H 8.061762 8.876207 8.664347 7.587248 6.622420 36 H 6.252160 7.321499 7.322546 6.251867 4.964227 37 H 2.923871 4.254363 5.284585 5.305171 4.305293 38 H 1.084407 2.131325 3.384809 3.872087 3.401565 39 H 2.146916 1.084004 2.157157 3.407173 3.871750 40 H 3.871926 3.407321 2.156604 1.084090 2.147698 41 H 3.392221 3.871152 3.392568 2.144892 1.083423 42 H 8.610649 9.731540 9.776045 8.706688 7.439275 43 H 8.511066 9.737116 10.017625 9.132925 7.816400 31 32 33 34 35 31 C 0.000000 32 H 15.010242 0.000000 33 H 13.473816 4.166449 0.000000 34 H 10.028699 5.499814 6.106434 0.000000 35 H 9.765827 7.943491 7.076695 4.193980 0.000000 36 H 8.640465 6.866918 4.881666 3.971518 5.136378 37 H 6.624687 9.748332 9.783706 5.015910 7.494256 38 H 4.583519 11.784907 11.270859 6.918742 8.508710 39 H 2.675704 14.049400 13.161624 9.041625 9.829867 40 H 2.676200 13.178518 11.237069 8.471233 7.676899 41 H 4.596564 10.708653 8.931609 6.126777 5.868953 42 H 11.084098 5.193384 2.571200 4.781644 6.255659 43 H 11.381244 4.821015 3.512315 4.761714 7.320907 36 37 38 39 40 36 H 0.000000 37 H 5.550674 0.000000 38 H 6.590331 2.280080 0.000000 39 H 8.311124 4.707746 2.454157 0.000000 40 H 6.582427 6.322882 4.956142 4.302447 0.000000 41 H 4.185750 4.777147 4.295819 4.955143 2.475775 42 H 2.488775 7.491931 8.824953 10.687336 8.984119 43 H 3.218266 6.972672 8.516447 10.589466 9.588308 41 42 43 41 H 0.000000 42 H 6.644394 0.000000 43 H 7.215749 1.776337 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256864 0.0643774 0.0619739 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8220597277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.7879106507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-99073.chk" B after Tr= -0.000114 0.001873 -0.001322 Rot= 1.000000 -0.000046 0.000050 0.000064 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2865 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2826 1263. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31459427 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000024500 -0.000030255 0.000132487 2 9 0.000240518 0.000077346 0.000006570 3 9 0.000339661 0.000043576 0.000000444 4 8 -0.000154998 -0.000089540 -0.000330453 5 1 0.000046453 -0.000010538 0.000259850 6 7 -0.000004060 0.000099679 0.000170565 7 7 -0.000077601 -0.000039340 -0.000185392 8 7 0.000038733 0.000235948 0.000122709 9 7 0.000129751 0.000081142 -0.000120673 10 7 -0.000026796 0.000125772 0.000136759 11 6 -0.000047675 -0.000352930 -0.000076251 12 6 0.000019515 0.000270573 -0.000156175 13 6 0.000363689 -0.000061170 -0.000010876 14 6 0.000115053 0.000223736 0.000126511 15 6 -0.000336119 -0.000127411 0.000195009 16 6 0.000409974 0.000098753 0.000102365 17 6 -0.000542232 -0.000053185 -0.000235501 18 6 -0.000083266 -0.000019108 0.000236464 19 6 0.000285386 -0.000104098 -0.000362685 20 6 -0.000482035 0.000003595 0.000150005 21 6 0.000109269 0.000039812 -0.000260756 22 6 0.000014594 0.000226319 -0.000055598 23 6 -0.000162145 -0.000165087 0.000033544 24 6 -0.000051527 -0.000185374 0.000059633 25 6 -0.000014384 -0.000138772 -0.000030960 26 6 -0.000074184 -0.000195407 0.000124433 27 6 -0.000068489 -0.000269136 0.000057030 28 6 0.000017609 0.000161492 0.000047895 29 6 0.000104218 0.000170435 -0.000177700 30 6 0.000008436 0.000354619 0.000122587 31 6 0.000049594 -0.000278322 -0.000294978 32 1 -0.000009124 0.000004821 0.000066448 33 1 -0.000007136 -0.000081407 0.000060973 34 1 -0.000008115 0.000038927 0.000083882 35 1 -0.000013001 -0.000042031 0.000033837 36 1 -0.000002990 -0.000079920 -0.000060451 37 1 0.000013138 0.000072627 0.000010463 38 1 -0.000006020 0.000094061 0.000037977 39 1 0.000024462 -0.000017600 -0.000069869 40 1 0.000011515 -0.000018064 -0.000042222 41 1 -0.000040681 -0.000009415 0.000087996 42 1 0.000054317 -0.000135037 0.000004846 43 1 -0.000207805 0.000079915 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542232 RMS 0.000159300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320575 RMS 0.000086224 Search for a local minimum. Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.52D-06 DEPred=-8.75D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D-01 7.7082D-02 Trust test= 1.09D+00 RLast= 2.57D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00866 0.01032 0.01090 0.01115 Eigenvalues --- 0.01447 0.01558 0.01587 0.01612 0.01667 Eigenvalues --- 0.01787 0.01817 0.01834 0.01998 0.02070 Eigenvalues --- 0.02101 0.02105 0.02131 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02213 0.02217 Eigenvalues --- 0.02251 0.02361 0.02386 0.02442 0.02470 Eigenvalues --- 0.02504 0.02556 0.02679 0.02700 0.02877 Eigenvalues --- 0.03863 0.04639 0.05197 0.05615 0.05903 Eigenvalues --- 0.06606 0.09175 0.09183 0.10822 0.12394 Eigenvalues --- 0.12918 0.15737 0.15862 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16320 Eigenvalues --- 0.16640 0.17573 0.17960 0.20513 0.20972 Eigenvalues --- 0.22020 0.22864 0.23003 0.23208 0.23357 Eigenvalues --- 0.23805 0.24236 0.24426 0.24622 0.24815 Eigenvalues --- 0.24891 0.24999 0.25051 0.25503 0.26303 Eigenvalues --- 0.28805 0.30039 0.30600 0.30806 0.31217 Eigenvalues --- 0.32928 0.33434 0.34047 0.34619 0.34966 Eigenvalues --- 0.35055 0.35125 0.35194 0.35316 0.35390 Eigenvalues --- 0.35416 0.35436 0.35530 0.35693 0.35805 Eigenvalues --- 0.35916 0.35960 0.36676 0.38245 0.40098 Eigenvalues --- 0.41362 0.42019 0.42546 0.45820 0.46542 Eigenvalues --- 0.46750 0.47880 0.47970 0.48818 0.49218 Eigenvalues --- 0.50315 0.50829 0.52211 0.52756 0.54043 Eigenvalues --- 0.54796 0.56632 0.57719 0.58528 0.61723 Eigenvalues --- 0.63165 0.65860 1.29516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.85433611D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06829 -0.54948 -0.22263 -0.46090 -0.03115 RFO-DIIS coefs: 0.10991 0.09461 -0.00864 Iteration 1 RMS(Cart)= 0.00669575 RMS(Int)= 0.00001830 Iteration 2 RMS(Cart)= 0.00002648 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29174 0.00013 -0.00018 0.00034 0.00016 3.29190 R2 3.23962 -0.00005 0.00071 -0.00052 0.00019 3.23982 R3 2.53897 -0.00025 -0.00179 0.00068 -0.00112 2.53785 R4 2.54964 0.00032 0.00244 -0.00079 0.00165 2.55130 R5 1.84859 -0.00024 0.00178 -0.00123 0.00055 1.84914 R6 2.59973 0.00014 -0.00078 0.00042 -0.00036 2.59937 R7 2.56012 0.00020 -0.00101 0.00074 -0.00027 2.55985 R8 2.50067 -0.00000 -0.00173 0.00078 -0.00095 2.49972 R9 2.55922 0.00021 0.00129 -0.00064 0.00065 2.55987 R10 2.49648 -0.00013 0.00019 -0.00021 -0.00002 2.49646 R11 2.53216 0.00004 0.00144 -0.00061 0.00083 2.53299 R12 2.74642 -0.00001 -0.00100 0.00057 -0.00043 2.74599 R13 2.46000 -0.00000 -0.00089 0.00048 -0.00041 2.45959 R14 2.60172 0.00029 -0.00018 0.00041 0.00022 2.60194 R15 2.19185 0.00018 -0.00040 0.00032 -0.00009 2.19176 R16 2.04150 -0.00005 0.00033 -0.00032 0.00001 2.04151 R17 2.04032 -0.00006 0.00035 -0.00034 0.00001 2.04033 R18 2.86748 0.00011 0.00058 0.00014 0.00071 2.86819 R19 2.05322 -0.00010 0.00017 -0.00031 -0.00014 2.05308 R20 2.06566 -0.00018 0.00069 -0.00074 -0.00005 2.06561 R21 2.97120 0.00002 0.00111 0.00081 0.00193 2.97313 R22 2.77518 -0.00012 -0.00049 -0.00046 -0.00095 2.77423 R23 2.79495 -0.00022 -0.00099 -0.00052 -0.00152 2.79343 R24 2.77473 -0.00007 -0.00010 -0.00058 -0.00070 2.77404 R25 2.99870 -0.00010 0.00156 -0.00047 0.00109 2.99979 R26 2.54409 0.00019 0.00085 -0.00010 0.00076 2.54485 R27 2.04485 -0.00003 0.00018 -0.00019 -0.00001 2.04484 R28 2.73649 -0.00001 -0.00149 0.00011 -0.00136 2.73513 R29 2.55428 0.00018 0.00051 0.00061 0.00112 2.55540 R30 2.05716 -0.00001 0.00062 -0.00028 0.00034 2.05750 R31 2.52860 -0.00015 -0.00015 0.00047 0.00031 2.52891 R32 2.79118 0.00007 -0.00005 0.00014 0.00009 2.79127 R33 2.05064 -0.00008 0.00041 -0.00039 0.00002 2.05066 R34 2.58417 -0.00003 -0.00009 0.00009 -0.00001 2.58416 R35 2.04126 -0.00006 0.00044 -0.00037 0.00007 2.04133 R36 2.78912 -0.00000 -0.00035 0.00022 -0.00013 2.78899 R37 2.64656 0.00013 -0.00049 0.00047 -0.00003 2.64653 R38 2.64513 0.00030 0.00011 0.00036 0.00048 2.64561 R39 2.61841 -0.00016 -0.00038 0.00001 -0.00037 2.61804 R40 2.04923 -0.00010 0.00065 -0.00055 0.00009 2.04932 R41 2.64490 0.00020 -0.00001 0.00029 0.00028 2.64519 R42 2.04847 -0.00005 0.00048 -0.00036 0.00012 2.04859 R43 2.64373 0.00015 -0.00016 0.00029 0.00013 2.64386 R44 2.71266 -0.00020 0.00025 -0.00048 -0.00023 2.71243 R45 2.61964 -0.00022 -0.00037 -0.00009 -0.00046 2.61918 R46 2.04863 -0.00002 0.00052 -0.00033 0.00019 2.04882 R47 2.04737 -0.00008 0.00021 -0.00028 -0.00006 2.04731 A1 1.55399 0.00016 -0.00005 0.00023 0.00018 1.55417 A2 1.86430 0.00005 -0.00019 0.00014 -0.00004 1.86425 A3 1.79373 0.00014 0.00221 -0.00129 0.00092 1.79465 A4 1.79362 0.00007 0.00095 -0.00069 0.00026 1.79388 A5 1.91034 0.00001 -0.00115 0.00072 -0.00043 1.90991 A6 2.09779 -0.00009 -0.00016 -0.00037 -0.00053 2.09725 A7 2.27486 0.00009 0.00136 -0.00035 0.00100 2.27586 A8 1.94952 -0.00003 0.00057 -0.00044 0.00013 1.94965 A9 2.00057 -0.00012 -0.00147 0.00099 -0.00048 2.00008 A10 2.15865 0.00011 0.00047 -0.00014 0.00033 2.15898 A11 2.12397 0.00001 0.00101 -0.00085 0.00015 2.12412 A12 1.92648 -0.00010 -0.00053 0.00028 -0.00026 1.92623 A13 2.21208 0.00013 -0.00027 0.00042 0.00015 2.21223 A14 2.14462 -0.00003 0.00080 -0.00069 0.00011 2.14472 A15 1.92568 -0.00017 -0.00070 0.00005 -0.00065 1.92502 A16 1.88822 0.00002 0.00009 0.00036 0.00045 1.88867 A17 1.90572 0.00014 -0.00012 0.00039 0.00027 1.90599 A18 1.96028 0.00010 -0.00011 0.00063 0.00051 1.96079 A19 1.87805 -0.00006 -0.00046 -0.00068 -0.00114 1.87691 A20 1.90537 -0.00003 0.00133 -0.00075 0.00057 1.90594 A21 1.97726 -0.00001 -0.00183 0.00071 -0.00111 1.97615 A22 2.00662 -0.00012 0.00002 -0.00037 -0.00035 2.00626 A23 2.00763 -0.00003 0.00085 -0.00048 0.00037 2.00800 A24 2.11262 0.00013 0.00091 -0.00024 0.00066 2.11328 A25 2.10881 0.00004 0.00085 0.00013 0.00097 2.10978 A26 2.02967 0.00004 -0.00225 0.00040 -0.00184 2.02783 A27 2.16954 -0.00005 -0.00070 -0.00013 -0.00083 2.16871 A28 1.94979 -0.00001 0.00222 -0.00047 0.00174 1.95153 A29 2.07218 0.00001 -0.00012 0.00028 0.00015 2.07233 A30 2.09143 0.00004 -0.00014 0.00041 0.00027 2.09170 A31 2.09685 0.00012 -0.00059 0.00063 0.00004 2.09689 A32 2.08280 -0.00007 0.00093 -0.00058 0.00035 2.08315 A33 2.10338 -0.00005 -0.00036 -0.00004 -0.00040 2.10298 A34 2.10819 0.00008 0.00065 -0.00032 0.00032 2.10850 A35 2.07442 0.00008 -0.00029 0.00029 -0.00000 2.07442 A36 2.08488 -0.00016 -0.00047 -0.00000 -0.00047 2.08441 A37 2.03835 -0.00001 0.00322 -0.00055 0.00267 2.04102 A38 2.06237 -0.00002 -0.00159 0.00021 -0.00138 2.06099 A39 2.16821 0.00004 -0.00122 0.00029 -0.00093 2.16729 A40 2.12349 -0.00001 -0.00269 -0.00019 -0.00289 2.12060 A41 2.06232 -0.00012 -0.00122 -0.00026 -0.00147 2.06085 A42 2.11342 0.00006 -0.00069 -0.00028 -0.00096 2.11246 A43 2.10247 0.00006 0.00209 0.00060 0.00268 2.10515 A44 2.19323 -0.00002 -0.00024 -0.00018 -0.00043 2.19280 A45 2.02845 -0.00005 0.00088 -0.00081 0.00007 2.02852 A46 2.12960 -0.00012 -0.00066 -0.00022 -0.00087 2.12873 A47 1.92825 0.00006 -0.00019 0.00002 -0.00017 1.92808 A48 1.94594 0.00005 -0.00009 0.00061 0.00052 1.94647 A49 1.99250 -0.00011 -0.00008 -0.00006 -0.00013 1.99237 A50 2.19592 -0.00007 -0.00006 -0.00039 -0.00045 2.19547 A51 2.09466 0.00018 0.00013 0.00044 0.00057 2.09523 A52 1.93197 -0.00011 -0.00021 -0.00009 -0.00030 1.93167 A53 2.10166 0.00011 0.00146 -0.00048 0.00098 2.10264 A54 2.24950 0.00001 -0.00126 0.00058 -0.00068 2.24881 A55 1.99676 0.00009 -0.00023 0.00036 0.00013 1.99689 A56 2.07807 0.00005 -0.00014 0.00019 0.00005 2.07812 A57 2.20831 -0.00014 0.00037 -0.00055 -0.00017 2.20814 A58 2.11860 -0.00013 0.00032 -0.00048 -0.00015 2.11845 A59 2.08784 0.00004 -0.00023 0.00021 -0.00002 2.08782 A60 2.07674 0.00008 -0.00010 0.00027 0.00018 2.07692 A61 2.10768 -0.00005 0.00011 -0.00018 -0.00007 2.10761 A62 2.10238 0.00005 -0.00066 0.00054 -0.00012 2.10226 A63 2.07307 -0.00001 0.00054 -0.00035 0.00019 2.07326 A64 2.08884 -0.00008 0.00060 -0.00053 0.00006 2.08890 A65 2.09913 -0.00002 0.00060 -0.00044 0.00016 2.09929 A66 2.09520 0.00010 -0.00120 0.00097 -0.00023 2.09498 A67 2.09653 0.00016 -0.00122 0.00109 -0.00013 2.09640 A68 2.09281 -0.00012 0.00040 -0.00046 -0.00006 2.09275 A69 2.09384 -0.00004 0.00082 -0.00063 0.00019 2.09403 A70 2.08876 -0.00010 0.00112 -0.00088 0.00024 2.08899 A71 2.09510 0.00009 -0.00138 0.00104 -0.00034 2.09476 A72 2.09933 0.00001 0.00026 -0.00016 0.00010 2.09943 A73 2.10780 -0.00002 -0.00052 0.00024 -0.00028 2.10752 A74 2.07978 0.00006 -0.00075 0.00061 -0.00014 2.07965 A75 2.09561 -0.00004 0.00127 -0.00085 0.00042 2.09602 A76 3.13999 0.00014 -0.00152 0.00139 -0.00013 3.13986 A77 3.14133 0.00001 -0.00022 0.00059 0.00037 3.14170 D1 0.00575 0.00004 -0.00085 0.00065 -0.00020 0.00555 D2 3.13162 0.00002 -0.00126 0.00018 -0.00108 3.13055 D3 -0.00681 -0.00004 0.00073 -0.00054 0.00019 -0.00662 D4 3.12384 -0.00001 -0.00034 -0.00008 -0.00042 3.12342 D5 -0.86358 0.00006 -0.00192 0.00210 0.00017 -0.86341 D6 1.66824 0.00010 -0.00288 0.00215 -0.00073 1.66751 D7 2.89318 0.00003 -0.00205 0.00153 -0.00051 2.89266 D8 -0.00815 0.00004 -0.00053 0.00118 0.00065 -0.00750 D9 3.13484 -0.00001 0.00070 -0.00075 -0.00006 3.13478 D10 0.00649 -0.00001 -0.00023 -0.00027 -0.00050 0.00599 D11 -3.13167 -0.00004 0.00380 -0.00314 0.00066 -3.13101 D12 -0.00185 0.00004 -0.00112 0.00129 0.00017 -0.00168 D13 3.12062 0.00004 0.00108 0.00075 0.00183 3.12245 D14 0.00632 -0.00006 0.00102 -0.00155 -0.00052 0.00580 D15 -3.13664 0.00000 -0.00017 0.00034 0.00017 -3.13647 D16 -0.00312 -0.00002 0.00088 -0.00066 0.00022 -0.00290 D17 3.13519 0.00001 -0.00296 0.00208 -0.00088 3.13431 D18 -3.12303 -0.00002 -0.00159 -0.00005 -0.00164 -3.12467 D19 0.01528 0.00001 -0.00543 0.00269 -0.00274 0.01254 D20 -0.81876 -0.00000 -0.00443 0.00093 -0.00350 -0.82226 D21 -2.96951 -0.00003 -0.00390 -0.00011 -0.00401 -2.97352 D22 1.24188 -0.00009 -0.00548 0.00036 -0.00512 1.23676 D23 2.29917 -0.00000 -0.00174 0.00027 -0.00147 2.29771 D24 0.14843 -0.00003 -0.00121 -0.00077 -0.00198 0.14645 D25 -1.92337 -0.00009 -0.00279 -0.00029 -0.00308 -1.92645 D26 -0.00298 -0.00003 0.00072 -0.00057 0.00015 -0.00283 D27 -3.12985 -0.00001 0.00110 -0.00012 0.00098 -3.12887 D28 -0.00250 -0.00001 -0.00014 0.00013 -0.00000 -0.00250 D29 -3.13534 -0.00000 -0.00119 0.00064 -0.00054 -3.13588 D30 1.17364 0.00003 0.00409 -0.00039 0.00370 1.17734 D31 -1.31701 0.00009 0.00553 -0.00042 0.00511 -1.31190 D32 -2.62266 0.00004 0.00414 -0.00001 0.00413 -2.61853 D33 -3.00134 0.00001 0.00364 0.00052 0.00416 -2.99718 D34 0.79119 0.00006 0.00508 0.00049 0.00557 0.79676 D35 -0.51445 0.00001 0.00369 0.00090 0.00459 -0.50986 D36 -0.90392 -0.00000 0.00491 -0.00048 0.00443 -0.89949 D37 2.88862 0.00005 0.00635 -0.00051 0.00584 2.89446 D38 1.58297 -0.00000 0.00496 -0.00010 0.00486 1.58783 D39 -0.02625 0.00004 0.00022 -0.00057 -0.00034 -0.02659 D40 -2.58821 0.00007 0.00098 -0.00002 0.00097 -2.58725 D41 2.45428 0.00002 -0.00187 -0.00016 -0.00203 2.45225 D42 -0.10769 0.00006 -0.00110 0.00039 -0.00072 -0.10840 D43 0.07576 0.00003 -0.00050 0.00042 -0.00008 0.07568 D44 2.67434 0.00002 0.00071 -0.00026 0.00045 2.67479 D45 -2.40055 0.00002 0.00037 -0.00039 -0.00001 -2.40057 D46 0.19803 0.00001 0.00159 -0.00107 0.00052 0.19855 D47 -2.90753 0.00005 0.00829 0.00071 0.00899 -2.89855 D48 0.25266 0.00005 0.00967 -0.00003 0.00964 0.26230 D49 -0.27458 0.00000 0.00688 0.00030 0.00717 -0.26742 D50 2.88561 0.00001 0.00826 -0.00044 0.00782 2.89343 D51 2.27327 0.00007 0.00990 0.00076 0.01066 2.28392 D52 -0.84973 0.00007 0.01128 0.00002 0.01131 -0.83842 D53 0.06736 -0.00004 -0.01227 -0.00134 -0.01361 0.05375 D54 3.10305 -0.00004 -0.01020 -0.00069 -0.01091 3.09214 D55 -2.51733 -0.00003 -0.01030 -0.00106 -0.01137 -2.52869 D56 0.51836 -0.00003 -0.00824 -0.00041 -0.00866 0.50970 D57 1.22535 -0.00008 -0.01339 -0.00147 -0.01486 1.21049 D58 -2.02214 -0.00008 -0.01132 -0.00082 -0.01216 -2.03430 D59 -0.22332 0.00000 -0.00303 0.00019 -0.00284 -0.22615 D60 -2.56232 -0.00003 -0.00193 -0.00058 -0.00250 -2.56482 D61 2.27583 0.00005 0.00106 0.00038 0.00143 2.27726 D62 -0.06317 0.00002 0.00216 -0.00039 0.00177 -0.06140 D63 3.13314 -0.00002 -0.00119 -0.00013 -0.00130 3.13184 D64 -0.20004 -0.00001 -0.00189 -0.00035 -0.00223 -0.20228 D65 -0.02727 -0.00002 -0.00257 0.00061 -0.00195 -0.02923 D66 2.92273 -0.00001 -0.00327 0.00039 -0.00289 2.91984 D67 -2.84429 0.00005 -0.00183 0.00009 -0.00173 -2.84602 D68 0.47017 0.00000 -0.00419 0.00034 -0.00384 0.46634 D69 0.48517 0.00004 -0.00125 0.00037 -0.00085 0.48432 D70 -2.48354 -0.00001 -0.00361 0.00063 -0.00296 -2.48651 D71 -0.24692 -0.00012 -0.00053 -0.00060 -0.00112 -0.24804 D72 2.71021 -0.00008 0.00198 -0.00090 0.00111 2.71132 D73 2.76796 0.00007 0.00766 0.00123 0.00887 2.77683 D74 -0.26459 0.00008 0.00556 0.00056 0.00611 -0.25848 D75 -0.05581 -0.00000 0.00558 -0.00081 0.00477 -0.05104 D76 3.06921 -0.00002 0.00515 -0.00131 0.00384 3.07305 D77 1.27536 -0.00001 0.00531 -0.00033 0.00498 1.28035 D78 -1.88280 -0.00003 0.00488 -0.00083 0.00405 -1.87875 D79 -2.67590 0.00003 0.00415 0.00021 0.00436 -2.67153 D80 0.44913 0.00001 0.00372 -0.00029 0.00343 0.45256 D81 0.00679 0.00004 -0.00051 0.00036 -0.00015 0.00664 D82 3.13886 0.00003 0.00063 -0.00019 0.00044 3.13930 D83 -3.12267 0.00001 0.00066 -0.00015 0.00051 -3.12216 D84 0.00940 0.00000 0.00180 -0.00070 0.00110 0.01050 D85 -2.95584 -0.00000 0.00140 -0.00010 0.00130 -2.95454 D86 0.18614 0.00000 0.00167 -0.00035 0.00132 0.18745 D87 0.19567 0.00001 0.00021 0.00047 0.00068 0.19636 D88 -2.94554 0.00001 0.00048 0.00022 0.00070 -2.94484 D89 -3.13244 -0.00000 0.00052 -0.00035 0.00017 -3.13227 D90 0.02137 -0.00000 0.00104 -0.00065 0.00039 0.02176 D91 0.00877 -0.00000 0.00025 -0.00010 0.00015 0.00892 D92 -3.12060 -0.00000 0.00077 -0.00040 0.00037 -3.12023 D93 3.13436 0.00000 -0.00052 0.00039 -0.00014 3.13422 D94 -0.00614 0.00000 -0.00107 0.00069 -0.00038 -0.00651 D95 -0.00686 0.00000 -0.00026 0.00014 -0.00012 -0.00698 D96 3.13583 0.00000 -0.00081 0.00045 -0.00036 3.13547 D97 -0.00472 0.00000 0.00004 -0.00005 -0.00001 -0.00473 D98 -3.14014 -0.00000 0.00009 -0.00007 0.00002 -3.14012 D99 3.12486 0.00000 -0.00048 0.00026 -0.00023 3.12463 D100 -0.01056 0.00000 -0.00043 0.00024 -0.00020 -0.01076 D101 -0.00136 0.00000 -0.00032 0.00016 -0.00016 -0.00152 D102 -3.13964 -0.00000 -0.00035 0.00011 -0.00024 -3.13987 D103 3.13408 0.00000 -0.00036 0.00017 -0.00019 3.13389 D104 -0.00420 -0.00000 -0.00039 0.00013 -0.00027 -0.00446 D105 0.00324 0.00000 0.00030 -0.00012 0.00018 0.00343 D106 -3.14000 -0.00000 0.00027 -0.00016 0.00011 -3.13989 D107 3.14152 0.00000 0.00034 -0.00007 0.00026 -3.14140 D108 -0.00173 0.00000 0.00030 -0.00011 0.00019 -0.00154 D109 0.00092 -0.00000 -0.00001 -0.00003 -0.00004 0.00088 D110 3.14141 -0.00000 0.00054 -0.00034 0.00020 -3.14158 D111 -3.13901 0.00000 0.00002 0.00001 0.00003 -3.13898 D112 0.00147 0.00000 0.00057 -0.00030 0.00027 0.00174 Item Value Threshold Converged? Maximum Force 0.000321 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.044776 0.000006 NO RMS Displacement 0.006693 0.000004 NO Predicted change in Energy=-8.196687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724715 5.242320 7.308519 2 9 0 -1.097035 8.020844 3.920653 3 9 0 3.922460 9.705337 4.024311 4 8 0 3.117573 5.631188 4.847931 5 1 0 3.278692 5.420214 3.906105 6 7 0 5.240099 7.473064 0.927570 7 7 0 4.344386 6.056912 2.431607 8 7 0 4.962990 7.084465 3.061272 9 7 0 2.063041 7.506127 8.468199 10 7 0 -0.537613 9.411905 15.371283 11 6 0 4.535357 6.338814 1.155170 12 6 0 5.486746 7.915701 2.149462 13 6 0 4.959576 7.159840 4.512427 14 6 0 3.560538 6.917839 5.048884 15 6 0 2.448524 8.026136 4.946841 16 6 0 1.086792 7.555420 4.616315 17 6 0 0.141235 8.435110 4.234734 18 6 0 0.384706 9.853263 4.391053 19 6 0 1.673440 10.261281 4.355134 20 6 0 2.685315 9.392427 4.465101 21 6 0 3.116170 7.539577 6.302352 22 6 0 2.334649 6.873109 7.363858 23 6 0 1.065371 5.466203 8.875184 24 6 0 1.343079 6.721528 9.341056 25 6 0 0.940649 7.283281 10.645154 26 6 0 0.406530 6.472806 11.654712 27 6 0 0.022792 7.015548 12.870247 28 6 0 0.175306 8.388650 13.095393 29 6 0 0.714498 9.207950 12.097687 30 6 0 1.092778 8.654212 10.884713 31 6 0 -0.218736 8.955612 14.353777 32 1 0 4.152887 5.703017 0.369950 33 1 0 6.024253 8.813639 2.415057 34 1 0 0.854376 6.502037 4.701568 35 1 0 -0.449368 10.486848 4.688272 36 1 0 3.759298 8.313823 6.707950 37 1 0 0.508361 4.673822 9.353471 38 1 0 0.296758 5.404830 11.501675 39 1 0 -0.388511 6.380778 13.646842 40 1 0 0.833414 10.271031 12.274285 41 1 0 1.511028 9.282586 10.107574 42 1 0 5.351133 8.130738 4.802942 43 1 0 5.606746 6.376164 4.914711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.211536 0.000000 3 F 5.961093 5.295620 0.000000 4 O 2.854079 4.932871 4.233779 0.000000 5 H 3.744717 5.090233 4.334823 0.978521 0.000000 6 N 7.619098 7.029785 4.038443 4.823573 4.114971 7 N 5.595579 5.973555 4.003216 2.743161 1.927495 8 N 5.649693 6.191869 2.979785 2.951225 2.514028 9 N 2.565959 5.561582 5.295479 4.211149 5.161544 10 N 9.354771 11.548374 12.195577 11.764147 12.725882 11 C 6.853154 6.496227 4.465546 4.018374 3.160804 12 C 6.922117 6.818676 3.027350 4.256021 3.766796 13 C 4.686079 6.146061 2.791670 2.417089 2.493852 14 C 3.359101 4.917572 2.991802 1.375526 1.904800 15 C 3.721700 3.691081 2.417285 2.488611 2.926284 16 C 3.606292 2.338732 3.607440 2.807202 3.141326 17 C 4.706323 1.342973 3.994423 4.134800 4.363626 18 C 5.618543 2.403038 3.559787 5.050071 5.316225 19 C 5.823666 3.589410 2.340215 4.875052 5.119999 20 C 5.121637 4.060029 1.350087 3.805303 4.055004 21 C 2.868085 4.863662 3.245010 2.399436 3.203141 22 C 1.741998 4.994938 4.657814 2.912942 3.867580 23 C 1.714438 5.979094 7.047282 4.522999 5.439912 24 C 2.542619 6.084666 6.619977 4.952358 5.914279 25 C 3.989163 7.065061 7.654614 6.409073 7.372397 26 C 4.705434 8.029496 9.001891 7.374982 8.330557 27 C 6.080600 9.075233 10.034588 8.709287 9.669633 28 C 6.766681 9.269843 9.902492 9.180477 10.143255 29 C 6.299436 8.459005 8.701598 8.433680 9.382113 30 C 4.982923 7.327658 7.495137 7.048491 7.996120 31 C 8.197634 10.511673 11.153898 10.608669 11.570863 32 H 7.365595 6.748444 5.424575 4.596666 3.653572 33 H 7.428749 7.321755 2.793271 4.949309 4.612664 34 H 3.023337 2.593185 4.486975 2.429375 2.771355 35 H 6.252792 2.662684 4.490488 6.027104 6.338848 36 H 3.732873 5.607034 3.027350 3.326863 4.056389 37 H 2.446331 6.579922 8.085305 5.293810 6.156754 38 H 4.432610 8.139907 9.356871 7.230529 8.159953 39 H 6.777621 9.888912 11.055779 9.501334 10.452416 40 H 7.123285 8.864149 8.827473 9.049656 9.976785 41 H 4.919769 6.831689 6.557424 6.601329 7.516699 42 H 5.269894 6.509176 2.264229 3.352397 3.527927 43 H 4.699583 6.973795 3.835757 2.599122 2.711267 6 7 8 9 10 6 N 0.000000 7 N 2.251647 0.000000 8 N 2.186432 1.354627 0.000000 9 N 8.182657 6.614015 6.149988 0.000000 10 N 15.676795 14.231131 13.682469 7.618921 0.000000 11 C 1.354616 1.321072 2.090955 7.807391 15.403791 12 C 1.322794 2.199929 1.340400 7.198329 14.606439 13 C 3.609433 2.434075 1.453115 4.915075 12.377626 14 C 4.484911 2.864568 2.438285 3.778928 11.382756 15 C 4.924766 3.714638 3.280953 3.580359 10.931896 16 C 5.555500 4.198857 4.202959 3.973978 11.034245 17 C 6.153152 5.154956 5.143012 4.741158 11.199897 18 C 6.421519 5.825013 5.513188 4.994895 11.027734 19 C 5.678328 5.339534 4.752618 4.965880 11.267907 20 C 4.767075 4.244206 3.533445 4.468797 11.372442 21 C 5.779600 4.323133 3.757987 2.408546 9.954961 22 C 7.087129 5.388165 5.046295 1.301557 8.877738 23 C 9.198935 7.254003 7.184133 2.307005 7.767717 24 C 9.302598 7.562410 7.257490 1.376888 6.865768 25 C 10.627923 8.975064 8.586852 2.459382 5.390045 26 C 11.808281 10.037199 9.745905 3.737065 4.831418 27 C 13.040596 11.338446 10.983000 4.876609 3.508812 28 C 13.211599 11.684800 11.194033 5.074772 2.595184 29 C 12.176305 10.795287 10.208607 4.229415 3.510813 30 C 10.850811 9.421992 8.868420 2.845884 4.833381 31 C 14.569141 13.090557 12.564718 6.476692 1.159829 32 H 2.150822 2.100557 3.131754 8.555717 16.149198 33 H 2.150502 3.228277 2.129299 7.351279 14.535466 34 H 5.866901 4.187008 4.462119 4.081247 11.146648 35 H 7.456260 6.906298 6.596738 5.429985 10.737318 36 H 6.025980 4.870635 4.032177 2.574517 9.732552 37 H 10.060860 8.033693 8.077542 3.350028 7.730301 38 H 11.854362 9.953624 9.789550 4.091110 5.632645 39 H 13.951853 12.177303 11.882256 5.839080 3.490509 40 H 12.489813 11.267832 10.587125 4.862404 3.494168 41 H 10.072379 8.795076 8.148506 2.479532 5.649804 42 H 3.932350 3.307193 2.068516 4.963445 12.165876 43 H 4.151496 2.803798 2.085989 5.144116 12.502350 11 12 13 14 15 11 C 0.000000 12 C 2.092924 0.000000 13 C 3.482129 2.536304 0.000000 14 C 4.055435 3.621139 1.517781 0.000000 15 C 4.645288 4.131382 2.691573 1.573311 0.000000 16 C 5.035103 5.057149 3.894320 2.590954 1.478220 17 C 5.760771 5.761304 4.991977 3.828391 2.449069 18 C 6.328523 5.899973 5.310244 4.374398 2.811874 19 C 5.815160 4.990795 4.521323 3.901414 2.438595 20 C 4.868558 3.923127 3.187311 2.688941 1.467956 21 C 5.472605 4.796623 2.597340 1.468061 1.587420 22 C 6.608812 6.181637 3.886273 2.619907 2.680375 23 C 8.508870 8.413318 6.088258 4.793086 4.888583 24 C 8.794649 8.385407 6.048704 4.835122 4.715203 25 C 10.191848 9.656280 7.333305 6.189961 5.941069 26 C 11.282977 10.873837 8.497911 7.333675 7.181790 27 C 12.572360 12.066494 9.708028 8.584807 8.347804 28 C 12.875589 12.175733 9.902854 8.852648 8.467457 29 C 11.940251 11.109070 8.930375 7.939155 7.452391 30 C 10.577166 9.805966 7.602060 6.569760 6.122978 31 C 14.270678 13.512188 11.264629 10.247754 9.821845 32 H 1.080320 3.137166 4.464661 4.870225 5.408295 33 H 3.151014 1.079698 2.875334 4.074431 4.451509 34 H 5.114021 5.474536 4.161868 2.759861 2.219086 35 H 7.384882 6.949374 6.352683 5.380261 3.810477 36 H 5.944434 4.891052 2.755479 2.177332 2.214136 37 H 9.284452 9.337657 7.030598 5.734184 5.866910 38 H 11.219992 10.986552 8.583211 7.387826 7.380189 39 H 13.427141 13.002475 10.613506 9.476724 9.297633 40 H 12.361288 11.389167 9.324761 8.419473 7.831959 41 H 9.897369 9.000347 6.906823 5.948350 5.393583 42 H 4.145205 2.665631 1.086443 2.176658 2.908055 43 H 3.909402 3.167203 1.093074 2.120939 3.563398 16 17 18 19 20 16 C 0.000000 17 C 1.346676 0.000000 18 C 2.413244 1.447367 0.000000 19 C 2.781016 2.386849 1.352259 0.000000 20 C 2.439822 2.727978 2.347478 1.338241 0.000000 21 C 2.638436 3.731925 4.057968 3.644284 2.644652 22 C 3.093814 4.128235 4.639090 4.579228 3.856517 23 C 4.743759 5.585894 6.310074 6.617656 6.122768 24 C 4.804606 5.518634 5.935383 6.123595 5.719286 25 C 6.036748 6.561956 6.784369 6.997844 6.759099 26 C 7.153590 7.679655 8.011786 8.321145 8.087494 27 C 8.339721 8.752215 8.948761 9.261024 9.131542 28 C 8.568537 8.860846 8.829183 9.063293 9.043762 29 C 7.670748 7.921612 7.740633 7.872497 7.885082 30 C 6.363976 6.721285 6.641288 6.749463 6.655265 31 C 9.923865 10.138813 10.021266 10.259530 10.315533 32 H 5.555533 6.204372 6.898768 6.542714 5.704014 33 H 5.550421 6.169636 6.065465 4.978869 3.960579 34 H 1.082082 2.112646 3.398194 3.863003 3.429666 35 H 3.310322 2.182690 1.088783 2.160596 3.327731 36 H 3.477412 4.384277 4.373300 3.698531 2.710571 37 H 5.574840 6.362668 7.174085 7.586863 7.134460 38 H 7.256540 7.874974 8.387921 8.749481 8.433238 39 H 9.225330 9.648248 9.915928 10.278413 10.140157 40 H 8.129160 8.275512 7.907036 7.963586 8.073712 41 H 5.772088 6.089729 5.854305 5.837362 5.764418 42 H 4.307020 5.249622 5.272773 4.273776 2.968599 43 H 4.680777 5.879918 6.295565 5.556812 4.223122 21 22 23 24 25 21 C 0.000000 22 C 1.477075 0.000000 23 C 3.888974 2.423749 0.000000 24 C 3.612033 2.217093 1.367479 0.000000 25 C 4.864002 3.588646 2.539710 1.475869 0.000000 26 C 6.093268 4.721156 3.028713 2.508385 1.400486 27 C 7.278794 5.973716 4.409985 3.779523 2.421813 28 C 7.450839 6.309526 5.209902 4.270601 2.794863 29 C 6.491333 5.521368 4.950587 3.765159 2.421847 30 C 5.131722 4.136544 3.768603 2.486121 1.399994 31 C 8.829054 7.727584 6.621170 5.705941 4.230218 32 H 6.296120 7.320509 9.051399 9.455851 10.880971 33 H 5.019088 6.470662 8.805060 8.617411 9.793851 34 H 2.958836 3.068662 4.305408 4.670316 5.995332 35 H 4.899461 5.288536 6.710554 6.248112 6.905029 36 H 1.085163 2.129671 4.479184 3.912386 4.950594 37 H 4.931790 3.482923 1.080225 2.211337 2.943569 38 H 6.288019 4.840493 2.737332 2.738020 2.162591 39 H 8.219923 6.865411 5.071385 4.653419 3.404600 40 H 6.952396 6.157262 5.890167 4.632771 3.404735 41 H 4.482664 3.743248 4.035118 2.678577 2.147451 42 H 2.755496 4.151999 6.484647 6.216498 7.368988 43 H 3.079293 4.117268 6.094051 6.155539 7.445354 26 27 28 29 30 26 C 0.000000 27 C 1.385405 0.000000 28 C 2.408211 1.399772 0.000000 29 C 2.787845 2.425270 1.399070 0.000000 30 C 2.412958 2.787908 2.408190 1.386011 0.000000 31 C 3.720246 2.454189 1.435355 2.454494 3.720929 32 H 11.915268 13.230186 13.600392 12.714042 11.341696 33 H 11.063885 12.188587 12.184431 11.049991 9.802038 34 H 6.967613 8.226939 8.629990 7.876808 6.551334 35 H 8.085566 8.900425 8.687481 7.608521 6.643241 36 H 6.253068 7.322629 7.324617 6.254561 4.967046 37 H 2.922743 4.252902 5.283262 5.303917 4.304621 38 H 1.084455 2.131304 3.384947 3.872138 3.401878 39 H 2.146890 1.084067 2.157205 3.407258 3.871959 40 H 3.872030 3.407411 2.156544 1.084191 2.147622 41 H 3.392406 3.871262 3.392688 2.144896 1.083389 42 H 8.610725 9.732228 9.778570 8.710457 7.442819 43 H 8.513472 9.740632 10.023681 9.140473 7.823448 31 32 33 34 35 31 C 0.000000 32 H 15.007926 0.000000 33 H 13.473236 4.166587 0.000000 34 H 10.016822 5.502865 6.107313 0.000000 35 H 9.788761 7.919198 7.062217 4.192689 0.000000 36 H 8.642645 6.865964 4.879423 3.968212 5.149174 37 H 6.623100 9.749126 9.782880 5.010219 7.514825 38 H 4.583478 11.784479 11.269019 6.910590 8.532646 39 H 2.675509 14.048470 13.160370 9.032020 9.854921 40 H 2.676123 13.175691 11.237134 8.458829 7.696732 41 H 4.596654 10.705795 8.931065 6.114535 5.887464 42 H 11.087032 5.194328 2.573216 4.783698 6.261805 43 H 11.387965 4.818889 3.516229 4.758813 7.322944 36 37 38 39 40 36 H 0.000000 37 H 5.551305 0.000000 38 H 6.590237 2.279020 0.000000 39 H 8.311991 4.706497 2.454345 0.000000 40 H 6.586012 6.321833 4.956293 4.302450 0.000000 41 H 4.189351 4.776476 4.295923 4.955315 2.476049 42 H 2.489279 7.490662 8.823282 10.687396 8.989527 43 H 3.222312 6.970946 8.516311 10.592131 9.597813 41 42 43 41 H 0.000000 42 H 6.649231 0.000000 43 H 7.224128 1.776615 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258442 0.0643829 0.0619728 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9326768573 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8985261975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-99073.chk" B after Tr= 0.003901 0.000784 -0.000657 Rot= 1.000000 -0.000033 0.000073 -0.000038 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1803 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3299 2695. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31460311 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030379 -0.000137503 0.000158695 2 9 -0.000116316 -0.000109758 -0.000045973 3 9 -0.000076404 -0.000079223 0.000123933 4 8 -0.000142837 -0.000171593 -0.000610270 5 1 -0.000008892 0.000043578 0.000488324 6 7 0.000115451 0.000155419 -0.000436385 7 7 0.000043492 0.000016991 0.000018320 8 7 0.000116257 0.000086853 -0.000374237 9 7 0.000084223 0.000178159 0.000101859 10 7 -0.000073582 0.000177493 0.000234527 11 6 -0.000149369 -0.000295195 0.000182539 12 6 -0.000158843 0.000160261 0.000440002 13 6 0.000068467 0.000059650 0.000034370 14 6 0.000410201 0.000144664 0.000103194 15 6 -0.000254235 -0.000095398 0.000337201 16 6 0.000158656 0.000227525 0.000023189 17 6 0.000061418 -0.000012976 -0.000095915 18 6 -0.000251732 0.000098264 0.000171013 19 6 0.000206719 -0.000008864 -0.000260614 20 6 0.000055915 -0.000035079 -0.000032571 21 6 -0.000044238 0.000039017 -0.000239373 22 6 0.000020361 0.000049383 -0.000123272 23 6 -0.000127514 -0.000050069 -0.000023822 24 6 0.000034534 -0.000136277 0.000020473 25 6 -0.000006293 0.000050753 -0.000036415 26 6 -0.000012417 -0.000255843 -0.000025281 27 6 -0.000134063 -0.000105149 0.000290218 28 6 0.000027586 0.000004280 -0.000100374 29 6 0.000037012 0.000360420 0.000053475 30 6 0.000023138 0.000010736 -0.000018322 31 6 0.000100803 -0.000299533 -0.000330495 32 1 0.000003813 0.000014498 0.000069821 33 1 0.000015417 -0.000110362 0.000070130 34 1 0.000014529 0.000027823 0.000018977 35 1 0.000055642 -0.000049822 0.000023935 36 1 -0.000019948 -0.000050266 -0.000096349 37 1 0.000052042 0.000043748 -0.000071780 38 1 -0.000014654 0.000128892 0.000055282 39 1 0.000039896 -0.000003559 -0.000108028 40 1 0.000011270 -0.000076735 -0.000067308 41 1 -0.000045980 0.000018317 0.000081570 42 1 0.000059431 -0.000126829 0.000005739 43 1 -0.000148575 0.000113309 -0.000010003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610270 RMS 0.000157619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480916 RMS 0.000084004 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.85D-06 DEPred=-8.20D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 5.0454D-01 1.3665D-01 Trust test= 1.08D+00 RLast= 4.55D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00772 0.01027 0.01090 0.01117 Eigenvalues --- 0.01449 0.01521 0.01593 0.01620 0.01665 Eigenvalues --- 0.01787 0.01810 0.01836 0.01967 0.02067 Eigenvalues --- 0.02100 0.02105 0.02130 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02263 0.02384 0.02400 0.02444 0.02467 Eigenvalues --- 0.02523 0.02582 0.02645 0.02730 0.02879 Eigenvalues --- 0.03787 0.04639 0.05205 0.05669 0.06252 Eigenvalues --- 0.06595 0.09169 0.09263 0.10949 0.12401 Eigenvalues --- 0.12875 0.15809 0.15898 0.15994 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16013 0.16275 Eigenvalues --- 0.16586 0.17700 0.17998 0.20519 0.20919 Eigenvalues --- 0.22039 0.22943 0.23073 0.23167 0.23316 Eigenvalues --- 0.23831 0.24212 0.24362 0.24621 0.24702 Eigenvalues --- 0.24910 0.25000 0.25067 0.25551 0.25985 Eigenvalues --- 0.28892 0.30135 0.30413 0.30966 0.31276 Eigenvalues --- 0.32983 0.33445 0.34169 0.34565 0.34971 Eigenvalues --- 0.35036 0.35145 0.35203 0.35315 0.35389 Eigenvalues --- 0.35421 0.35443 0.35552 0.35678 0.35733 Eigenvalues --- 0.35920 0.35958 0.36448 0.38542 0.40210 Eigenvalues --- 0.41912 0.42540 0.42923 0.45846 0.46417 Eigenvalues --- 0.46755 0.47941 0.48546 0.48666 0.49259 Eigenvalues --- 0.50294 0.51079 0.52193 0.53074 0.54240 Eigenvalues --- 0.55140 0.56684 0.57742 0.59555 0.61939 Eigenvalues --- 0.62690 0.68932 1.29634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.04641471D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34715 0.21005 -0.37388 -0.11552 -0.27821 RFO-DIIS coefs: 0.12980 0.06980 0.03965 -0.02883 Iteration 1 RMS(Cart)= 0.00447121 RMS(Int)= 0.00000860 Iteration 2 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29190 0.00014 0.00010 0.00023 0.00033 3.29223 R2 3.23982 -0.00011 0.00029 -0.00037 -0.00008 3.23974 R3 2.53785 0.00015 -0.00118 0.00072 -0.00046 2.53739 R4 2.55130 -0.00013 0.00158 -0.00081 0.00077 2.55206 R5 1.84914 -0.00048 0.00063 -0.00082 -0.00019 1.84895 R6 2.59937 0.00019 -0.00027 0.00029 0.00002 2.59939 R7 2.55985 0.00032 -0.00033 0.00052 0.00019 2.56005 R8 2.49972 0.00034 -0.00090 0.00075 -0.00015 2.49957 R9 2.55987 -0.00009 0.00093 -0.00065 0.00028 2.56015 R10 2.49646 -0.00014 -0.00002 -0.00011 -0.00013 2.49633 R11 2.53299 -0.00024 0.00080 -0.00062 0.00018 2.53317 R12 2.74599 0.00003 -0.00048 0.00030 -0.00019 2.74580 R13 2.45959 0.00018 -0.00047 0.00040 -0.00007 2.45951 R14 2.60194 0.00016 0.00029 -0.00001 0.00028 2.60222 R15 2.19176 0.00030 -0.00014 0.00021 0.00007 2.19183 R16 2.04151 -0.00006 0.00010 -0.00016 -0.00006 2.04145 R17 2.04033 -0.00007 0.00008 -0.00017 -0.00008 2.04025 R18 2.86819 -0.00003 0.00055 -0.00018 0.00037 2.86856 R19 2.05308 -0.00009 -0.00004 -0.00020 -0.00024 2.05284 R20 2.06561 -0.00017 0.00004 -0.00030 -0.00026 2.06535 R21 2.97313 0.00003 0.00043 0.00088 0.00131 2.97444 R22 2.77423 -0.00006 -0.00047 -0.00007 -0.00054 2.77370 R23 2.79343 -0.00018 -0.00077 -0.00031 -0.00108 2.79235 R24 2.77404 -0.00011 -0.00011 -0.00028 -0.00040 2.77363 R25 2.99979 -0.00011 0.00062 -0.00049 0.00013 2.99992 R26 2.54485 0.00000 0.00063 -0.00025 0.00039 2.54524 R27 2.04484 -0.00003 0.00004 -0.00008 -0.00003 2.04481 R28 2.73513 0.00007 -0.00074 0.00009 -0.00065 2.73448 R29 2.55540 0.00021 0.00036 0.00039 0.00076 2.55616 R30 2.05750 -0.00007 0.00031 -0.00023 0.00008 2.05758 R31 2.52891 0.00000 -0.00026 0.00040 0.00014 2.52905 R32 2.79127 0.00009 0.00007 0.00010 0.00017 2.79144 R33 2.05066 -0.00008 0.00007 -0.00017 -0.00010 2.05056 R34 2.58416 0.00001 -0.00009 0.00009 -0.00000 2.58416 R35 2.04133 -0.00009 0.00016 -0.00024 -0.00009 2.04124 R36 2.78899 0.00005 -0.00020 0.00020 -0.00000 2.78898 R37 2.64653 0.00014 -0.00009 0.00022 0.00012 2.64666 R38 2.64561 0.00011 0.00047 -0.00012 0.00035 2.64595 R39 2.61804 0.00002 -0.00043 0.00028 -0.00014 2.61789 R40 2.04932 -0.00013 0.00019 -0.00032 -0.00014 2.04919 R41 2.64519 0.00007 0.00028 -0.00007 0.00022 2.64540 R42 2.04859 -0.00009 0.00018 -0.00025 -0.00007 2.04852 R43 2.64386 0.00010 0.00010 0.00006 0.00017 2.64402 R44 2.71243 -0.00014 -0.00017 -0.00011 -0.00028 2.71215 R45 2.61918 -0.00002 -0.00049 0.00024 -0.00025 2.61893 R46 2.04882 -0.00008 0.00025 -0.00027 -0.00002 2.04880 R47 2.04731 -0.00007 -0.00003 -0.00009 -0.00012 2.04719 A1 1.55417 0.00006 0.00038 -0.00022 0.00016 1.55433 A2 1.86425 0.00006 -0.00025 0.00052 0.00027 1.86452 A3 1.79465 -0.00017 0.00160 -0.00121 0.00039 1.79504 A4 1.79388 0.00002 0.00072 -0.00052 0.00021 1.79409 A5 1.90991 0.00017 -0.00057 0.00050 -0.00007 1.90984 A6 2.09725 -0.00017 -0.00037 -0.00017 -0.00054 2.09671 A7 2.27586 0.00001 0.00098 -0.00035 0.00062 2.27649 A8 1.94965 -0.00008 0.00030 -0.00033 -0.00003 1.94962 A9 2.00008 0.00002 -0.00118 0.00084 -0.00034 1.99975 A10 2.15898 0.00003 0.00062 -0.00029 0.00033 2.15931 A11 2.12412 -0.00005 0.00056 -0.00055 0.00001 2.12413 A12 1.92623 -0.00002 -0.00058 0.00037 -0.00020 1.92602 A13 2.21223 0.00010 0.00026 0.00016 0.00042 2.21265 A14 2.14472 -0.00008 0.00031 -0.00053 -0.00022 2.14450 A15 1.92502 -0.00016 -0.00069 0.00009 -0.00060 1.92442 A16 1.88867 0.00005 0.00037 0.00012 0.00050 1.88917 A17 1.90599 0.00008 0.00021 0.00001 0.00022 1.90622 A18 1.96079 0.00008 0.00033 0.00028 0.00061 1.96140 A19 1.87691 -0.00001 -0.00083 -0.00001 -0.00084 1.87607 A20 1.90594 -0.00005 0.00062 -0.00051 0.00011 1.90605 A21 1.97615 0.00002 -0.00100 0.00045 -0.00055 1.97560 A22 2.00626 -0.00006 -0.00058 -0.00013 -0.00070 2.00556 A23 2.00800 -0.00002 0.00055 -0.00009 0.00046 2.00846 A24 2.11328 0.00003 0.00086 -0.00038 0.00048 2.11376 A25 2.10978 0.00005 0.00060 0.00013 0.00074 2.11052 A26 2.02783 0.00011 -0.00130 0.00024 -0.00106 2.02677 A27 2.16871 -0.00011 -0.00085 -0.00013 -0.00097 2.16774 A28 1.95153 -0.00004 0.00121 -0.00040 0.00080 1.95233 A29 2.07233 0.00005 0.00002 0.00047 0.00049 2.07282 A30 2.09170 0.00002 0.00042 0.00018 0.00059 2.09230 A31 2.09689 0.00014 0.00004 0.00032 0.00037 2.09726 A32 2.08315 -0.00008 0.00025 -0.00026 -0.00002 2.08313 A33 2.10298 -0.00006 -0.00030 -0.00004 -0.00035 2.10264 A34 2.10850 -0.00005 0.00063 -0.00055 0.00007 2.10857 A35 2.07442 0.00011 0.00003 0.00026 0.00028 2.07471 A36 2.08441 -0.00006 -0.00066 0.00018 -0.00047 2.08394 A37 2.04102 -0.00010 0.00150 -0.00035 0.00115 2.04217 A38 2.06099 0.00005 -0.00083 0.00027 -0.00057 2.06042 A39 2.16729 0.00005 -0.00034 -0.00002 -0.00037 2.16692 A40 2.12060 -0.00002 -0.00116 -0.00028 -0.00144 2.11916 A41 2.06085 -0.00013 -0.00090 -0.00007 -0.00097 2.05988 A42 2.11246 0.00007 -0.00017 -0.00031 -0.00048 2.11198 A43 2.10515 0.00006 0.00116 0.00043 0.00159 2.10674 A44 2.19280 0.00006 -0.00041 0.00028 -0.00013 2.19267 A45 2.02852 -0.00012 0.00014 -0.00041 -0.00028 2.02824 A46 2.12873 -0.00003 -0.00047 0.00005 -0.00042 2.12831 A47 1.92808 -0.00003 0.00033 -0.00054 -0.00020 1.92788 A48 1.94647 0.00004 0.00023 0.00013 0.00037 1.94684 A49 1.99237 -0.00005 -0.00036 0.00022 -0.00014 1.99222 A50 2.19547 -0.00001 -0.00023 -0.00003 -0.00026 2.19521 A51 2.09523 0.00006 0.00058 -0.00018 0.00039 2.09563 A52 1.93167 0.00001 -0.00048 0.00034 -0.00015 1.93152 A53 2.10264 -0.00005 0.00115 -0.00076 0.00039 2.10302 A54 2.24881 0.00003 -0.00067 0.00042 -0.00024 2.24857 A55 1.99689 0.00005 0.00016 -0.00001 0.00016 1.99705 A56 2.07812 0.00003 0.00005 0.00003 0.00008 2.07820 A57 2.20814 -0.00008 -0.00021 -0.00003 -0.00024 2.20790 A58 2.11845 -0.00007 -0.00017 -0.00003 -0.00021 2.11824 A59 2.08782 0.00003 -0.00001 0.00006 0.00005 2.08786 A60 2.07692 0.00004 0.00019 -0.00003 0.00016 2.07708 A61 2.10761 -0.00003 -0.00007 -0.00001 -0.00008 2.10752 A62 2.10226 0.00006 -0.00018 0.00027 0.00009 2.10235 A63 2.07326 -0.00003 0.00024 -0.00025 -0.00001 2.07325 A64 2.08890 -0.00009 0.00012 -0.00026 -0.00014 2.08877 A65 2.09929 -0.00003 0.00018 -0.00023 -0.00005 2.09924 A66 2.09498 0.00012 -0.00030 0.00048 0.00018 2.09516 A67 2.09640 0.00017 -0.00024 0.00051 0.00027 2.09667 A68 2.09275 -0.00011 -0.00000 -0.00018 -0.00019 2.09256 A69 2.09403 -0.00007 0.00024 -0.00033 -0.00009 2.09395 A70 2.08899 -0.00013 0.00033 -0.00049 -0.00016 2.08883 A71 2.09476 0.00012 -0.00042 0.00057 0.00014 2.09490 A72 2.09943 0.00000 0.00010 -0.00008 0.00002 2.09945 A73 2.10752 0.00003 -0.00033 0.00028 -0.00005 2.10747 A74 2.07965 0.00005 -0.00015 0.00024 0.00008 2.07973 A75 2.09602 -0.00009 0.00048 -0.00052 -0.00004 2.09599 A76 3.13986 0.00015 -0.00021 0.00072 0.00051 3.14037 A77 3.14170 -0.00002 0.00001 -0.00076 -0.00075 3.14095 D1 0.00555 0.00005 0.00017 0.00027 0.00044 0.00599 D2 3.13055 0.00004 -0.00069 0.00078 0.00010 3.13064 D3 -0.00662 -0.00005 -0.00025 -0.00019 -0.00044 -0.00706 D4 3.12342 -0.00002 -0.00028 -0.00018 -0.00046 3.12295 D5 -0.86341 0.00008 0.00038 0.00174 0.00211 -0.86129 D6 1.66751 0.00008 -0.00033 0.00152 0.00119 1.66871 D7 2.89266 0.00000 -0.00005 0.00099 0.00094 2.89361 D8 -0.00750 -0.00000 0.00001 -0.00034 -0.00033 -0.00784 D9 3.13478 -0.00001 0.00028 -0.00028 -0.00000 3.13478 D10 0.00599 0.00001 -0.00024 0.00031 0.00008 0.00606 D11 -3.13101 -0.00004 0.00111 -0.00132 -0.00021 -3.13122 D12 -0.00168 0.00002 -0.00035 -0.00002 -0.00037 -0.00205 D13 3.12245 0.00000 0.00130 -0.00084 0.00045 3.12291 D14 0.00580 -0.00001 0.00021 0.00023 0.00044 0.00624 D15 -3.13647 -0.00000 -0.00005 0.00017 0.00011 -3.13636 D16 -0.00290 -0.00002 0.00039 -0.00020 0.00019 -0.00271 D17 3.13431 0.00003 -0.00089 0.00136 0.00046 3.13478 D18 -3.12467 -0.00000 -0.00146 0.00073 -0.00073 -3.12540 D19 0.01254 0.00005 -0.00274 0.00229 -0.00045 0.01209 D20 -0.82226 0.00000 -0.00414 0.00043 -0.00371 -0.82597 D21 -2.97352 -0.00003 -0.00435 -0.00005 -0.00441 -2.97793 D22 1.23676 -0.00006 -0.00543 0.00048 -0.00495 1.23181 D23 2.29771 -0.00001 -0.00212 -0.00058 -0.00270 2.29500 D24 0.14645 -0.00005 -0.00234 -0.00107 -0.00340 0.14305 D25 -1.92645 -0.00007 -0.00341 -0.00053 -0.00394 -1.93040 D26 -0.00283 -0.00004 -0.00003 -0.00027 -0.00030 -0.00313 D27 -3.12887 -0.00003 0.00077 -0.00075 0.00003 -3.12884 D28 -0.00250 -0.00000 -0.00017 0.00012 -0.00005 -0.00255 D29 -3.13588 0.00002 -0.00082 0.00092 0.00010 -3.13578 D30 1.17734 -0.00003 0.00225 -0.00055 0.00170 1.17904 D31 -1.31190 0.00001 0.00361 -0.00044 0.00318 -1.30872 D32 -2.61853 0.00002 0.00264 0.00016 0.00281 -2.61572 D33 -2.99718 -0.00002 0.00247 -0.00014 0.00233 -2.99486 D34 0.79676 0.00002 0.00383 -0.00003 0.00380 0.80057 D35 -0.50986 0.00004 0.00286 0.00057 0.00343 -0.50643 D36 -0.89949 -0.00004 0.00289 -0.00061 0.00228 -0.89722 D37 2.89446 0.00001 0.00425 -0.00050 0.00375 2.89821 D38 1.58783 0.00002 0.00328 0.00010 0.00338 1.59121 D39 -0.02659 -0.00001 0.00030 -0.00062 -0.00031 -0.02690 D40 -2.58725 0.00006 0.00177 0.00007 0.00183 -2.58541 D41 2.45225 -0.00003 -0.00122 -0.00054 -0.00175 2.45051 D42 -0.10840 0.00005 0.00024 0.00015 0.00040 -0.10801 D43 0.07568 0.00005 0.00041 0.00050 0.00091 0.07659 D44 2.67479 0.00004 0.00042 0.00051 0.00093 2.67572 D45 -2.40057 -0.00002 0.00055 -0.00042 0.00013 -2.40043 D46 0.19855 -0.00003 0.00057 -0.00041 0.00016 0.19870 D47 -2.89855 0.00007 0.00607 0.00062 0.00669 -2.89186 D48 0.26230 0.00006 0.00678 -0.00020 0.00658 0.26888 D49 -0.26742 -0.00002 0.00423 0.00008 0.00431 -0.26311 D50 2.89343 -0.00004 0.00494 -0.00075 0.00420 2.89763 D51 2.28392 0.00003 0.00696 0.00052 0.00747 2.29139 D52 -0.83842 0.00001 0.00767 -0.00031 0.00736 -0.83106 D53 0.05375 -0.00003 -0.00878 -0.00082 -0.00960 0.04415 D54 3.09214 -0.00003 -0.00778 -0.00031 -0.00809 3.08405 D55 -2.52869 -0.00001 -0.00669 -0.00034 -0.00703 -2.53573 D56 0.50970 -0.00000 -0.00569 0.00018 -0.00552 0.50418 D57 1.21049 -0.00007 -0.00930 -0.00089 -0.01020 1.20030 D58 -2.03430 -0.00007 -0.00830 -0.00038 -0.00869 -2.04299 D59 -0.22615 0.00000 -0.00150 -0.00054 -0.00203 -0.22819 D60 -2.56482 -0.00000 -0.00178 -0.00015 -0.00193 -2.56675 D61 2.27726 0.00004 0.00170 -0.00025 0.00145 2.27872 D62 -0.06140 0.00003 0.00142 0.00014 0.00156 -0.05984 D63 3.13184 -0.00001 -0.00144 0.00042 -0.00101 3.13083 D64 -0.20228 -0.00001 -0.00147 -0.00023 -0.00169 -0.20397 D65 -0.02923 -0.00000 -0.00215 0.00125 -0.00089 -0.03012 D66 2.91984 0.00001 -0.00218 0.00060 -0.00158 2.91827 D67 -2.84602 0.00002 0.00026 -0.00061 -0.00034 -2.84636 D68 0.46634 0.00000 -0.00160 0.00000 -0.00159 0.46474 D69 0.48432 0.00003 0.00023 0.00011 0.00036 0.48468 D70 -2.48651 0.00001 -0.00163 0.00073 -0.00090 -2.48740 D71 -0.24804 -0.00008 -0.00199 0.00010 -0.00188 -0.24993 D72 2.71132 -0.00007 -0.00004 -0.00053 -0.00055 2.71077 D73 2.77683 0.00005 0.00584 0.00028 0.00611 2.78295 D74 -0.25848 0.00006 0.00485 -0.00027 0.00458 -0.25390 D75 -0.05104 -0.00004 0.00258 -0.00058 0.00199 -0.04905 D76 3.07305 -0.00005 0.00167 -0.00004 0.00163 3.07468 D77 1.28035 0.00004 0.00226 0.00021 0.00248 1.28282 D78 -1.87875 0.00002 0.00136 0.00075 0.00211 -1.87663 D79 -2.67153 0.00001 0.00258 -0.00045 0.00213 -2.66940 D80 0.45256 0.00000 0.00167 0.00009 0.00177 0.45433 D81 0.00664 0.00004 0.00029 0.00009 0.00038 0.00702 D82 3.13930 0.00002 0.00100 -0.00079 0.00021 3.13951 D83 -3.12216 0.00000 0.00031 0.00009 0.00040 -3.12177 D84 0.01050 -0.00002 0.00102 -0.00079 0.00023 0.01073 D85 -2.95454 -0.00001 0.00086 -0.00019 0.00067 -2.95387 D86 0.18745 -0.00001 0.00099 -0.00028 0.00071 0.18817 D87 0.19636 0.00001 0.00012 0.00072 0.00084 0.19720 D88 -2.94484 0.00001 0.00025 0.00063 0.00089 -2.94395 D89 -3.13227 -0.00000 0.00024 -0.00015 0.00009 -3.13218 D90 0.02176 -0.00001 0.00044 -0.00037 0.00007 0.02183 D91 0.00892 -0.00000 0.00010 -0.00006 0.00004 0.00897 D92 -3.12023 -0.00001 0.00030 -0.00028 0.00003 -3.12021 D93 3.13422 0.00000 -0.00021 0.00014 -0.00007 3.13416 D94 -0.00651 0.00001 -0.00052 0.00048 -0.00004 -0.00655 D95 -0.00698 0.00000 -0.00008 0.00006 -0.00002 -0.00700 D96 3.13547 0.00001 -0.00039 0.00040 0.00001 3.13548 D97 -0.00473 -0.00000 0.00002 -0.00005 -0.00003 -0.00476 D98 -3.14012 -0.00000 0.00001 -0.00003 -0.00002 -3.14014 D99 3.12463 0.00001 -0.00019 0.00017 -0.00001 3.12462 D100 -0.01076 0.00000 -0.00019 0.00019 -0.00000 -0.01076 D101 -0.00152 0.00000 -0.00016 0.00016 -0.00000 -0.00152 D102 -3.13987 0.00000 -0.00025 0.00020 -0.00005 -3.13993 D103 3.13389 0.00000 -0.00015 0.00014 -0.00001 3.13388 D104 -0.00446 0.00000 -0.00024 0.00018 -0.00006 -0.00453 D105 0.00343 -0.00000 0.00018 -0.00016 0.00002 0.00345 D106 -3.13989 -0.00000 0.00011 -0.00013 -0.00002 -3.13991 D107 -3.14140 -0.00000 0.00027 -0.00020 0.00007 -3.14133 D108 -0.00154 -0.00000 0.00020 -0.00017 0.00003 -0.00151 D109 0.00088 0.00000 -0.00006 0.00005 -0.00001 0.00087 D110 -3.14158 -0.00001 0.00025 -0.00029 -0.00004 3.14156 D111 -3.13898 0.00000 0.00001 0.00002 0.00003 -3.13895 D112 0.00174 -0.00001 0.00032 -0.00032 0.00000 0.00175 Item Value Threshold Converged? Maximum Force 0.000481 0.000002 NO RMS Force 0.000084 0.000001 NO Maximum Displacement 0.030709 0.000006 NO RMS Displacement 0.004470 0.000004 NO Predicted change in Energy=-4.187116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727917 5.241497 7.311121 2 9 0 -1.093054 8.019529 3.914210 3 9 0 3.928838 9.704690 4.034433 4 8 0 3.116413 5.631330 4.848410 5 1 0 3.277872 5.420320 3.906755 6 7 0 5.232412 7.477426 0.927419 7 7 0 4.341311 6.058125 2.430905 8 7 0 4.960291 7.085387 3.060991 9 7 0 2.064411 7.506111 8.469774 10 7 0 -0.541427 9.411914 15.370760 11 6 0 4.528909 6.342186 1.154519 12 6 0 5.481454 7.918527 2.149294 13 6 0 4.960173 7.157294 4.512227 14 6 0 3.561225 6.917202 5.050332 15 6 0 2.449478 8.026839 4.949283 16 6 0 1.088478 7.556075 4.618379 17 6 0 0.144327 8.434522 4.229794 18 6 0 0.388289 9.852794 4.380991 19 6 0 1.677336 10.261351 4.347390 20 6 0 2.688001 9.392150 4.466264 21 6 0 3.118218 7.539052 6.303893 22 6 0 2.336694 6.872928 7.365740 23 6 0 1.067509 5.465641 8.877255 24 6 0 1.344530 6.721269 9.342714 25 6 0 0.941207 7.283098 10.646501 26 6 0 0.407945 6.472140 11.656213 27 6 0 0.023228 7.014776 12.871399 28 6 0 0.173961 8.388290 13.095937 29 6 0 0.712317 9.208150 12.098117 30 6 0 1.091540 8.654503 10.885548 31 6 0 -0.221161 8.955064 14.353897 32 1 0 4.145182 5.707257 0.369254 33 1 0 6.018976 8.816265 2.415360 34 1 0 0.854708 6.503434 4.708730 35 1 0 -0.446886 10.487874 4.672022 36 1 0 3.762402 8.312635 6.708941 37 1 0 0.510454 4.673486 9.355761 38 1 0 0.299635 5.404034 11.503553 39 1 0 -0.387388 6.379717 13.648071 40 1 0 0.829769 10.271442 12.274349 41 1 0 1.509080 9.283131 10.108320 42 1 0 5.355219 8.126044 4.804714 43 1 0 5.605207 6.370498 4.911461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.216737 0.000000 3 F 5.958257 5.298455 0.000000 4 O 2.853915 4.929081 4.232595 0.000000 5 H 3.744869 5.085365 4.335422 0.978421 0.000000 6 N 7.617907 7.016147 4.039003 4.822830 4.114408 7 N 5.595821 5.964866 4.004856 2.743513 1.927649 8 N 5.649050 6.184140 2.978630 2.951107 2.513622 9 N 2.565966 5.566538 5.289809 4.211388 5.161797 10 N 9.354148 11.554028 12.189392 11.764032 12.725693 11 C 6.852796 6.483505 4.467709 4.018120 3.160653 12 C 6.920982 6.808031 3.025681 4.255575 3.766362 13 C 4.685250 6.143503 2.789474 2.416824 2.492752 14 C 3.358597 4.916118 2.989529 1.375535 1.904917 15 C 3.722507 3.690659 2.416741 2.488663 2.926951 16 C 3.607910 2.338745 3.609041 2.805366 3.140271 17 C 4.711448 1.342730 3.996751 4.132053 4.359916 18 C 5.625329 2.402732 3.560551 5.047960 5.312383 19 C 5.829682 3.590052 2.340315 4.874326 5.117758 20 C 5.122782 4.060201 1.350494 3.804384 4.054186 21 C 2.868136 4.865826 3.239991 2.399549 3.203246 22 C 1.742171 4.999092 4.653107 2.913156 3.867875 23 C 1.714397 5.985164 7.043413 4.522947 5.440003 24 C 2.542456 6.090644 6.614929 4.952404 5.914383 25 C 3.988960 7.071371 7.649149 6.409190 7.372524 26 C 4.704959 8.036543 8.996533 7.374886 8.330481 27 C 6.080064 9.082227 10.029028 8.709195 9.669532 28 C 6.766180 9.276067 9.896609 9.180444 10.143184 29 C 6.299294 8.464544 8.695720 8.433953 9.382331 30 C 4.982983 7.333157 7.489387 7.048881 7.996470 31 C 8.196961 10.517722 11.147904 10.608529 11.570670 32 H 7.365434 6.734421 5.427690 4.596409 3.653557 33 H 7.427020 7.311793 2.789153 4.948578 4.611979 34 H 3.021162 2.592987 4.489208 2.428041 2.772728 35 H 6.262514 2.661680 4.490752 6.026129 6.335579 36 H 3.732779 5.609981 3.019687 3.326902 4.056168 37 H 2.446509 6.586176 8.081763 5.293836 6.156950 38 H 4.432031 8.147302 9.351712 7.230272 8.159749 39 H 6.776946 9.896211 11.050217 9.501091 10.452168 40 H 7.123247 8.869063 8.821658 9.050080 9.977134 41 H 4.920063 6.836285 6.551720 6.601956 7.517269 42 H 5.268777 6.510344 2.262747 3.352278 3.527413 43 H 4.697488 6.969973 3.833566 2.597007 2.707168 6 7 8 9 10 6 N 0.000000 7 N 2.251432 0.000000 8 N 2.186292 1.354773 0.000000 9 N 8.180719 6.614293 6.149639 0.000000 10 N 15.674487 14.231264 13.682544 7.618798 0.000000 11 C 1.354718 1.321001 2.091189 7.806499 15.402371 12 C 1.322713 2.200074 1.340495 7.196856 14.605220 13 C 3.609355 2.433734 1.453016 4.916228 12.379768 14 C 4.483873 2.864951 2.437856 3.778869 11.382732 15 C 4.921581 3.714444 3.279658 3.579565 10.930284 16 C 5.549914 4.196405 4.199754 3.973435 11.032426 17 C 6.140873 5.147615 5.136124 4.746166 11.204761 18 C 6.405861 5.816247 5.504920 5.003443 11.037833 19 C 5.664363 5.332615 4.745457 4.973451 11.276485 20 C 4.760632 4.241679 3.529766 4.469239 11.372670 21 C 5.777550 4.323093 3.757054 2.408866 9.955334 22 C 7.085377 5.388412 5.045717 1.301519 8.877521 23 C 9.197477 7.254257 7.183749 2.307244 7.767068 24 C 9.300784 7.562642 7.257158 1.377037 6.865402 25 C 10.626041 8.975371 8.586738 2.459565 5.389683 26 C 11.806486 10.037385 9.745654 3.737161 4.831297 27 C 13.038723 11.338648 10.982881 4.876694 3.508833 28 C 13.209482 11.685007 11.194045 5.074784 2.595073 29 C 12.174200 10.795704 10.208871 4.229653 3.510496 30 C 10.848809 9.422482 8.868655 2.846269 4.832947 31 C 14.566920 13.090689 12.564746 6.476589 1.159868 32 H 2.151073 2.100472 3.131947 8.554760 16.147259 33 H 2.150614 3.228334 2.129224 7.349219 14.533962 34 H 5.866111 4.188459 4.462008 4.076051 11.139449 35 H 7.439037 6.897254 6.588619 5.442466 10.753121 36 H 6.023661 4.870271 4.030957 2.575692 9.734396 37 H 10.059617 8.034072 8.077279 3.350152 7.729124 38 H 11.852673 9.953689 9.789051 4.091086 5.632564 39 H 13.949986 12.177390 11.881999 5.839079 3.490788 40 H 12.487698 11.268378 10.587640 4.862734 3.493813 41 H 10.070387 8.795731 8.148974 2.480126 5.649287 42 H 3.933091 3.307457 2.068697 4.964514 12.168205 43 H 4.151729 2.801458 2.085958 5.146693 12.507128 11 12 13 14 15 11 C 0.000000 12 C 2.093268 0.000000 13 C 3.482038 2.536663 0.000000 14 C 4.055170 3.620214 1.517978 0.000000 15 C 4.643525 4.128504 2.692716 1.574004 0.000000 16 C 5.030746 5.052325 3.893625 2.590216 1.477646 17 C 5.749760 5.751492 4.990336 3.827628 2.448998 18 C 6.315000 5.887460 5.308961 4.374156 2.811684 19 C 5.803942 4.979133 4.520991 3.902114 2.439573 20 C 4.864039 3.917051 3.187390 2.688684 1.467744 21 C 5.471616 4.794745 2.597808 1.467777 1.587488 22 C 6.608082 6.180138 3.886650 2.619647 2.680204 23 C 8.508247 8.412195 6.088350 4.792807 4.888613 24 C 8.793776 8.384083 6.049513 4.834943 4.714621 25 C 10.190909 9.655058 7.334660 6.189950 5.940229 26 C 11.282057 10.872628 8.498751 7.333412 7.181077 27 C 12.571349 12.065345 9.709249 8.584640 8.346909 28 C 12.874377 12.174529 9.904709 8.852651 8.466203 29 C 11.939114 11.107964 8.932862 7.939521 7.451110 30 C 10.576163 9.804853 7.604419 6.570183 6.121862 31 C 14.269333 13.510979 11.266617 10.247714 9.820421 32 H 1.080288 3.137496 4.464420 4.870058 5.406713 33 H 3.151363 1.079655 2.875778 4.073089 4.448064 34 H 5.114505 5.473571 4.161849 2.759190 2.218540 35 H 7.370081 6.936203 6.352526 5.381243 3.810839 36 H 5.943215 4.888849 2.755907 2.176854 2.214011 37 H 9.284013 9.336718 7.030585 5.733950 5.867013 38 H 11.219153 10.985267 8.583309 7.387267 7.379661 39 H 13.426102 13.001274 10.614363 9.476369 9.296760 40 H 12.360149 11.388201 9.327845 8.420107 7.830599 41 H 9.896417 8.999332 6.909811 5.949131 5.392428 42 H 4.145946 2.666506 1.086318 2.177164 2.911026 43 H 3.908175 3.168797 1.092934 2.120385 3.564200 16 17 18 19 20 16 C 0.000000 17 C 1.346881 0.000000 18 C 2.412785 1.447022 0.000000 19 C 2.781852 2.387729 1.352660 0.000000 20 C 2.439832 2.728232 2.346943 1.338314 0.000000 21 C 2.638389 3.734673 4.062446 3.648967 2.644984 22 C 3.093982 4.132699 4.645924 4.585477 3.857053 23 C 4.744300 5.591548 6.318611 6.624983 6.123750 24 C 4.804353 5.524280 5.944706 6.131573 5.719990 25 C 6.036097 6.567718 6.794532 7.006473 6.759787 26 C 7.153262 7.685840 8.022348 8.329968 8.088293 27 C 8.339072 8.758292 8.959612 9.270116 9.132318 28 C 8.567259 8.866313 8.839739 9.072241 9.044302 29 C 7.669246 7.926639 7.750780 7.881259 7.885579 30 C 6.362701 6.726415 6.651295 6.758152 6.655826 31 C 9.922330 10.144062 10.031759 10.268439 10.315985 32 H 5.551273 6.192624 6.884312 6.531126 5.699763 33 H 5.545374 6.160309 6.053324 4.966976 3.953890 34 H 1.082065 2.112610 3.397524 3.863834 3.429931 35 H 3.309934 2.182053 1.088827 2.160791 3.327231 36 H 3.477456 4.387652 4.379050 3.704310 2.710957 37 H 5.575502 6.368278 7.182512 7.594051 7.135452 38 H 7.256665 7.881342 8.398227 8.757982 8.434027 39 H 9.224823 9.654475 9.926868 10.287508 10.140925 40 H 8.127363 8.280034 7.916771 7.972148 8.074179 41 H 5.770536 6.094239 5.863700 5.845813 5.764940 42 H 4.308673 5.251580 5.275567 4.277325 2.971805 43 H 4.678924 5.877591 6.294761 5.557435 4.223585 21 22 23 24 25 21 C 0.000000 22 C 1.477166 0.000000 23 C 3.889297 2.424039 0.000000 24 C 3.612363 2.217164 1.367477 0.000000 25 C 4.864476 3.588735 2.539554 1.475866 0.000000 26 C 6.093539 4.721109 3.028312 2.508294 1.400550 27 C 7.279146 5.973653 4.409482 3.779366 2.421746 28 C 7.451290 6.309429 5.209375 4.270349 2.794612 29 C 6.492093 5.521526 4.950402 3.765171 2.421860 30 C 5.132564 4.136843 3.768642 2.486310 1.400177 31 C 8.829445 7.727370 6.620449 5.705539 4.229817 32 H 6.295242 7.319852 9.050776 9.454885 10.879823 33 H 5.016609 6.468541 8.803397 8.615549 9.792141 34 H 2.956438 3.064720 4.301035 4.664888 5.989364 35 H 4.905968 5.298327 6.723110 6.261936 6.920389 36 H 1.085112 2.129973 4.479890 3.913478 4.952117 37 H 4.932119 3.483228 1.080179 2.211169 2.943065 38 H 6.288019 4.840326 2.736945 2.737908 2.162645 39 H 8.220115 6.865244 5.070793 4.653203 3.404510 40 H 6.953366 6.157529 5.890033 4.632838 3.404777 41 H 4.483838 3.743764 4.035312 2.678874 2.147616 42 H 2.756133 4.152186 6.484427 6.217110 7.370246 43 H 3.080503 4.118143 6.094013 6.157306 7.448249 26 27 28 29 30 26 C 0.000000 27 C 1.385329 0.000000 28 C 2.408150 1.399886 0.000000 29 C 2.788131 2.425634 1.399158 0.000000 30 C 2.413284 2.788118 2.408037 1.385878 0.000000 31 C 3.719971 2.454026 1.435206 2.454379 3.720613 32 H 11.914170 13.228898 13.598787 12.712476 11.340345 33 H 11.062187 12.187006 12.182861 11.048529 9.800504 34 H 6.961904 8.220827 8.623302 7.870121 6.544942 35 H 8.101592 8.917018 8.703795 7.624193 6.658521 36 H 6.254224 7.324053 7.326415 6.256851 4.969348 37 H 2.921942 4.251910 5.282226 5.303248 4.304231 38 H 1.084383 2.131172 3.384858 3.872352 3.402146 39 H 2.146764 1.084032 2.157390 3.407601 3.872134 40 H 3.872302 3.407764 2.156699 1.084179 2.147506 41 H 3.392661 3.871409 3.392513 2.144702 1.083327 42 H 8.611270 9.733265 9.780521 8.713278 7.445453 43 H 8.515489 9.743419 10.027740 9.145527 7.828128 31 32 33 34 35 31 C 0.000000 32 H 15.006113 0.000000 33 H 13.471720 4.166964 0.000000 34 H 10.009856 5.503832 6.105604 0.000000 35 H 9.805058 7.902860 7.049409 4.191808 0.000000 36 H 8.644469 6.864849 4.876536 3.965947 5.157403 37 H 6.621822 9.748705 9.781391 5.006208 7.527351 38 H 4.583176 11.783582 11.267184 6.905535 8.548248 39 H 2.675487 14.047184 13.158726 9.026070 9.871674 40 H 2.676159 13.174029 11.235883 8.452047 7.711813 41 H 4.596334 10.704453 8.929656 6.108231 5.901740 42 H 11.089192 5.195001 2.574100 4.785047 6.265802 43 H 11.392372 4.816971 3.519020 4.756681 7.323793 36 37 38 39 40 36 H 0.000000 37 H 5.551957 0.000000 38 H 6.590829 2.278411 0.000000 39 H 8.313150 4.705451 2.454163 0.000000 40 H 6.588704 6.321173 4.956494 4.302803 0.000000 41 H 4.192266 4.776236 4.296142 4.955426 2.475864 42 H 2.489571 7.490256 8.822852 10.687945 8.993212 43 H 3.224711 6.970521 8.516973 10.594321 9.603869 41 42 43 41 H 0.000000 42 H 6.652809 0.000000 43 H 7.229732 1.776466 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259865 0.0643809 0.0619700 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0130332003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9788803937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.002837 0.000065 -0.000192 Rot= 1.000000 -0.000011 0.000044 -0.000039 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 934. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3331 1229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2636 618. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31460828 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000047317 -0.000127737 0.000088348 2 9 -0.000256824 -0.000172804 -0.000053782 3 9 -0.000241085 -0.000096700 0.000153481 4 8 -0.000084462 -0.000126281 -0.000420421 5 1 -0.000013387 0.000053853 0.000383681 6 7 0.000084556 0.000180051 -0.000605298 7 7 0.000002699 0.000056668 0.000142564 8 7 0.000188497 -0.000074238 -0.000499342 9 7 0.000023661 0.000142199 0.000167350 10 7 -0.000032764 0.000122488 0.000180059 11 6 -0.000009502 -0.000147431 0.000300468 12 6 -0.000224518 0.000006742 0.000535696 13 6 -0.000159884 0.000092646 0.000018972 14 6 0.000444024 0.000013100 0.000019356 15 6 -0.000176613 0.000012216 0.000362677 16 6 -0.000005188 0.000195946 -0.000029640 17 6 0.000346214 0.000049857 0.000008456 18 6 -0.000248400 0.000079880 0.000058662 19 6 0.000093724 0.000053053 -0.000134286 20 6 0.000287302 -0.000023559 -0.000100373 21 6 -0.000148325 -0.000029338 -0.000192132 22 6 0.000018017 -0.000058038 -0.000084960 23 6 -0.000042020 0.000042864 -0.000042874 24 6 0.000058188 -0.000047970 -0.000012010 25 6 -0.000000288 0.000134269 -0.000019290 26 6 0.000029739 -0.000164590 -0.000103350 27 6 -0.000105014 0.000043577 0.000287066 28 6 0.000049553 -0.000087212 -0.000137872 29 6 -0.000016477 0.000293869 0.000160743 30 6 0.000015683 -0.000194913 -0.000092207 31 6 0.000016470 -0.000173522 -0.000197119 32 1 0.000009038 0.000022119 0.000040300 33 1 0.000022245 -0.000078199 0.000036332 34 1 0.000010649 0.000011488 -0.000016162 35 1 0.000071653 -0.000027446 0.000017350 36 1 -0.000006389 -0.000008179 -0.000081643 37 1 0.000050923 0.000001790 -0.000081116 38 1 -0.000011839 0.000082704 0.000038500 39 1 0.000030219 0.000003560 -0.000077458 40 1 0.000006319 -0.000073532 -0.000049533 41 1 -0.000026266 0.000027219 0.000038026 42 1 0.000054204 -0.000075298 0.000003149 43 1 -0.000057015 0.000064828 -0.000010372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605298 RMS 0.000156290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383188 RMS 0.000076387 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.16D-06 DEPred=-4.19D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 5.0454D-01 9.4027D-02 Trust test= 1.23D+00 RLast= 3.13D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00646 0.01048 0.01090 0.01122 Eigenvalues --- 0.01450 0.01525 0.01619 0.01648 0.01696 Eigenvalues --- 0.01787 0.01815 0.01836 0.01940 0.02065 Eigenvalues --- 0.02099 0.02105 0.02130 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02215 0.02217 Eigenvalues --- 0.02296 0.02377 0.02389 0.02473 0.02482 Eigenvalues --- 0.02526 0.02568 0.02620 0.02825 0.02929 Eigenvalues --- 0.03695 0.04636 0.05223 0.05697 0.06415 Eigenvalues --- 0.06728 0.09152 0.09360 0.10845 0.12579 Eigenvalues --- 0.12768 0.15838 0.15941 0.15995 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16041 0.16076 Eigenvalues --- 0.16624 0.17633 0.17987 0.20427 0.20889 Eigenvalues --- 0.22017 0.22790 0.22998 0.23190 0.23339 Eigenvalues --- 0.23848 0.24143 0.24290 0.24344 0.24635 Eigenvalues --- 0.24918 0.24997 0.25000 0.25590 0.25925 Eigenvalues --- 0.29164 0.30072 0.30493 0.30987 0.32498 Eigenvalues --- 0.33050 0.33466 0.34233 0.34508 0.35005 Eigenvalues --- 0.35019 0.35162 0.35215 0.35316 0.35385 Eigenvalues --- 0.35427 0.35437 0.35562 0.35658 0.35722 Eigenvalues --- 0.35919 0.35965 0.36396 0.38529 0.40315 Eigenvalues --- 0.41937 0.42549 0.43195 0.45834 0.46373 Eigenvalues --- 0.46784 0.47924 0.48269 0.49265 0.49322 Eigenvalues --- 0.50298 0.51179 0.52092 0.53222 0.54287 Eigenvalues --- 0.55186 0.56786 0.57643 0.59374 0.61967 Eigenvalues --- 0.63452 0.72609 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.59741471D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30518 0.14414 -0.18800 -0.20500 -0.10444 RFO-DIIS coefs: -0.13020 0.18962 0.02187 -0.00427 -0.02889 Iteration 1 RMS(Cart)= 0.00450845 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29223 0.00007 0.00028 0.00005 0.00033 3.29255 R2 3.23974 -0.00009 0.00005 -0.00021 -0.00017 3.23957 R3 2.53739 0.00030 -0.00085 0.00066 -0.00020 2.53719 R4 2.55206 -0.00029 0.00121 -0.00070 0.00051 2.55257 R5 1.84895 -0.00038 0.00002 -0.00042 -0.00039 1.84855 R6 2.59939 0.00011 -0.00007 0.00009 0.00002 2.59940 R7 2.56005 0.00024 0.00005 0.00027 0.00032 2.56037 R8 2.49957 0.00034 -0.00048 0.00058 0.00010 2.49966 R9 2.56015 -0.00024 0.00066 -0.00054 0.00012 2.56027 R10 2.49633 -0.00008 -0.00014 -0.00002 -0.00016 2.49617 R11 2.53317 -0.00027 0.00047 -0.00050 -0.00003 2.53314 R12 2.74580 0.00005 -0.00025 0.00017 -0.00008 2.74572 R13 2.45951 0.00018 -0.00025 0.00027 0.00002 2.45954 R14 2.60222 0.00001 0.00049 -0.00022 0.00028 2.60250 R15 2.19183 0.00022 0.00001 0.00010 0.00011 2.19194 R16 2.04145 -0.00004 -0.00003 -0.00005 -0.00008 2.04137 R17 2.04025 -0.00005 -0.00006 -0.00004 -0.00011 2.04014 R18 2.86856 -0.00007 0.00057 -0.00028 0.00029 2.86885 R19 2.05284 -0.00005 -0.00018 -0.00008 -0.00027 2.05258 R20 2.06535 -0.00008 -0.00030 -0.00000 -0.00030 2.06504 R21 2.97444 0.00010 0.00071 0.00089 0.00160 2.97603 R22 2.77370 -0.00002 -0.00063 0.00006 -0.00057 2.77313 R23 2.79235 -0.00010 -0.00102 -0.00012 -0.00113 2.79121 R24 2.77363 -0.00006 -0.00037 -0.00007 -0.00044 2.77320 R25 2.99992 -0.00010 0.00033 -0.00044 -0.00011 2.99981 R26 2.54524 -0.00008 0.00058 -0.00027 0.00031 2.54554 R27 2.04481 -0.00002 -0.00003 -0.00000 -0.00004 2.04477 R28 2.73448 0.00006 -0.00065 0.00002 -0.00063 2.73385 R29 2.55616 0.00015 0.00062 0.00021 0.00084 2.55700 R30 2.05758 -0.00007 0.00018 -0.00016 0.00002 2.05761 R31 2.52905 0.00008 -0.00008 0.00034 0.00026 2.52930 R32 2.79144 0.00004 0.00015 0.00002 0.00017 2.79161 R33 2.05056 -0.00004 -0.00010 -0.00001 -0.00012 2.05045 R34 2.58416 0.00003 -0.00006 0.00006 -0.00000 2.58416 R35 2.04124 -0.00006 -0.00001 -0.00011 -0.00012 2.04112 R36 2.78898 0.00005 -0.00010 0.00013 0.00003 2.78901 R37 2.64666 0.00007 0.00012 0.00003 0.00015 2.64680 R38 2.64595 -0.00005 0.00063 -0.00036 0.00027 2.64622 R39 2.61789 0.00012 -0.00041 0.00035 -0.00006 2.61784 R40 2.04919 -0.00009 -0.00007 -0.00012 -0.00019 2.04900 R41 2.64540 -0.00004 0.00041 -0.00024 0.00017 2.64557 R42 2.04852 -0.00007 0.00001 -0.00012 -0.00012 2.04841 R43 2.64402 0.00003 0.00023 -0.00007 0.00016 2.64419 R44 2.71215 -0.00003 -0.00039 0.00013 -0.00026 2.71188 R45 2.61893 0.00010 -0.00053 0.00036 -0.00016 2.61877 R46 2.04880 -0.00008 0.00009 -0.00018 -0.00009 2.04871 R47 2.04719 -0.00002 -0.00016 0.00004 -0.00012 2.04707 A1 1.55433 -0.00002 0.00051 -0.00036 0.00014 1.55447 A2 1.86452 0.00002 -0.00021 0.00042 0.00021 1.86473 A3 1.79504 -0.00031 0.00112 -0.00098 0.00014 1.79518 A4 1.79409 -0.00006 0.00050 -0.00037 0.00013 1.79422 A5 1.90984 0.00018 -0.00024 0.00030 0.00006 1.90990 A6 2.09671 -0.00015 -0.00058 0.00005 -0.00053 2.09618 A7 2.27649 -0.00003 0.00084 -0.00037 0.00048 2.27696 A8 1.94962 -0.00008 0.00012 -0.00021 -0.00009 1.94953 A9 1.99975 0.00014 -0.00086 0.00067 -0.00019 1.99956 A10 2.15931 -0.00006 0.00062 -0.00037 0.00025 2.15956 A11 2.12413 -0.00008 0.00024 -0.00030 -0.00006 2.12407 A12 1.92602 0.00005 -0.00051 0.00038 -0.00014 1.92589 A13 2.21265 0.00002 0.00052 -0.00007 0.00045 2.21309 A14 2.14450 -0.00008 -0.00001 -0.00030 -0.00031 2.14420 A15 1.92442 -0.00003 -0.00074 0.00033 -0.00042 1.92400 A16 1.88917 0.00003 0.00060 -0.00010 0.00050 1.88967 A17 1.90622 -0.00000 0.00036 -0.00022 0.00014 1.90636 A18 1.96140 0.00003 0.00063 -0.00002 0.00061 1.96200 A19 1.87607 0.00000 -0.00111 0.00035 -0.00077 1.87530 A20 1.90605 -0.00003 0.00027 -0.00035 -0.00008 1.90597 A21 1.97560 0.00001 -0.00066 0.00032 -0.00035 1.97525 A22 2.00556 0.00000 -0.00088 0.00016 -0.00073 2.00483 A23 2.00846 -0.00003 0.00048 -0.00018 0.00029 2.00875 A24 2.11376 -0.00001 0.00067 -0.00036 0.00031 2.11407 A25 2.11052 0.00006 0.00074 0.00012 0.00086 2.11137 A26 2.02677 0.00010 -0.00110 0.00006 -0.00104 2.02573 A27 2.16774 -0.00008 -0.00110 0.00002 -0.00108 2.16666 A28 1.95233 -0.00005 0.00099 -0.00028 0.00070 1.95302 A29 2.07282 0.00005 0.00023 0.00050 0.00073 2.07355 A30 2.09230 0.00002 0.00070 -0.00005 0.00064 2.09294 A31 2.09726 0.00010 0.00033 0.00009 0.00043 2.09768 A32 2.08313 -0.00005 -0.00002 -0.00004 -0.00006 2.08307 A33 2.10264 -0.00005 -0.00032 -0.00004 -0.00036 2.10228 A34 2.10857 -0.00011 0.00048 -0.00058 -0.00010 2.10846 A35 2.07471 0.00010 0.00021 0.00016 0.00037 2.07507 A36 2.08394 0.00002 -0.00070 0.00032 -0.00037 2.08357 A37 2.04217 -0.00009 0.00119 -0.00016 0.00103 2.04320 A38 2.06042 0.00007 -0.00068 0.00025 -0.00044 2.05998 A39 2.16692 0.00002 -0.00018 -0.00021 -0.00040 2.16652 A40 2.11916 -0.00003 -0.00119 -0.00026 -0.00146 2.11770 A41 2.05988 -0.00009 -0.00106 0.00007 -0.00099 2.05889 A42 2.11198 0.00004 -0.00020 -0.00029 -0.00049 2.11149 A43 2.10674 0.00005 0.00138 0.00027 0.00164 2.10838 A44 2.19267 0.00006 -0.00043 0.00038 -0.00005 2.19262 A45 2.02824 -0.00011 -0.00027 -0.00020 -0.00047 2.02777 A46 2.12831 0.00001 -0.00052 0.00016 -0.00035 2.12796 A47 1.92788 -0.00008 0.00032 -0.00067 -0.00035 1.92753 A48 1.94684 0.00004 0.00049 -0.00007 0.00042 1.94726 A49 1.99222 0.00001 -0.00042 0.00030 -0.00012 1.99210 A50 2.19521 0.00001 -0.00036 0.00011 -0.00025 2.19496 A51 2.09563 -0.00002 0.00077 -0.00040 0.00037 2.09600 A52 1.93152 0.00008 -0.00053 0.00044 -0.00009 1.93143 A53 2.10302 -0.00011 0.00092 -0.00075 0.00018 2.10320 A54 2.24857 0.00003 -0.00039 0.00031 -0.00008 2.24848 A55 1.99705 0.00001 0.00032 -0.00017 0.00016 1.99721 A56 2.07820 0.00000 0.00014 -0.00004 0.00010 2.07830 A57 2.20790 -0.00001 -0.00046 0.00020 -0.00026 2.20765 A58 2.11824 -0.00001 -0.00039 0.00018 -0.00022 2.11803 A59 2.08786 0.00001 0.00008 -0.00002 0.00007 2.08793 A60 2.07708 -0.00000 0.00031 -0.00016 0.00015 2.07723 A61 2.10752 -0.00000 -0.00015 0.00006 -0.00009 2.10743 A62 2.10235 0.00004 0.00007 0.00008 0.00015 2.10250 A63 2.07325 -0.00003 0.00008 -0.00014 -0.00006 2.07319 A64 2.08877 -0.00005 -0.00012 -0.00006 -0.00018 2.08858 A65 2.09924 -0.00002 -0.00003 -0.00008 -0.00011 2.09913 A66 2.09516 0.00007 0.00015 0.00014 0.00030 2.09546 A67 2.09667 0.00010 0.00027 0.00011 0.00038 2.09705 A68 2.09256 -0.00005 -0.00021 0.00000 -0.00021 2.09236 A69 2.09395 -0.00004 -0.00006 -0.00011 -0.00017 2.09378 A70 2.08883 -0.00009 -0.00009 -0.00019 -0.00028 2.08855 A71 2.09490 0.00008 0.00006 0.00022 0.00028 2.09519 A72 2.09945 0.00000 0.00003 -0.00003 -0.00000 2.09945 A73 2.10747 0.00005 -0.00021 0.00024 0.00003 2.10750 A74 2.07973 0.00002 0.00013 0.00003 0.00016 2.07989 A75 2.09599 -0.00007 0.00008 -0.00027 -0.00018 2.09580 A76 3.14037 0.00010 0.00012 0.00026 0.00038 3.14075 A77 3.14095 0.00003 -0.00013 0.00080 0.00068 3.14163 D1 0.00599 0.00003 0.00070 -0.00028 0.00042 0.00642 D2 3.13064 0.00002 -0.00038 0.00055 0.00018 3.13082 D3 -0.00706 -0.00002 -0.00074 0.00034 -0.00040 -0.00746 D4 3.12295 -0.00001 -0.00039 0.00004 -0.00034 3.12261 D5 -0.86129 0.00006 0.00162 0.00090 0.00252 -0.85878 D6 1.66871 0.00006 0.00061 0.00094 0.00156 1.67027 D7 2.89361 -0.00002 0.00059 0.00048 0.00106 2.89467 D8 -0.00784 0.00002 0.00009 0.00010 0.00019 -0.00765 D9 3.13478 -0.00001 0.00005 -0.00015 -0.00010 3.13468 D10 0.00606 -0.00000 -0.00013 0.00006 -0.00007 0.00599 D11 -3.13122 -0.00004 -0.00018 -0.00052 -0.00071 -3.13193 D12 -0.00205 0.00003 -0.00008 0.00024 0.00016 -0.00189 D13 3.12291 0.00001 0.00135 -0.00091 0.00044 3.12334 D14 0.00624 -0.00003 -0.00001 -0.00021 -0.00022 0.00602 D15 -3.13636 -0.00000 0.00003 0.00004 0.00006 -3.13630 D16 -0.00271 -0.00002 0.00014 -0.00020 -0.00005 -0.00276 D17 3.13478 0.00002 0.00019 0.00036 0.00055 3.13533 D18 -3.12540 0.00001 -0.00146 0.00110 -0.00036 -3.12575 D19 0.01209 0.00005 -0.00141 0.00166 0.00025 0.01234 D20 -0.82597 -0.00000 -0.00425 0.00004 -0.00421 -0.83018 D21 -2.97793 -0.00004 -0.00496 -0.00007 -0.00503 -2.98295 D22 1.23181 -0.00002 -0.00583 0.00053 -0.00531 1.22651 D23 2.29500 -0.00003 -0.00250 -0.00137 -0.00388 2.29113 D24 0.14305 -0.00007 -0.00320 -0.00149 -0.00469 0.13836 D25 -1.93040 -0.00004 -0.00408 -0.00089 -0.00497 -1.93537 D26 -0.00313 -0.00002 -0.00045 0.00013 -0.00032 -0.00345 D27 -3.12884 -0.00002 0.00057 -0.00065 -0.00008 -3.12892 D28 -0.00255 0.00000 -0.00014 0.00014 -0.00000 -0.00255 D29 -3.13578 0.00002 -0.00047 0.00072 0.00026 -3.13552 D30 1.17904 -0.00005 0.00135 -0.00029 0.00106 1.18010 D31 -1.30872 -0.00005 0.00307 -0.00056 0.00251 -1.30621 D32 -2.61572 0.00000 0.00231 0.00004 0.00236 -2.61336 D33 -2.99486 -0.00001 0.00202 -0.00021 0.00182 -2.99304 D34 0.80057 -0.00002 0.00374 -0.00048 0.00327 0.80383 D35 -0.50643 0.00004 0.00298 0.00013 0.00311 -0.50332 D36 -0.89722 -0.00003 0.00200 -0.00042 0.00158 -0.89563 D37 2.89821 -0.00003 0.00372 -0.00069 0.00303 2.90124 D38 1.59121 0.00002 0.00296 -0.00008 0.00288 1.59408 D39 -0.02690 -0.00006 0.00014 -0.00099 -0.00084 -0.02774 D40 -2.58541 0.00000 0.00223 -0.00051 0.00171 -2.58370 D41 2.45051 -0.00006 -0.00152 -0.00066 -0.00217 2.44833 D42 -0.10801 0.00001 0.00057 -0.00019 0.00038 -0.10763 D43 0.07659 0.00004 0.00086 0.00022 0.00108 0.07767 D44 2.67572 0.00002 0.00055 0.00041 0.00097 2.67669 D45 -2.40043 -0.00002 0.00028 -0.00030 -0.00002 -2.40045 D46 0.19870 -0.00005 -0.00003 -0.00011 -0.00013 0.19857 D47 -2.89186 0.00006 0.00667 0.00034 0.00701 -2.88485 D48 0.26888 0.00004 0.00696 -0.00040 0.00656 0.27544 D49 -0.26311 -0.00002 0.00425 0.00001 0.00426 -0.25885 D50 2.89763 -0.00004 0.00454 -0.00074 0.00381 2.90144 D51 2.29139 0.00002 0.00750 0.00025 0.00775 2.29914 D52 -0.83106 -0.00000 0.00779 -0.00049 0.00730 -0.82376 D53 0.04415 -0.00003 -0.00962 -0.00046 -0.01008 0.03406 D54 3.08405 -0.00002 -0.00842 0.00004 -0.00838 3.07566 D55 -2.53573 -0.00001 -0.00705 -0.00010 -0.00715 -2.54287 D56 0.50418 -0.00000 -0.00585 0.00041 -0.00545 0.49873 D57 1.20030 -0.00005 -0.01016 -0.00055 -0.01071 1.18958 D58 -2.04299 -0.00005 -0.00896 -0.00005 -0.00901 -2.05200 D59 -0.22819 -0.00000 -0.00148 -0.00084 -0.00232 -0.23051 D60 -2.56675 0.00001 -0.00210 -0.00008 -0.00218 -2.56892 D61 2.27872 0.00002 0.00211 -0.00064 0.00148 2.28019 D62 -0.05984 0.00003 0.00149 0.00013 0.00162 -0.05822 D63 3.13083 -0.00001 -0.00158 0.00053 -0.00105 3.12979 D64 -0.20397 -0.00000 -0.00162 -0.00004 -0.00166 -0.20562 D65 -0.03012 0.00001 -0.00187 0.00128 -0.00059 -0.03071 D66 2.91827 0.00002 -0.00192 0.00072 -0.00120 2.91707 D67 -2.84636 -0.00001 0.00057 -0.00096 -0.00038 -2.84674 D68 0.46474 0.00000 -0.00132 -0.00023 -0.00154 0.46320 D69 0.48468 0.00001 0.00058 -0.00033 0.00026 0.48494 D70 -2.48740 0.00002 -0.00131 0.00041 -0.00089 -2.48830 D71 -0.24993 -0.00003 -0.00251 0.00077 -0.00174 -0.25167 D72 2.71077 -0.00004 -0.00054 0.00003 -0.00049 2.71028 D73 2.78295 0.00003 0.00644 -0.00026 0.00618 2.78912 D74 -0.25390 0.00003 0.00525 -0.00080 0.00445 -0.24945 D75 -0.04905 -0.00006 0.00214 -0.00043 0.00170 -0.04735 D76 3.07468 -0.00006 0.00099 0.00045 0.00144 3.07612 D77 1.28282 0.00006 0.00207 0.00043 0.00250 1.28532 D78 -1.87663 0.00006 0.00092 0.00131 0.00223 -1.87440 D79 -2.66940 -0.00000 0.00262 -0.00058 0.00204 -2.66736 D80 0.45433 -0.00000 0.00147 0.00030 0.00178 0.45610 D81 0.00702 0.00002 0.00067 -0.00035 0.00032 0.00734 D82 3.13951 -0.00000 0.00102 -0.00098 0.00004 3.13955 D83 -3.12177 -0.00000 0.00026 -0.00001 0.00025 -3.12151 D84 0.01073 -0.00002 0.00062 -0.00065 -0.00003 0.01070 D85 -2.95387 -0.00000 0.00077 -0.00005 0.00072 -2.95316 D86 0.18817 -0.00000 0.00083 -0.00006 0.00077 0.18894 D87 0.19720 0.00001 0.00040 0.00061 0.00101 0.19820 D88 -2.94395 0.00001 0.00046 0.00060 0.00106 -2.94289 D89 -3.13218 -0.00000 0.00011 -0.00003 0.00008 -3.13210 D90 0.02183 -0.00000 0.00015 -0.00015 0.00000 0.02183 D91 0.00897 -0.00000 0.00005 -0.00002 0.00002 0.00899 D92 -3.12021 -0.00001 0.00009 -0.00015 -0.00005 -3.12026 D93 3.13416 0.00000 -0.00007 0.00001 -0.00006 3.13410 D94 -0.00655 0.00001 -0.00022 0.00027 0.00005 -0.00650 D95 -0.00700 0.00000 -0.00001 0.00000 -0.00000 -0.00701 D96 3.13548 0.00001 -0.00016 0.00026 0.00010 3.13558 D97 -0.00476 -0.00000 -0.00000 -0.00002 -0.00002 -0.00478 D98 -3.14014 -0.00000 -0.00002 -0.00002 -0.00004 -3.14018 D99 3.12462 0.00000 -0.00005 0.00011 0.00005 3.12468 D100 -0.01076 0.00000 -0.00007 0.00011 0.00004 -0.01073 D101 -0.00152 0.00000 -0.00007 0.00007 0.00000 -0.00151 D102 -3.13993 0.00000 -0.00018 0.00011 -0.00007 -3.14000 D103 3.13388 0.00000 -0.00006 0.00007 0.00002 3.13390 D104 -0.00453 0.00000 -0.00017 0.00011 -0.00006 -0.00458 D105 0.00345 -0.00000 0.00011 -0.00009 0.00002 0.00347 D106 -3.13991 -0.00000 0.00002 -0.00006 -0.00004 -3.13995 D107 -3.14133 -0.00000 0.00022 -0.00013 0.00009 -3.14124 D108 -0.00151 -0.00000 0.00013 -0.00010 0.00003 -0.00147 D109 0.00087 0.00000 -0.00007 0.00005 -0.00002 0.00085 D110 3.14156 -0.00001 0.00008 -0.00021 -0.00012 3.14144 D111 -3.13895 0.00000 0.00002 0.00003 0.00004 -3.13891 D112 0.00175 -0.00001 0.00017 -0.00023 -0.00006 0.00168 Item Value Threshold Converged? Maximum Force 0.000383 0.000002 NO RMS Force 0.000076 0.000001 NO Maximum Displacement 0.031542 0.000006 NO RMS Displacement 0.004507 0.000004 NO Predicted change in Energy=-3.069837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730891 5.240752 7.313683 2 9 0 -1.088845 8.018516 3.907062 3 9 0 3.935289 9.704278 4.045440 4 8 0 3.115118 5.631615 4.848968 5 1 0 3.277021 5.420534 3.907622 6 7 0 5.224007 7.481423 0.926911 7 7 0 4.339231 6.058289 2.430408 8 7 0 4.957615 7.085988 3.060505 9 7 0 2.065926 7.506087 8.471495 10 7 0 -0.544290 9.411417 15.370838 11 6 0 4.523363 6.344217 1.154023 12 6 0 5.474990 7.921478 2.148822 13 6 0 4.960611 7.155059 4.511833 14 6 0 3.561922 6.916664 5.051798 15 6 0 2.450382 8.027817 4.951981 16 6 0 1.090178 7.557197 4.620281 17 6 0 0.147632 8.434420 4.224538 18 6 0 0.392025 9.852807 4.370701 19 6 0 1.681468 10.261798 4.339825 20 6 0 2.690799 9.392127 4.467780 21 6 0 3.120200 7.538536 6.305451 22 6 0 2.338737 6.872736 7.367674 23 6 0 1.069581 5.465140 8.879304 24 6 0 1.346048 6.721005 9.344452 25 6 0 0.941766 7.282870 10.647941 26 6 0 0.409322 6.471375 11.657763 27 6 0 0.023564 7.013875 12.872644 28 6 0 0.172511 8.387778 13.096558 29 6 0 0.710045 9.208299 12.098720 30 6 0 1.090252 8.654700 10.886536 31 6 0 -0.223756 8.954358 14.354086 32 1 0 4.139037 5.709489 0.368946 33 1 0 6.011651 8.819553 2.415259 34 1 0 0.855030 6.505291 4.715264 35 1 0 -0.444204 10.489421 4.655331 36 1 0 3.765541 8.311391 6.709885 37 1 0 0.512535 4.673103 9.357873 38 1 0 0.302416 5.403175 11.505474 39 1 0 -0.386391 6.378459 13.649286 40 1 0 0.826028 10.271776 12.274530 41 1 0 1.507019 9.283700 10.109282 42 1 0 5.358886 8.121850 4.805896 43 1 0 5.603850 6.365635 4.908332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.222254 0.000000 3 F 5.955153 5.301213 0.000000 4 O 2.853713 4.925219 4.231421 0.000000 5 H 3.744875 5.080384 4.336217 0.978212 0.000000 6 N 7.616647 7.001562 4.040681 4.822005 4.113716 7 N 5.596264 5.957097 4.008084 2.744072 1.927999 8 N 5.648554 6.176240 2.978371 2.951033 2.513114 9 N 2.566032 5.572182 5.283609 4.211550 5.161901 10 N 9.353537 11.560920 12.182653 11.763840 12.725364 11 C 6.852513 6.471428 4.471704 4.017906 3.160517 12 C 6.919563 6.795937 3.024272 4.254792 3.765524 13 C 4.684659 6.140621 2.786993 2.416689 2.491611 14 C 3.358195 4.914685 2.987131 1.375545 1.904919 15 C 3.723310 3.690267 2.416047 2.488829 2.927789 16 C 3.609825 2.338726 3.610409 2.803666 3.139346 17 C 4.716888 1.342625 3.998869 4.129358 4.356262 18 C 5.632473 2.402615 3.561260 5.046031 5.308737 19 C 5.835852 3.590854 2.340341 4.873722 5.115704 20 C 5.123914 4.060409 1.350764 3.803525 4.053516 21 C 2.868192 4.868132 3.234572 2.399524 3.203140 22 C 1.742344 5.003694 4.647994 2.913251 3.867975 23 C 1.714308 5.991804 7.039092 4.522781 5.439890 24 C 2.542297 6.097331 6.609358 4.952349 5.914305 25 C 3.988765 7.078418 7.643129 6.409228 7.372491 26 C 4.704467 8.044346 8.990637 7.374701 8.330225 27 C 6.079555 9.090017 10.022944 8.709061 9.669299 28 C 6.765647 9.283006 9.890117 9.180312 10.142932 29 C 6.299217 8.470823 8.689275 8.434213 9.382463 30 C 4.983045 7.339362 7.483077 7.049209 7.996688 31 C 8.196267 10.524471 11.141284 10.608298 11.570306 32 H 7.365341 6.721653 5.432905 4.596201 3.653600 33 H 7.424774 7.299601 2.784153 4.947301 4.610713 34 H 3.019598 2.592622 4.491122 2.426764 2.773991 35 H 6.272670 2.660984 4.490921 6.025325 6.332472 36 H 3.732719 5.613078 3.011348 3.326749 4.055661 37 H 2.446494 6.592991 8.077742 5.293620 6.156807 38 H 4.431482 8.155457 9.346088 7.229976 8.159407 39 H 6.776218 9.904249 11.044087 9.500734 10.451710 40 H 7.123200 8.874594 8.815184 9.050414 9.977327 41 H 4.920460 6.841544 6.545499 6.602622 7.517816 42 H 5.268023 6.510899 2.260310 3.352256 3.526779 43 H 4.695837 6.966112 3.830825 2.595399 2.703473 6 7 8 9 10 6 N 0.000000 7 N 2.251365 0.000000 8 N 2.186220 1.354838 0.000000 9 N 8.178926 6.615041 6.149566 0.000000 10 N 15.672433 14.231900 13.682941 7.618690 0.000000 11 C 1.354887 1.320916 2.091285 7.806045 15.401515 12 C 1.322765 2.200162 1.340480 7.195170 14.603882 13 C 3.609371 2.433381 1.452974 4.917454 12.381966 14 C 4.482876 2.865781 2.437597 3.778856 11.382766 15 C 4.918611 3.715524 3.278863 3.578686 10.928632 16 C 5.543939 4.195070 4.196666 3.973229 11.031052 17 C 6.127979 5.141439 5.129247 4.751662 11.210410 18 C 6.389930 5.808918 5.496955 5.012540 11.048735 19 C 5.650491 5.327200 4.738730 4.981209 11.285406 20 C 4.754544 4.240600 3.526636 4.469603 11.372900 21 C 5.775634 4.323554 3.756403 2.409211 9.955774 22 C 7.083693 5.389053 5.045364 1.301530 8.877352 23 C 9.195934 7.254702 7.183480 2.307483 7.766447 24 C 9.299022 7.563223 7.257039 1.377183 6.865058 25 C 10.624286 8.976091 8.586908 2.459772 5.389325 26 C 11.804769 10.037873 9.745643 3.737281 4.831165 27 C 13.037015 11.339242 10.983084 4.876846 3.508794 28 C 13.207551 11.685668 11.194385 5.074801 2.594993 29 C 12.172398 10.796750 10.209573 4.229976 3.510181 30 C 10.847057 9.423550 8.869279 2.846695 4.832527 31 C 14.564913 13.091301 12.565126 6.476497 1.159927 32 H 2.151333 2.100325 3.131981 8.554347 16.146039 33 H 2.150850 3.228281 2.128986 7.346559 14.531954 34 H 5.864504 4.190469 4.461686 4.071503 11.133056 35 H 7.421441 6.889591 6.580766 5.455653 10.770061 36 H 6.021524 4.870267 4.029966 2.576912 9.736366 37 H 10.058119 8.034433 8.076979 3.350297 7.728147 38 H 11.851041 9.953987 9.788781 4.091116 5.632402 39 H 13.948188 12.177735 11.881973 5.839086 3.491061 40 H 12.485861 11.269551 10.588555 4.863070 3.493582 41 H 10.068771 8.797148 8.149958 2.480853 5.648730 42 H 3.933811 3.307707 2.068917 4.965820 12.170804 43 H 4.152225 2.798897 2.085903 5.149142 12.511613 11 12 13 14 15 11 C 0.000000 12 C 2.093555 0.000000 13 C 3.481887 2.536889 0.000000 14 C 4.055209 3.618944 1.518133 0.000000 15 C 4.642870 4.125199 2.693824 1.574848 0.000000 16 C 5.027228 5.046522 3.892779 2.589596 1.477045 17 C 5.739689 5.740422 4.988394 3.826920 2.448909 18 C 6.302791 5.873952 5.307518 4.374137 2.811638 19 C 5.794233 4.966730 4.520420 3.902939 2.440621 20 C 4.860971 3.910511 3.187235 2.688466 1.467512 21 C 5.471057 4.792624 2.598313 1.467476 1.587430 22 C 6.607676 6.178378 3.887128 2.619426 2.679972 23 C 8.507723 8.410744 6.088575 4.792545 4.888537 24 C 8.793203 8.382505 6.050428 4.834796 4.713928 25 C 10.190358 9.653651 7.336163 6.190003 5.939262 26 C 11.281403 10.871235 8.499763 7.333208 7.180247 27 C 12.570709 12.064086 9.710692 8.584583 8.345923 28 C 12.873624 12.173194 9.906716 8.852709 8.464775 29 C 11.938624 11.106803 8.935545 7.940019 7.449711 30 C 10.575745 9.803631 7.606934 6.570699 6.120611 31 C 14.268484 13.509664 11.268766 10.247737 9.818812 32 H 1.080246 3.137773 4.464097 4.870260 5.406515 33 H 3.151667 1.079598 2.875908 4.071056 4.443471 34 H 5.115178 5.471402 4.161656 2.758577 2.217943 35 H 7.356534 6.921978 6.352212 5.382456 3.811315 36 H 5.942362 4.886465 2.756216 2.176229 2.213658 37 H 9.283454 9.335327 7.030618 5.733638 5.866962 38 H 11.218488 10.983820 8.583641 7.386810 7.379077 39 H 13.425292 12.999900 10.615395 9.476056 9.295740 40 H 12.359679 11.387129 9.331032 8.420792 7.829023 41 H 9.896240 8.998298 6.913021 5.950095 5.391190 42 H 4.146596 2.667147 1.086178 2.177618 2.913688 43 H 3.906756 3.170512 1.092775 2.119831 3.564984 16 17 18 19 20 16 C 0.000000 17 C 1.347044 0.000000 18 C 2.412371 1.446690 0.000000 19 C 2.782651 2.388567 1.353104 0.000000 20 C 2.439716 2.728382 2.346489 1.338450 0.000000 21 C 2.638396 3.737508 4.067192 3.653736 2.645226 22 C 3.094439 4.137523 4.653209 4.591906 3.857546 23 C 4.745145 5.597630 6.327575 6.632435 6.124632 24 C 4.804423 5.530417 5.954540 6.139708 5.720593 25 C 6.035724 6.573950 6.805185 7.015233 6.760360 26 C 7.153232 7.692520 8.033409 8.338937 8.088991 27 C 8.338727 8.764878 8.970972 9.279367 9.133015 28 C 8.566169 8.872178 8.850711 9.081260 9.044684 29 C 7.667965 7.932082 7.761366 7.890118 7.885963 30 C 6.361640 6.731958 6.661763 6.766958 6.656273 31 C 9.920960 10.149680 10.042628 10.277388 10.316265 32 H 5.548280 6.182407 6.871770 6.521583 5.697338 33 H 5.538642 6.148864 6.039169 4.953232 3.945725 34 H 1.082046 2.112525 3.396905 3.864621 3.430032 35 H 3.309607 2.181486 1.088839 2.160981 3.326781 36 H 3.477473 4.391053 4.385015 3.710071 2.711106 37 H 5.576419 6.374307 7.191366 7.601363 7.136318 38 H 7.257152 7.888246 8.409057 8.766671 8.434764 39 H 9.224566 9.661161 9.938268 10.296719 10.141566 40 H 8.125653 8.284833 7.926816 7.980690 8.074434 41 H 5.769203 6.099133 5.873535 5.854378 5.765383 42 H 4.309890 5.252889 5.277813 4.280187 2.974326 43 H 4.677181 5.875181 6.293849 5.557730 4.223696 21 22 23 24 25 21 C 0.000000 22 C 1.477258 0.000000 23 C 3.889567 2.424275 0.000000 24 C 3.612687 2.217229 1.367476 0.000000 25 C 4.864994 3.588857 2.539401 1.475880 0.000000 26 C 6.093844 4.721080 3.027917 2.508222 1.400628 27 C 7.279592 5.973663 4.409024 3.779270 2.421726 28 C 7.451794 6.309359 5.208818 4.270085 2.794334 29 C 6.492991 5.521801 4.950267 3.765252 2.421927 30 C 5.133503 4.137209 3.768646 2.486490 1.400319 31 C 8.829900 7.727191 6.619713 5.705137 4.229400 32 H 6.294881 7.319591 9.050274 9.454293 10.879146 33 H 5.013490 6.465818 8.801138 8.613099 9.789902 34 H 2.954198 3.061320 4.297346 4.660152 5.984047 35 H 4.912799 5.308669 6.736237 6.276450 6.936444 36 H 1.085051 2.130301 4.480594 3.914616 4.953771 37 H 4.932333 3.483431 1.080116 2.211069 2.942686 38 H 6.288077 4.840207 2.736631 2.737856 2.162726 39 H 8.220334 6.865078 5.070181 4.652986 3.404414 40 H 6.954404 6.157840 5.889874 4.632899 3.404812 41 H 4.485208 3.744452 4.035542 2.679232 2.147786 42 H 2.756924 4.152625 6.484512 6.218016 7.371861 43 H 3.081583 4.119038 6.094186 6.159085 7.451138 26 27 28 29 30 26 C 0.000000 27 C 1.385299 0.000000 28 C 2.408073 1.399976 0.000000 29 C 2.788482 2.426049 1.399242 0.000000 30 C 2.413579 2.788325 2.407841 1.385792 0.000000 31 C 3.719698 2.453836 1.435067 2.454210 3.720258 32 H 11.913380 13.228039 13.597745 12.711697 11.339711 33 H 11.060014 12.185014 12.180810 11.046609 9.798463 34 H 6.956874 8.215403 8.617174 7.864013 6.539104 35 H 8.118329 8.934342 8.720755 7.640524 6.674479 36 H 6.255506 7.325677 7.328390 6.259396 4.971866 37 H 2.921289 4.251109 5.281307 5.302759 4.303915 38 H 1.084284 2.131025 3.384713 3.872605 3.402379 39 H 2.146616 1.083969 2.157602 3.407995 3.872278 40 H 3.872608 3.408168 2.156910 1.084132 2.147388 41 H 3.392920 3.871552 3.392257 2.144461 1.083263 42 H 8.612220 9.734768 9.782857 8.716500 7.448446 43 H 8.517577 9.746286 10.031728 9.150505 7.832707 31 32 33 34 35 31 C 0.000000 32 H 15.004908 0.000000 33 H 13.469746 4.167322 0.000000 34 H 10.003430 5.505314 6.102177 0.000000 35 H 9.821959 7.888406 7.034518 4.191049 0.000000 36 H 8.646486 6.864174 4.873094 3.963784 5.165942 37 H 6.620681 9.748149 9.779224 5.002803 7.540478 38 H 4.582832 11.782858 11.264946 6.901232 8.564567 39 H 2.675528 14.046154 13.156643 9.020752 9.889115 40 H 2.676227 13.173208 11.234093 8.445694 7.727422 41 H 4.595912 10.704048 8.927773 6.102466 5.916640 42 H 11.091749 5.195579 2.574497 4.786042 6.269283 43 H 11.396699 4.814792 3.521850 4.754794 7.324519 36 37 38 39 40 36 H 0.000000 37 H 5.552570 0.000000 38 H 6.591557 2.278014 0.000000 39 H 8.314449 4.704523 2.453888 0.000000 40 H 6.591594 6.320625 4.956701 4.303235 0.000000 41 H 4.195499 4.776109 4.296381 4.955508 2.475548 42 H 2.489949 7.490092 8.822892 10.688928 8.997192 43 H 3.226598 6.970263 8.517852 10.596577 9.609702 41 42 43 41 H 0.000000 42 H 6.656777 0.000000 43 H 7.235262 1.776174 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3261096 0.0643774 0.0619645 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0529222857 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2864.0187684879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.001988 0.000625 -0.000510 Rot= 1.000000 -0.000024 0.000044 -0.000008 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 446. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2759 1285. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 446. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1793 1772. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461154 A.U. after 11 cycles NFock= 11 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 -0.000045480 -0.000096737 0.000004533 2 9 -0.000315153 -0.000189139 -0.000044503 3 9 -0.000320390 -0.000079323 0.000137538 4 8 -0.000016936 -0.000029703 -0.000182395 5 1 -0.000002220 0.000014045 0.000192635 6 7 0.000079350 0.000135614 -0.000602131 7 7 0.000008456 0.000030217 0.000236523 8 7 0.000199751 -0.000193866 -0.000470952 9 7 -0.000035013 0.000070452 0.000185314 10 7 -0.000024307 0.000061109 0.000059960 11 6 0.000055652 0.000070822 0.000340106 12 6 -0.000247541 -0.000115995 0.000475419 13 6 -0.000339271 0.000097501 -0.000002783 14 6 0.000408221 -0.000108912 -0.000061407 15 6 -0.000107751 0.000109271 0.000348480 16 6 -0.000138025 0.000117928 -0.000068613 17 6 0.000511554 0.000104067 0.000086164 18 6 -0.000187032 0.000034526 -0.000053565 19 6 -0.000024636 0.000082956 -0.000003932 20 6 0.000414736 0.000009709 -0.000133327 21 6 -0.000217304 -0.000068686 -0.000134823 22 6 0.000010722 -0.000145204 -0.000018217 23 6 0.000040486 0.000124171 -0.000057365 24 6 0.000072212 0.000044380 -0.000035204 25 6 0.000004664 0.000179044 0.000000312 26 6 0.000065184 -0.000036728 -0.000146931 27 6 -0.000056936 0.000171570 0.000211011 28 6 0.000026116 -0.000126144 -0.000157957 29 6 -0.000066728 0.000152772 0.000215422 30 6 0.000008846 -0.000336175 -0.000136656 31 6 0.000006130 -0.000057656 0.000023615 32 1 0.000013562 0.000023179 0.000001479 33 1 0.000023404 -0.000029230 -0.000005044 34 1 -0.000000137 -0.000006871 -0.000040694 35 1 0.000070409 0.000001452 0.000010862 36 1 0.000007749 0.000038393 -0.000044334 37 1 0.000036134 -0.000036635 -0.000070187 38 1 -0.000005124 0.000018431 0.000013810 39 1 0.000012070 0.000009229 -0.000028996 40 1 -0.000001669 -0.000051262 -0.000020578 41 1 -0.000000396 0.000027715 -0.000012714 42 1 0.000041850 -0.000014034 0.000002873 43 1 0.000034791 -0.000006251 -0.000012750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602131 RMS 0.000155214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363097 RMS 0.000074682 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.26D-06 DEPred=-3.07D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 5.0454D-01 9.6563D-02 Trust test= 1.06D+00 RLast= 3.22D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00566 0.01053 0.01090 0.01123 Eigenvalues --- 0.01451 0.01523 0.01633 0.01683 0.01707 Eigenvalues --- 0.01787 0.01812 0.01837 0.01920 0.02075 Eigenvalues --- 0.02098 0.02106 0.02133 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02215 0.02217 Eigenvalues --- 0.02288 0.02374 0.02386 0.02472 0.02488 Eigenvalues --- 0.02525 0.02548 0.02676 0.02769 0.02942 Eigenvalues --- 0.03700 0.04649 0.05232 0.05698 0.06567 Eigenvalues --- 0.06806 0.09131 0.09334 0.10778 0.12564 Eigenvalues --- 0.12805 0.15805 0.15868 0.15975 0.15999 Eigenvalues --- 0.15999 0.16001 0.16006 0.16011 0.16145 Eigenvalues --- 0.16628 0.17553 0.17947 0.20358 0.20895 Eigenvalues --- 0.21996 0.22746 0.22948 0.23235 0.23362 Eigenvalues --- 0.23859 0.24074 0.24229 0.24373 0.24634 Eigenvalues --- 0.24910 0.24990 0.25000 0.25642 0.26030 Eigenvalues --- 0.29246 0.30057 0.30570 0.31072 0.32857 Eigenvalues --- 0.33199 0.33416 0.34253 0.34554 0.34997 Eigenvalues --- 0.35035 0.35161 0.35257 0.35329 0.35383 Eigenvalues --- 0.35426 0.35453 0.35583 0.35711 0.35732 Eigenvalues --- 0.35919 0.35969 0.36276 0.38426 0.40465 Eigenvalues --- 0.41943 0.42550 0.42615 0.45808 0.46404 Eigenvalues --- 0.46816 0.47814 0.48011 0.49329 0.49482 Eigenvalues --- 0.50203 0.51136 0.52008 0.53032 0.54205 Eigenvalues --- 0.55019 0.56791 0.57644 0.58906 0.61903 Eigenvalues --- 0.63951 0.70637 1.28377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.41087275D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47848 -0.35624 -0.11642 0.10965 -0.18269 RFO-DIIS coefs: -0.01877 -0.00501 0.14396 -0.01632 -0.03665 Iteration 1 RMS(Cart)= 0.00257048 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29255 -0.00000 0.00030 -0.00015 0.00015 3.29271 R2 3.23957 -0.00005 -0.00016 -0.00003 -0.00019 3.23938 R3 2.53719 0.00036 -0.00016 0.00044 0.00028 2.53747 R4 2.55257 -0.00036 0.00028 -0.00042 -0.00014 2.55243 R5 1.84855 -0.00019 -0.00047 0.00004 -0.00043 1.84812 R6 2.59940 0.00002 0.00016 -0.00011 0.00006 2.59946 R7 2.56037 0.00011 0.00032 -0.00000 0.00032 2.56068 R8 2.49966 0.00025 0.00011 0.00025 0.00036 2.50003 R9 2.56027 -0.00031 0.00010 -0.00029 -0.00020 2.56008 R10 2.49617 -0.00000 -0.00016 0.00006 -0.00010 2.49607 R11 2.53314 -0.00022 -0.00005 -0.00024 -0.00029 2.53285 R12 2.74572 0.00003 0.00006 -0.00001 0.00005 2.74577 R13 2.45954 0.00014 0.00005 0.00008 0.00013 2.45967 R14 2.60250 -0.00013 0.00036 -0.00028 0.00008 2.60258 R15 2.19194 0.00008 0.00012 -0.00002 0.00009 2.19204 R16 2.04137 -0.00002 -0.00011 0.00005 -0.00006 2.04131 R17 2.04014 -0.00002 -0.00013 0.00005 -0.00008 2.04007 R18 2.86885 -0.00011 0.00026 -0.00032 -0.00007 2.86879 R19 2.05258 0.00000 -0.00017 0.00003 -0.00014 2.05243 R20 2.06504 0.00002 -0.00037 0.00022 -0.00014 2.06490 R21 2.97603 0.00016 0.00034 0.00084 0.00118 2.97721 R22 2.77313 0.00002 -0.00027 0.00006 -0.00021 2.77292 R23 2.79121 -0.00001 -0.00053 0.00007 -0.00046 2.79075 R24 2.77320 0.00002 -0.00020 0.00016 -0.00003 2.77316 R25 2.99981 -0.00009 -0.00040 -0.00031 -0.00071 2.99909 R26 2.54554 -0.00014 0.00019 -0.00019 -0.00000 2.54554 R27 2.04477 0.00000 -0.00006 0.00005 -0.00001 2.04476 R28 2.73385 0.00003 -0.00006 -0.00010 -0.00016 2.73368 R29 2.55700 0.00006 0.00032 0.00003 0.00035 2.55734 R30 2.05761 -0.00005 -0.00004 -0.00004 -0.00008 2.05752 R31 2.52930 0.00012 -0.00008 0.00023 0.00014 2.52945 R32 2.79161 0.00000 0.00015 -0.00006 0.00008 2.79170 R33 2.05045 0.00002 -0.00016 0.00012 -0.00004 2.05041 R34 2.58416 0.00003 -0.00002 0.00002 -0.00001 2.58415 R35 2.04112 -0.00002 -0.00013 0.00004 -0.00008 2.04104 R36 2.78901 0.00004 0.00002 0.00003 0.00005 2.78906 R37 2.64680 -0.00001 0.00019 -0.00011 0.00008 2.64688 R38 2.64622 -0.00019 0.00035 -0.00040 -0.00005 2.64617 R39 2.61784 0.00017 -0.00012 0.00025 0.00013 2.61796 R40 2.04900 -0.00002 -0.00021 0.00008 -0.00013 2.04887 R41 2.64557 -0.00013 0.00023 -0.00027 -0.00003 2.64554 R42 2.04841 -0.00003 -0.00012 0.00001 -0.00011 2.04829 R43 2.64419 -0.00005 0.00019 -0.00015 0.00004 2.64423 R44 2.71188 0.00008 -0.00031 0.00027 -0.00004 2.71184 R45 2.61877 0.00019 -0.00022 0.00031 0.00009 2.61886 R46 2.04871 -0.00005 -0.00009 -0.00004 -0.00012 2.04859 R47 2.04707 0.00003 -0.00015 0.00011 -0.00003 2.04704 A1 1.55447 -0.00010 0.00028 -0.00030 -0.00002 1.55445 A2 1.86473 0.00003 -0.00010 0.00038 0.00028 1.86501 A3 1.79518 -0.00036 0.00009 -0.00051 -0.00042 1.79476 A4 1.79422 -0.00013 0.00007 -0.00024 -0.00017 1.79405 A5 1.90990 0.00016 0.00011 0.00014 0.00025 1.91015 A6 2.09618 -0.00012 -0.00045 0.00009 -0.00036 2.09582 A7 2.27696 -0.00004 0.00034 -0.00026 0.00008 2.27705 A8 1.94953 -0.00005 -0.00007 -0.00005 -0.00012 1.94941 A9 1.99956 0.00022 -0.00013 0.00040 0.00027 1.99982 A10 2.15956 -0.00013 0.00025 -0.00036 -0.00011 2.15945 A11 2.12407 -0.00009 -0.00012 -0.00004 -0.00016 2.12391 A12 1.92589 0.00010 -0.00014 0.00021 0.00007 1.92596 A13 2.21309 -0.00005 0.00042 -0.00025 0.00017 2.21327 A14 2.14420 -0.00005 -0.00028 0.00004 -0.00025 2.14395 A15 1.92400 0.00005 -0.00020 0.00021 0.00001 1.92402 A16 1.88967 0.00001 0.00039 -0.00011 0.00027 1.88994 A17 1.90636 -0.00007 0.00020 -0.00036 -0.00016 1.90619 A18 1.96200 -0.00001 0.00044 -0.00011 0.00033 1.96233 A19 1.87530 0.00003 -0.00068 0.00046 -0.00022 1.87508 A20 1.90597 -0.00001 -0.00016 -0.00009 -0.00026 1.90572 A21 1.97525 -0.00002 -0.00003 0.00007 0.00003 1.97528 A22 2.00483 0.00006 -0.00056 0.00028 -0.00028 2.00456 A23 2.00875 -0.00002 0.00007 -0.00023 -0.00016 2.00859 A24 2.11407 -0.00003 0.00012 -0.00002 0.00010 2.11417 A25 2.11137 0.00007 0.00053 0.00009 0.00061 2.11199 A26 2.02573 0.00006 -0.00030 -0.00020 -0.00051 2.02522 A27 2.16666 -0.00004 -0.00101 0.00027 -0.00073 2.16593 A28 1.95302 -0.00004 0.00018 -0.00010 0.00009 1.95311 A29 2.07355 0.00004 0.00052 0.00036 0.00087 2.07442 A30 2.09294 0.00001 0.00063 -0.00020 0.00042 2.09336 A31 2.09768 0.00004 0.00046 -0.00009 0.00037 2.09806 A32 2.08307 -0.00001 -0.00023 0.00013 -0.00010 2.08297 A33 2.10228 -0.00003 -0.00022 -0.00003 -0.00026 2.10202 A34 2.10846 -0.00015 0.00010 -0.00042 -0.00033 2.10814 A35 2.07507 0.00006 0.00033 0.00000 0.00034 2.07541 A36 2.08357 0.00008 -0.00044 0.00037 -0.00006 2.08351 A37 2.04320 -0.00007 0.00000 0.00005 0.00005 2.04325 A38 2.05998 0.00008 -0.00005 0.00017 0.00013 2.06011 A39 2.16652 -0.00002 0.00012 -0.00032 -0.00020 2.16633 A40 2.11770 -0.00002 -0.00011 -0.00015 -0.00026 2.11744 A41 2.05889 -0.00002 -0.00063 0.00024 -0.00039 2.05850 A42 2.11149 0.00000 0.00016 -0.00029 -0.00013 2.11135 A43 2.10838 0.00002 0.00049 0.00008 0.00058 2.10897 A44 2.19262 0.00003 -0.00017 0.00024 0.00007 2.19268 A45 2.02777 -0.00007 -0.00046 -0.00003 -0.00050 2.02728 A46 2.12796 0.00004 -0.00004 0.00018 0.00014 2.12809 A47 1.92753 -0.00010 0.00010 -0.00047 -0.00037 1.92716 A48 1.94726 0.00002 0.00032 -0.00017 0.00015 1.94741 A49 1.99210 0.00007 -0.00023 0.00024 0.00002 1.99212 A50 2.19496 0.00002 -0.00023 0.00014 -0.00009 2.19488 A51 2.09600 -0.00009 0.00044 -0.00037 0.00007 2.09607 A52 1.93143 0.00012 -0.00022 0.00031 0.00009 1.93152 A53 2.10320 -0.00014 0.00021 -0.00048 -0.00026 2.10294 A54 2.24848 0.00002 0.00001 0.00016 0.00018 2.24866 A55 1.99721 -0.00004 0.00023 -0.00020 0.00004 1.99724 A56 2.07830 -0.00002 0.00011 -0.00007 0.00005 2.07834 A57 2.20765 0.00006 -0.00035 0.00026 -0.00008 2.20756 A58 2.11803 0.00005 -0.00030 0.00023 -0.00006 2.11797 A59 2.08793 -0.00001 0.00010 -0.00005 0.00004 2.08797 A60 2.07723 -0.00004 0.00020 -0.00018 0.00002 2.07725 A61 2.10743 0.00002 -0.00012 0.00009 -0.00003 2.10740 A62 2.10250 0.00000 0.00020 -0.00007 0.00013 2.10263 A63 2.07319 -0.00002 -0.00008 -0.00001 -0.00010 2.07309 A64 2.08858 -0.00001 -0.00022 0.00010 -0.00012 2.08846 A65 2.09913 -0.00001 -0.00016 0.00003 -0.00013 2.09900 A66 2.09546 0.00001 0.00038 -0.00013 0.00025 2.09571 A67 2.09705 0.00000 0.00046 -0.00020 0.00026 2.09731 A68 2.09236 -0.00000 -0.00024 0.00014 -0.00010 2.09226 A69 2.09378 -0.00000 -0.00022 0.00006 -0.00016 2.09362 A70 2.08855 -0.00002 -0.00033 0.00008 -0.00025 2.08830 A71 2.09519 0.00003 0.00037 -0.00008 0.00028 2.09547 A72 2.09945 -0.00000 -0.00003 -0.00000 -0.00003 2.09941 A73 2.10750 0.00005 0.00001 0.00011 0.00012 2.10762 A74 2.07989 -0.00001 0.00024 -0.00010 0.00013 2.08002 A75 2.09580 -0.00004 -0.00025 -0.00001 -0.00026 2.09554 A76 3.14075 0.00007 0.00074 -0.00014 0.00060 3.14135 A77 3.14163 -0.00002 0.00020 -0.00116 -0.00097 3.14067 D1 0.00642 0.00000 0.00082 -0.00045 0.00037 0.00679 D2 3.13082 0.00001 0.00026 0.00016 0.00042 3.13124 D3 -0.00746 -0.00000 -0.00079 0.00045 -0.00034 -0.00780 D4 3.12261 0.00000 -0.00029 0.00025 -0.00003 3.12258 D5 -0.85878 0.00004 0.00226 0.00031 0.00257 -0.85621 D6 1.67027 0.00005 0.00165 0.00075 0.00240 1.67267 D7 2.89467 -0.00003 0.00127 0.00038 0.00165 2.89632 D8 -0.00765 0.00000 -0.00006 0.00034 0.00028 -0.00736 D9 3.13468 -0.00000 -0.00010 -0.00010 -0.00021 3.13447 D10 0.00599 0.00001 0.00015 0.00001 0.00016 0.00615 D11 -3.13193 -0.00002 -0.00097 0.00024 -0.00074 -3.13267 D12 -0.00189 0.00001 0.00014 0.00051 0.00065 -0.00124 D13 3.12334 -0.00002 0.00048 -0.00092 -0.00044 3.12290 D14 0.00602 -0.00001 -0.00005 -0.00053 -0.00058 0.00543 D15 -3.13630 -0.00000 -0.00001 -0.00010 -0.00010 -3.13640 D16 -0.00276 -0.00001 -0.00019 -0.00034 -0.00053 -0.00329 D17 3.13533 0.00001 0.00088 -0.00056 0.00032 3.13565 D18 -3.12575 0.00002 -0.00057 0.00129 0.00072 -3.12503 D19 0.01234 0.00004 0.00050 0.00107 0.00157 0.01391 D20 -0.83018 -0.00001 -0.00344 0.00006 -0.00338 -0.83356 D21 -2.98295 -0.00003 -0.00412 0.00014 -0.00398 -2.98693 D22 1.22651 0.00001 -0.00426 0.00053 -0.00373 1.22277 D23 2.29113 -0.00004 -0.00302 -0.00171 -0.00473 2.28640 D24 0.13836 -0.00007 -0.00370 -0.00163 -0.00533 0.13303 D25 -1.93537 -0.00002 -0.00384 -0.00124 -0.00509 -1.94045 D26 -0.00345 -0.00001 -0.00060 0.00031 -0.00029 -0.00374 D27 -3.12892 -0.00001 -0.00007 -0.00026 -0.00034 -3.12926 D28 -0.00255 0.00001 -0.00003 0.00005 0.00002 -0.00254 D29 -3.13552 0.00002 0.00015 0.00022 0.00037 -3.13515 D30 1.18010 -0.00005 -0.00050 0.00003 -0.00047 1.17964 D31 -1.30621 -0.00009 0.00042 -0.00056 -0.00014 -1.30635 D32 -2.61336 -0.00001 0.00036 -0.00017 0.00019 -2.61317 D33 -2.99304 -0.00001 0.00016 -0.00004 0.00012 -2.99292 D34 0.80383 -0.00005 0.00108 -0.00064 0.00044 0.80428 D35 -0.50332 0.00003 0.00102 -0.00024 0.00078 -0.50255 D36 -0.89563 -0.00001 -0.00022 0.00008 -0.00015 -0.89578 D37 2.90124 -0.00005 0.00070 -0.00052 0.00018 2.90142 D38 1.59408 0.00003 0.00064 -0.00013 0.00051 1.59460 D39 -0.02774 -0.00009 -0.00056 -0.00103 -0.00159 -0.02933 D40 -2.58370 -0.00004 0.00156 -0.00094 0.00062 -2.58308 D41 2.44833 -0.00007 -0.00132 -0.00050 -0.00181 2.44652 D42 -0.10763 -0.00002 0.00081 -0.00041 0.00039 -0.10723 D43 0.07767 0.00003 0.00090 0.00007 0.00098 0.07865 D44 2.67669 -0.00000 0.00031 0.00009 0.00039 2.67708 D45 -2.40045 -0.00000 0.00006 0.00018 0.00023 -2.40022 D46 0.19857 -0.00004 -0.00054 0.00019 -0.00035 0.19821 D47 -2.88485 0.00003 0.00385 0.00007 0.00392 -2.88093 D48 0.27544 0.00002 0.00348 -0.00039 0.00309 0.27852 D49 -0.25885 -0.00001 0.00161 0.00012 0.00173 -0.25712 D50 2.90144 -0.00003 0.00124 -0.00034 0.00090 2.90234 D51 2.29914 0.00000 0.00392 0.00013 0.00405 2.30319 D52 -0.82376 -0.00001 0.00356 -0.00033 0.00323 -0.82053 D53 0.03406 -0.00002 -0.00509 -0.00021 -0.00529 0.02877 D54 3.07566 -0.00002 -0.00480 0.00018 -0.00462 3.07105 D55 -2.54287 -0.00000 -0.00292 -0.00008 -0.00300 -2.54588 D56 0.49873 -0.00000 -0.00264 0.00031 -0.00233 0.49640 D57 1.18958 -0.00003 -0.00522 -0.00030 -0.00552 1.18406 D58 -2.05200 -0.00003 -0.00494 0.00009 -0.00485 -2.05685 D59 -0.23051 -0.00001 -0.00065 -0.00090 -0.00156 -0.23207 D60 -2.56892 0.00002 -0.00125 -0.00024 -0.00150 -2.57042 D61 2.28019 -0.00001 0.00169 -0.00084 0.00086 2.28105 D62 -0.05822 0.00003 0.00109 -0.00018 0.00092 -0.05730 D63 3.12979 0.00001 -0.00084 0.00037 -0.00047 3.12932 D64 -0.20562 0.00000 -0.00083 0.00009 -0.00073 -0.20636 D65 -0.03071 0.00002 -0.00047 0.00084 0.00037 -0.03034 D66 2.91707 0.00002 -0.00046 0.00056 0.00011 2.91717 D67 -2.84674 -0.00004 0.00087 -0.00104 -0.00017 -2.84691 D68 0.46320 0.00000 0.00039 -0.00045 -0.00006 0.46314 D69 0.48494 -0.00001 0.00088 -0.00072 0.00016 0.48511 D70 -2.48830 0.00003 0.00039 -0.00013 0.00027 -2.48803 D71 -0.25167 0.00002 -0.00205 0.00123 -0.00082 -0.25249 D72 2.71028 -0.00001 -0.00155 0.00066 -0.00090 2.70938 D73 2.78912 0.00000 0.00320 -0.00056 0.00264 2.79176 D74 -0.24945 -0.00000 0.00295 -0.00100 0.00195 -0.24750 D75 -0.04735 -0.00007 -0.00001 -0.00036 -0.00036 -0.04771 D76 3.07612 -0.00006 -0.00060 0.00029 -0.00031 3.07581 D77 1.28532 0.00007 0.00026 0.00039 0.00064 1.28596 D78 -1.87440 0.00008 -0.00034 0.00103 0.00069 -1.87371 D79 -2.66736 -0.00001 0.00077 -0.00040 0.00037 -2.66699 D80 0.45610 -0.00001 0.00017 0.00025 0.00042 0.45652 D81 0.00734 -0.00000 0.00065 -0.00038 0.00026 0.00760 D82 3.13955 -0.00001 0.00045 -0.00057 -0.00012 3.13943 D83 -3.12151 -0.00000 0.00008 -0.00016 -0.00007 -3.12159 D84 0.01070 -0.00002 -0.00011 -0.00035 -0.00046 0.01024 D85 -2.95316 -0.00000 0.00028 0.00011 0.00039 -2.95277 D86 0.18894 -0.00000 0.00029 0.00013 0.00042 0.18935 D87 0.19820 0.00001 0.00048 0.00031 0.00079 0.19900 D88 -2.94289 0.00001 0.00049 0.00033 0.00082 -2.94207 D89 -3.13210 0.00000 -0.00001 0.00004 0.00003 -3.13208 D90 0.02183 -0.00000 -0.00011 0.00004 -0.00008 0.02175 D91 0.00899 0.00000 -0.00002 0.00002 0.00000 0.00899 D92 -3.12026 -0.00000 -0.00013 0.00002 -0.00010 -3.12036 D93 3.13410 -0.00000 0.00003 -0.00005 -0.00002 3.13408 D94 -0.00650 0.00000 0.00011 0.00002 0.00012 -0.00638 D95 -0.00701 -0.00000 0.00004 -0.00004 0.00001 -0.00700 D96 3.13558 0.00000 0.00012 0.00003 0.00015 3.13573 D97 -0.00478 -0.00000 -0.00001 -0.00003 -0.00004 -0.00482 D98 -3.14018 -0.00000 -0.00004 0.00002 -0.00002 -3.14020 D99 3.12468 0.00000 0.00009 -0.00003 0.00006 3.12474 D100 -0.01073 0.00000 0.00006 0.00002 0.00008 -0.01064 D101 -0.00151 0.00000 0.00003 0.00005 0.00008 -0.00144 D102 -3.14000 0.00000 -0.00004 0.00015 0.00011 -3.13989 D103 3.13390 0.00000 0.00005 0.00000 0.00005 3.13395 D104 -0.00458 0.00000 -0.00001 0.00010 0.00009 -0.00450 D105 0.00347 -0.00000 -0.00000 -0.00006 -0.00007 0.00340 D106 -3.13995 -0.00000 -0.00005 0.00001 -0.00005 -3.14000 D107 -3.14124 -0.00000 0.00006 -0.00016 -0.00010 -3.14134 D108 -0.00147 -0.00000 0.00001 -0.00009 -0.00008 -0.00156 D109 0.00085 0.00000 -0.00003 0.00006 0.00003 0.00088 D110 3.14144 -0.00000 -0.00011 -0.00001 -0.00012 3.14133 D111 -3.13891 0.00000 0.00002 -0.00001 0.00001 -3.13890 D112 0.00168 -0.00000 -0.00006 -0.00008 -0.00013 0.00155 Item Value Threshold Converged? Maximum Force 0.000363 0.000002 NO RMS Force 0.000075 0.000001 NO Maximum Displacement 0.016751 0.000006 NO RMS Displacement 0.002571 0.000004 NO Predicted change in Energy=-2.148826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731108 5.240846 7.314361 2 9 0 -1.086523 8.018359 3.901253 3 9 0 3.938246 9.704807 4.051551 4 8 0 3.114303 5.632170 4.849349 5 1 0 3.277513 5.420362 3.908630 6 7 0 5.218910 7.482521 0.926478 7 7 0 4.340844 6.056048 2.431181 8 7 0 4.956730 7.085637 3.060416 9 7 0 2.066716 7.506058 8.472555 10 7 0 -0.545076 9.411020 15.371350 11 6 0 4.522638 6.342647 1.154666 12 6 0 5.469738 7.923210 2.148401 13 6 0 4.960530 7.154659 4.511769 14 6 0 3.562064 6.916872 5.052479 15 6 0 2.450471 8.028933 4.953502 16 6 0 1.090835 7.558558 4.620219 17 6 0 0.149335 8.435145 4.220599 18 6 0 0.393584 9.853671 4.364771 19 6 0 1.683305 10.262551 4.336066 20 6 0 2.692079 9.392838 4.468811 21 6 0 3.120452 7.538654 6.306087 22 6 0 2.339193 6.872823 7.368503 23 6 0 1.069703 5.465263 8.879828 24 6 0 1.346612 6.720898 9.345323 25 6 0 0.942143 7.282576 10.648865 26 6 0 0.409896 6.470773 11.658598 27 6 0 0.023903 7.013076 12.873569 28 6 0 0.172532 8.387000 13.097465 29 6 0 0.709808 9.207943 12.099804 30 6 0 1.090193 8.654403 10.887592 31 6 0 -0.223821 8.953351 14.355044 32 1 0 4.139444 5.706653 0.370105 33 1 0 6.003931 8.822761 2.414648 34 1 0 0.855117 6.506892 4.716388 35 1 0 -0.443051 10.490980 4.646467 36 1 0 3.766350 8.311127 6.710303 37 1 0 0.512531 4.673167 9.358054 38 1 0 0.303201 5.402626 11.506285 39 1 0 -0.385872 6.377394 13.650007 40 1 0 0.825507 10.271394 12.275551 41 1 0 1.506649 9.283735 10.110465 42 1 0 5.359895 8.120886 4.805927 43 1 0 5.603333 6.364709 4.907717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.225221 0.000000 3 F 5.953515 5.302357 0.000000 4 O 2.853533 4.923385 4.231044 0.000000 5 H 3.744676 5.078824 4.337449 0.977984 0.000000 6 N 7.615439 6.992488 4.042863 4.821004 4.112755 7 N 5.596492 5.955509 4.012621 2.744378 1.928115 8 N 5.648357 6.172348 2.979885 2.950827 2.512445 9 N 2.566171 5.576932 5.280379 4.211475 5.161935 10 N 9.353419 11.567013 12.178848 11.763642 12.725230 11 C 6.851894 6.466408 4.476335 4.017321 3.159947 12 C 6.918062 6.787201 3.023498 4.253476 3.764108 13 C 4.684695 6.138856 2.785700 2.416709 2.490805 14 C 3.358210 4.914057 2.985959 1.375577 1.904968 15 C 3.723516 3.690212 2.415687 2.489175 2.929231 16 C 3.611113 2.338636 3.610750 2.803193 3.140032 17 C 4.719843 1.342772 3.999558 4.128320 4.355655 18 C 5.636241 2.402902 3.561585 5.045612 5.308421 19 C 5.838669 3.591296 2.340253 4.873566 5.115760 20 C 5.124418 4.060683 1.350689 3.803381 4.054270 21 C 2.868242 4.869495 3.231709 2.399334 3.203066 22 C 1.742426 5.006956 4.645350 2.913101 3.867921 23 C 1.714208 5.996150 7.036657 4.522501 5.439601 24 C 2.542282 6.102578 6.606384 4.952156 5.914170 25 C 3.988740 7.084288 7.639921 6.409096 7.372419 26 C 4.704330 8.050509 8.987514 7.374480 8.329982 27 C 6.079486 9.096489 10.019756 8.708938 9.669171 28 C 6.765482 9.289318 9.886647 9.180116 10.142807 29 C 6.299316 8.476919 8.685854 8.434266 9.382655 30 C 4.983084 7.345174 7.479720 7.049206 7.996831 31 C 8.196076 10.530917 11.137749 10.608089 11.570174 32 H 7.364764 6.717419 5.438636 4.595660 3.653224 33 H 7.422554 7.289142 2.779300 4.945461 4.608867 34 H 3.019884 2.592093 4.491587 2.426260 2.775071 35 H 6.277622 2.661438 4.490852 6.025277 6.332311 36 H 3.732791 5.614878 3.006802 3.326428 4.055226 37 H 2.446195 6.597269 8.075389 5.293140 6.156269 38 H 4.431402 8.161489 9.343200 7.229785 8.159119 39 H 6.775969 9.910696 11.040835 9.500430 10.451351 40 H 7.123197 8.880365 8.811602 9.050384 9.977485 41 H 4.920725 6.846899 6.542202 6.602865 7.518269 42 H 5.268298 6.510395 2.258092 3.352353 3.526229 43 H 4.695650 6.964316 3.829072 2.595243 2.701741 6 7 8 9 10 6 N 0.000000 7 N 2.251656 0.000000 8 N 2.186309 1.354735 0.000000 9 N 8.178029 6.616071 6.149812 0.000000 10 N 15.671534 14.232921 13.683434 7.618642 0.000000 11 C 1.355055 1.320863 2.091017 7.806189 15.401648 12 C 1.322958 2.200150 1.340328 7.193713 14.602669 13 C 3.609511 2.433065 1.452998 4.917872 12.382785 14 C 4.482074 2.866832 2.437600 3.778905 11.382814 15 C 4.917290 3.718587 3.279469 3.578324 10.927718 16 C 5.539901 4.196663 4.195448 3.974367 11.031529 17 C 6.120401 5.141096 5.126230 4.755910 11.214891 18 C 6.381848 5.808750 5.494147 5.018421 11.055397 19 C 5.643967 5.327830 4.736600 4.985560 11.290185 20 C 4.752085 4.243175 3.526386 4.470010 11.372988 21 C 5.774675 4.324625 3.756531 2.409358 9.955945 22 C 7.082668 5.389887 5.045434 1.301600 8.877331 23 C 9.194619 7.254960 7.183324 2.307542 7.766361 24 C 9.297941 7.563915 7.257137 1.377226 6.865001 25 C 10.623348 8.976964 8.587214 2.459865 5.389244 26 C 11.803756 10.038406 9.745794 3.737344 4.831309 27 C 13.036160 11.339990 10.983443 4.876991 3.508957 28 C 13.206701 11.686650 11.194840 5.074819 2.595020 29 C 12.171783 10.798201 10.210341 4.230194 3.509842 30 C 10.846355 9.424918 8.869939 2.846875 4.832252 31 C 14.564101 13.092328 12.565631 6.476488 1.159976 32 H 2.151395 2.100160 3.131665 8.554751 16.146344 33 H 2.151082 3.228132 2.128672 7.343950 14.529682 34 H 5.861566 4.192341 4.460988 4.071253 11.132058 35 H 7.412621 6.889250 6.577960 5.463299 10.779603 36 H 6.020727 4.870966 4.029951 2.577290 9.737140 37 H 10.056537 8.034296 8.076581 3.350354 7.728228 38 H 11.849999 9.954248 9.788798 4.091202 5.632541 39 H 13.947153 12.178143 11.882106 5.839099 3.491597 40 H 12.485241 11.271129 10.589370 4.863173 3.493239 41 H 10.068310 8.798979 8.150944 2.481241 5.648247 42 H 3.934147 3.307785 2.069080 4.966609 12.172152 43 H 4.153017 2.796852 2.085750 5.149603 12.512816 11 12 13 14 15 11 C 0.000000 12 C 2.093487 0.000000 13 C 3.481559 2.536823 0.000000 14 C 4.055291 3.617404 1.518096 0.000000 15 C 4.644199 4.122589 2.694416 1.575472 0.000000 16 C 5.026507 5.041592 3.892227 2.589513 1.476800 17 C 5.736224 5.732606 4.987185 3.826734 2.448955 18 C 6.299297 5.865690 5.306907 4.374585 2.811949 19 C 5.792130 4.959383 4.519963 3.903403 2.441070 20 C 4.861910 3.906341 3.187030 2.688485 1.467494 21 C 5.471170 4.790970 2.598637 1.467367 1.587052 22 C 6.607594 6.176819 3.887386 2.619412 2.679777 23 C 8.507097 8.409157 6.088722 4.792456 4.888247 24 C 8.793013 8.381015 6.050768 4.834784 4.713550 25 C 10.190350 9.652327 7.336739 6.190093 5.938793 26 C 11.281120 10.869932 8.500184 7.333210 7.179842 27 C 12.570632 12.062948 9.711335 8.584713 8.345518 28 C 12.873743 12.171997 9.907460 8.852796 8.464122 29 C 11.939164 11.105760 8.936604 7.940350 7.449135 30 C 10.576188 9.802476 7.607881 6.570974 6.120049 31 C 14.268659 13.508514 11.269554 10.247823 9.818115 32 H 1.080214 3.137697 4.463663 4.870588 5.408617 33 H 3.151626 1.079556 2.875616 4.068572 4.438808 34 H 5.115032 5.467654 4.161236 2.758369 2.217653 35 H 7.352510 6.913382 6.351997 5.383311 3.811616 36 H 5.942389 4.884973 2.756272 2.175789 2.213034 37 H 9.282440 9.333583 7.030574 5.733396 5.866588 38 H 11.217991 10.982552 8.583915 7.386795 7.378837 39 H 13.424911 12.998641 10.615816 9.476007 9.295247 40 H 12.360336 11.386045 9.332135 8.421064 7.828253 41 H 9.897097 8.997309 6.914308 5.950629 5.390696 42 H 4.146666 2.667131 1.086101 2.177759 2.914615 43 H 3.905609 3.171844 1.092699 2.119580 3.565427 16 17 18 19 20 16 C 0.000000 17 C 1.347042 0.000000 18 C 2.412251 1.446603 0.000000 19 C 2.782687 2.388684 1.353287 0.000000 20 C 2.439568 2.728430 2.346544 1.338525 0.000000 21 C 2.638539 3.739049 4.069867 3.655953 2.645201 22 C 3.095431 4.140728 4.657602 4.595229 3.857878 23 C 4.746219 5.601401 6.332535 6.635982 6.124951 24 C 4.805591 5.534882 5.960573 6.144049 5.721007 25 C 6.036791 6.578721 6.811849 7.020043 6.760810 26 C 7.154421 7.697433 8.040160 8.343778 8.089491 27 C 8.339885 8.769944 8.978045 9.284486 9.133586 28 C 8.566989 8.877027 8.857761 9.086377 9.045081 29 C 7.668757 7.936827 7.768378 7.895285 7.886421 30 C 6.362456 6.736623 6.668635 6.772032 6.656732 31 C 9.921723 10.154544 10.049742 10.282561 10.316648 32 H 5.548607 6.179963 6.869249 6.520558 5.699317 33 H 5.531840 6.139055 6.028411 4.942939 3.938646 34 H 1.082041 2.112367 3.396701 3.864650 3.429928 35 H 3.309471 2.181454 1.088795 2.160999 3.326638 36 H 3.477526 4.392812 4.388224 3.712699 2.710801 37 H 5.577364 6.377917 7.196154 7.604754 7.136555 38 H 7.258534 7.893103 8.415533 8.771295 8.435317 39 H 9.225664 9.666153 9.945233 10.301720 10.142044 40 H 8.126129 8.289226 7.933567 7.985694 8.074722 41 H 5.769917 6.103518 5.880199 5.859435 5.765883 42 H 4.309939 5.252742 5.278390 4.280750 2.974685 43 H 4.676597 5.874089 6.293578 5.557569 4.223458 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.889558 2.424239 0.000000 24 C 3.612781 2.217231 1.367473 0.000000 25 C 4.865215 3.588930 2.539368 1.475906 0.000000 26 C 6.094001 4.721096 3.027864 2.508235 1.400668 27 C 7.279881 5.973776 4.409013 3.779345 2.421798 28 C 7.452029 6.309371 5.208640 4.270004 2.794225 29 C 6.493449 5.522037 4.950295 3.765379 2.422032 30 C 5.133910 4.137393 3.768574 2.486521 1.400292 31 C 8.830132 7.727185 6.619513 5.705034 4.229270 32 H 6.295273 7.319729 9.049695 9.454266 10.879301 33 H 5.010657 6.463222 8.798747 8.610615 9.787553 34 H 2.953543 3.061062 4.297124 4.659872 5.983606 35 H 4.916210 5.314266 6.742967 6.284558 6.945603 36 H 1.085030 2.130428 4.480813 3.915009 4.954426 37 H 4.932217 3.483316 1.080072 2.211121 2.942750 38 H 6.288209 4.840246 2.736736 2.737938 2.162783 39 H 8.220461 6.865036 5.070038 4.652935 3.404384 40 H 6.954792 6.157974 5.889775 4.632904 3.404811 41 H 4.485862 3.744861 4.035606 2.679401 2.147831 42 H 2.757641 4.153203 6.484963 6.218723 7.372870 43 H 3.081929 4.119255 6.094298 6.159455 7.451842 26 27 28 29 30 26 C 0.000000 27 C 1.385366 0.000000 28 C 2.408029 1.399960 0.000000 29 C 2.788675 2.426235 1.399264 0.000000 30 C 2.413606 2.788375 2.407726 1.385841 0.000000 31 C 3.719625 2.453732 1.435045 2.454096 3.720111 32 H 11.913165 13.228041 13.598028 12.712485 11.340402 33 H 11.057833 12.182969 12.178574 11.044381 9.796119 34 H 6.956566 8.215032 8.616448 7.863309 6.538411 35 H 8.127704 8.944220 8.730696 7.650327 6.683973 36 H 6.256062 7.326439 7.329197 6.260467 4.972867 37 H 2.921374 4.251210 5.281227 5.302858 4.303885 38 H 1.084215 2.130968 3.384586 3.872729 3.402381 39 H 2.146550 1.083911 2.157692 3.408174 3.872270 40 H 3.872735 3.408347 2.157048 1.084067 2.147358 41 H 3.392984 3.871585 3.392075 2.144334 1.083246 42 H 8.613040 9.735857 9.784128 8.718122 7.449943 43 H 8.518065 9.747062 10.032708 9.151868 7.833903 31 32 33 34 35 31 C 0.000000 32 H 15.005254 0.000000 33 H 13.467553 4.167325 0.000000 34 H 10.002648 5.506121 6.096846 0.000000 35 H 9.832031 7.885196 7.023357 4.190833 0.000000 36 H 8.647311 6.864444 4.870440 3.963110 5.170129 37 H 6.620582 9.747093 9.776783 5.002497 7.547127 38 H 4.582666 11.782348 11.262926 6.901211 8.573526 39 H 2.675611 14.045789 13.154569 9.020331 9.898919 40 H 2.676307 13.174167 11.231741 8.444720 7.736949 41 H 4.595664 10.705220 8.925449 6.101755 5.925711 42 H 11.093084 5.195627 2.574029 4.786023 6.270323 43 H 11.397753 4.813100 3.523902 4.754195 7.324829 36 37 38 39 40 36 H 0.000000 37 H 5.552718 0.000000 38 H 6.591982 2.278339 0.000000 39 H 8.315033 4.704507 2.453678 0.000000 40 H 6.592662 6.320592 4.956760 4.303464 0.000000 41 H 4.196822 4.776163 4.296465 4.955483 2.475282 42 H 2.490426 7.490364 8.823485 10.689778 8.998924 43 H 3.226819 6.970156 8.518105 10.597093 9.611180 41 42 43 41 H 0.000000 42 H 6.658667 0.000000 43 H 7.236858 1.775888 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3260863 0.0643719 0.0619572 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9863532942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.9522017009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000648 0.001278 -0.000894 Rot= 1.000000 -0.000032 0.000024 0.000054 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 3.66D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2112 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3247 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461439 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033194 -0.000030095 -0.000048370 2 9 -0.000228012 -0.000125517 -0.000022503 3 9 -0.000232370 -0.000024784 0.000079542 4 8 0.000013888 0.000084908 0.000004857 5 1 0.000016882 -0.000039323 -0.000001704 6 7 0.000038835 0.000022396 -0.000330181 7 7 0.000059303 -0.000014765 0.000177433 8 7 0.000133304 -0.000159354 -0.000227168 9 7 -0.000057472 -0.000001670 0.000116636 10 7 0.000034919 -0.000011480 -0.000021811 11 6 0.000017621 0.000171527 0.000181296 12 6 -0.000156037 -0.000116045 0.000258730 13 6 -0.000320507 0.000070965 -0.000015416 14 6 0.000275125 -0.000172567 -0.000066343 15 6 -0.000083556 0.000154797 0.000237463 16 6 -0.000134396 0.000011905 -0.000060742 17 6 0.000410490 0.000122663 0.000086324 18 6 -0.000083385 -0.000043446 -0.000084114 19 6 -0.000071157 0.000083564 0.000062689 20 6 0.000307271 0.000001836 -0.000109281 21 6 -0.000172590 -0.000051260 -0.000081759 22 6 0.000014508 -0.000149754 0.000037839 23 6 0.000073236 0.000116145 -0.000033964 24 6 0.000051351 0.000080337 -0.000036135 25 6 0.000005068 0.000130073 0.000012180 26 6 0.000052520 0.000053427 -0.000107130 27 6 0.000001654 0.000169553 0.000074531 28 6 0.000039045 -0.000102367 -0.000089183 29 6 -0.000062957 0.000002079 0.000158052 30 6 -0.000003786 -0.000272417 -0.000106597 31 6 -0.000088822 0.000052720 0.000112769 32 1 0.000011556 0.000011811 -0.000026459 33 1 0.000018733 0.000010229 -0.000027125 34 1 -0.000010277 -0.000014587 -0.000030692 35 1 0.000039553 0.000021777 -0.000001222 36 1 0.000010924 0.000054844 -0.000004444 37 1 0.000013000 -0.000044551 -0.000034974 38 1 0.000000986 -0.000027498 -0.000006738 39 1 -0.000002681 0.000006777 0.000012517 40 1 -0.000004899 -0.000015487 0.000005128 41 1 0.000013510 0.000016700 -0.000036104 42 1 0.000025198 0.000017804 0.000003605 43 1 0.000067617 -0.000051874 -0.000011427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410490 RMS 0.000110306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253580 RMS 0.000054429 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.85D-06 DEPred=-2.15D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6435D-02 Trust test= 1.33D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00509 0.01045 0.01090 0.01120 Eigenvalues --- 0.01451 0.01517 0.01614 0.01654 0.01787 Eigenvalues --- 0.01801 0.01819 0.01848 0.01908 0.02078 Eigenvalues --- 0.02100 0.02111 0.02136 0.02154 0.02158 Eigenvalues --- 0.02187 0.02187 0.02213 0.02215 0.02217 Eigenvalues --- 0.02293 0.02359 0.02384 0.02463 0.02484 Eigenvalues --- 0.02513 0.02546 0.02705 0.02846 0.02924 Eigenvalues --- 0.03784 0.04683 0.05257 0.05684 0.06639 Eigenvalues --- 0.06914 0.08991 0.09211 0.10875 0.12399 Eigenvalues --- 0.12848 0.15649 0.15868 0.15978 0.15999 Eigenvalues --- 0.15999 0.16001 0.16007 0.16024 0.16278 Eigenvalues --- 0.16581 0.17576 0.17889 0.20406 0.20914 Eigenvalues --- 0.21991 0.22694 0.22953 0.23265 0.23389 Eigenvalues --- 0.23883 0.24057 0.24276 0.24375 0.24641 Eigenvalues --- 0.24884 0.24997 0.25000 0.25687 0.26310 Eigenvalues --- 0.29096 0.30113 0.30677 0.31118 0.31986 Eigenvalues --- 0.32996 0.33363 0.34177 0.34656 0.34983 Eigenvalues --- 0.35061 0.35129 0.35248 0.35324 0.35370 Eigenvalues --- 0.35410 0.35436 0.35584 0.35704 0.35838 Eigenvalues --- 0.35941 0.35967 0.36379 0.38776 0.40634 Eigenvalues --- 0.41931 0.42510 0.42593 0.45772 0.46469 Eigenvalues --- 0.46940 0.47044 0.47971 0.49218 0.49370 Eigenvalues --- 0.50299 0.51064 0.51839 0.52709 0.54137 Eigenvalues --- 0.54894 0.56729 0.57866 0.58726 0.61974 Eigenvalues --- 0.64282 0.66362 1.29290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.39374606D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73110 0.42451 -1.56711 -0.14461 0.76038 RFO-DIIS coefs: -0.19568 0.02392 0.00583 -0.03948 0.00113 Iteration 1 RMS(Cart)= 0.00318812 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29271 -0.00005 0.00021 -0.00025 -0.00004 3.29267 R2 3.23938 -0.00001 -0.00034 0.00019 -0.00015 3.23923 R3 2.53747 0.00025 0.00064 -0.00011 0.00053 2.53800 R4 2.55243 -0.00024 -0.00049 0.00016 -0.00034 2.55210 R5 1.84812 0.00001 -0.00079 0.00052 -0.00027 1.84785 R6 2.59946 -0.00005 0.00009 -0.00022 -0.00012 2.59934 R7 2.56068 -0.00002 0.00054 -0.00033 0.00021 2.56090 R8 2.50003 0.00011 0.00079 -0.00038 0.00041 2.50044 R9 2.56008 -0.00019 -0.00039 0.00009 -0.00031 2.55977 R10 2.49607 0.00005 -0.00016 0.00013 -0.00002 2.49604 R11 2.53285 -0.00011 -0.00063 0.00029 -0.00034 2.53251 R12 2.74577 -0.00000 0.00020 -0.00020 -0.00000 2.74577 R13 2.45967 0.00005 0.00029 -0.00017 0.00013 2.45979 R14 2.60258 -0.00016 0.00009 -0.00017 -0.00008 2.60250 R15 2.19204 -0.00003 0.00017 -0.00013 0.00004 2.19207 R16 2.04131 0.00001 -0.00009 0.00007 -0.00002 2.04129 R17 2.04007 0.00001 -0.00012 0.00008 -0.00004 2.04002 R18 2.86879 -0.00010 -0.00016 -0.00017 -0.00033 2.86846 R19 2.05243 0.00002 -0.00022 0.00014 -0.00008 2.05235 R20 2.06490 0.00007 -0.00024 0.00026 0.00002 2.06493 R21 2.97721 0.00016 0.00160 0.00032 0.00191 2.97912 R22 2.77292 0.00005 -0.00025 0.00002 -0.00023 2.77269 R23 2.79075 0.00003 -0.00065 0.00018 -0.00046 2.79029 R24 2.77316 0.00006 -0.00018 0.00017 -0.00001 2.77315 R25 2.99909 -0.00006 -0.00094 0.00002 -0.00091 2.99818 R26 2.54554 -0.00011 -0.00011 0.00005 -0.00006 2.54548 R27 2.04476 0.00001 -0.00002 0.00003 0.00002 2.04478 R28 2.73368 -0.00002 -0.00017 -0.00019 -0.00036 2.73332 R29 2.55734 -0.00001 0.00055 -0.00015 0.00040 2.55775 R30 2.05752 -0.00002 -0.00017 0.00011 -0.00007 2.05746 R31 2.52945 0.00009 0.00036 -0.00003 0.00033 2.52978 R32 2.79170 -0.00001 0.00012 -0.00008 0.00004 2.79174 R33 2.05041 0.00004 -0.00009 0.00015 0.00006 2.05047 R34 2.58415 0.00002 0.00001 -0.00001 -0.00000 2.58415 R35 2.04104 0.00001 -0.00016 0.00014 -0.00002 2.04102 R36 2.78906 0.00002 0.00011 -0.00007 0.00004 2.78910 R37 2.64688 -0.00005 0.00014 -0.00015 -0.00001 2.64687 R38 2.64617 -0.00019 -0.00014 -0.00010 -0.00025 2.64592 R39 2.61796 0.00013 0.00026 -0.00006 0.00020 2.61816 R40 2.04887 0.00003 -0.00024 0.00020 -0.00003 2.04884 R41 2.64554 -0.00013 -0.00008 -0.00008 -0.00016 2.64538 R42 2.04829 0.00001 -0.00021 0.00015 -0.00006 2.04824 R43 2.64423 -0.00007 0.00005 -0.00011 -0.00006 2.64417 R44 2.71184 0.00011 -0.00005 0.00019 0.00014 2.71198 R45 2.61886 0.00016 0.00022 0.00001 0.00023 2.61909 R46 2.04859 -0.00001 -0.00024 0.00014 -0.00010 2.04849 R47 2.04704 0.00004 -0.00005 0.00009 0.00004 2.04708 A1 1.55445 -0.00010 -0.00006 -0.00007 -0.00012 1.55433 A2 1.86501 0.00006 0.00029 0.00034 0.00063 1.86564 A3 1.79476 -0.00021 -0.00069 0.00008 -0.00062 1.79414 A4 1.79405 -0.00009 -0.00015 -0.00021 -0.00036 1.79369 A5 1.91015 0.00007 0.00040 -0.00006 0.00034 1.91049 A6 2.09582 -0.00005 -0.00030 -0.00007 -0.00037 2.09545 A7 2.27705 -0.00002 -0.00012 0.00011 -0.00001 2.27703 A8 1.94941 -0.00001 -0.00022 0.00011 -0.00011 1.94930 A9 1.99982 0.00014 0.00032 0.00018 0.00049 2.00032 A10 2.15945 -0.00010 -0.00011 -0.00025 -0.00036 2.15909 A11 2.12391 -0.00004 -0.00021 0.00007 -0.00014 2.12378 A12 1.92596 0.00008 0.00013 0.00001 0.00014 1.92611 A13 2.21327 -0.00007 0.00031 -0.00037 -0.00006 2.21320 A14 2.14395 -0.00001 -0.00043 0.00036 -0.00008 2.14387 A15 1.92402 0.00006 0.00019 -0.00018 0.00001 1.92403 A16 1.88994 0.00000 0.00028 -0.00000 0.00028 1.89022 A17 1.90619 -0.00007 -0.00020 -0.00019 -0.00039 1.90581 A18 1.96233 -0.00002 0.00034 -0.00005 0.00029 1.96262 A19 1.87508 0.00003 -0.00013 0.00015 0.00002 1.87510 A20 1.90572 0.00000 -0.00051 0.00028 -0.00023 1.90548 A21 1.97528 -0.00004 0.00033 -0.00028 0.00005 1.97533 A22 2.00456 0.00006 -0.00048 0.00026 -0.00022 2.00434 A23 2.00859 0.00001 -0.00016 -0.00004 -0.00021 2.00838 A24 2.11417 -0.00000 -0.00019 0.00023 0.00004 2.11421 A25 2.11199 0.00005 0.00074 0.00004 0.00079 2.11278 A26 2.02522 0.00001 -0.00049 -0.00031 -0.00081 2.02441 A27 2.16593 0.00001 -0.00096 0.00028 -0.00068 2.16525 A28 1.95311 -0.00002 -0.00002 0.00017 0.00016 1.95326 A29 2.07442 0.00002 0.00116 -0.00003 0.00113 2.07555 A30 2.09336 0.00000 0.00056 -0.00019 0.00037 2.09373 A31 2.09806 -0.00002 0.00046 -0.00026 0.00020 2.09826 A32 2.08297 0.00003 -0.00017 0.00024 0.00007 2.08304 A33 2.10202 -0.00001 -0.00027 0.00001 -0.00026 2.10176 A34 2.10814 -0.00011 -0.00058 0.00001 -0.00057 2.10757 A35 2.07541 0.00002 0.00048 -0.00022 0.00026 2.07567 A36 2.08351 0.00009 0.00005 0.00019 0.00024 2.08375 A37 2.04325 -0.00002 -0.00000 0.00025 0.00025 2.04350 A38 2.06011 0.00005 0.00026 -0.00007 0.00019 2.06030 A39 2.16633 -0.00004 -0.00025 -0.00022 -0.00047 2.16586 A40 2.11744 -0.00002 -0.00051 -0.00000 -0.00050 2.11694 A41 2.05850 0.00004 -0.00049 0.00021 -0.00029 2.05821 A42 2.11135 -0.00004 -0.00023 -0.00008 -0.00032 2.11104 A43 2.10897 -0.00000 0.00082 -0.00012 0.00071 2.10967 A44 2.19268 -0.00000 0.00025 -0.00011 0.00014 2.19283 A45 2.02728 -0.00002 -0.00074 0.00019 -0.00055 2.02673 A46 2.12809 0.00002 0.00013 0.00013 0.00026 2.12835 A47 1.92716 -0.00006 -0.00065 0.00005 -0.00060 1.92655 A48 1.94741 0.00000 0.00023 -0.00019 0.00004 1.94744 A49 1.99212 0.00007 0.00005 0.00007 0.00012 1.99223 A50 2.19488 0.00004 -0.00005 0.00005 0.00000 2.19488 A51 2.09607 -0.00011 0.00001 -0.00012 -0.00012 2.09595 A52 1.93152 0.00009 0.00019 -0.00002 0.00017 1.93169 A53 2.10294 -0.00010 -0.00057 0.00012 -0.00045 2.10249 A54 2.24866 0.00001 0.00039 -0.00010 0.00029 2.24895 A55 1.99724 -0.00005 0.00004 -0.00009 -0.00006 1.99718 A56 2.07834 -0.00003 0.00007 -0.00006 0.00001 2.07836 A57 2.20756 0.00008 -0.00011 0.00016 0.00004 2.20760 A58 2.11797 0.00007 -0.00008 0.00012 0.00004 2.11800 A59 2.08797 -0.00002 0.00007 -0.00006 0.00002 2.08799 A60 2.07725 -0.00005 0.00001 -0.00006 -0.00005 2.07719 A61 2.10740 0.00002 -0.00004 0.00005 0.00001 2.10741 A62 2.10263 -0.00002 0.00023 -0.00016 0.00007 2.10270 A63 2.07309 -0.00001 -0.00019 0.00011 -0.00008 2.07301 A64 2.08846 0.00002 -0.00022 0.00018 -0.00004 2.08842 A65 2.09900 0.00000 -0.00023 0.00013 -0.00010 2.09890 A66 2.09571 -0.00003 0.00045 -0.00031 0.00014 2.09585 A67 2.09731 -0.00005 0.00046 -0.00036 0.00010 2.09741 A68 2.09226 0.00003 -0.00016 0.00016 0.00000 2.09226 A69 2.09362 0.00002 -0.00029 0.00019 -0.00010 2.09351 A70 2.08830 0.00002 -0.00045 0.00030 -0.00015 2.08815 A71 2.09547 -0.00002 0.00052 -0.00033 0.00019 2.09566 A72 2.09941 -0.00000 -0.00007 0.00003 -0.00004 2.09937 A73 2.10762 0.00003 0.00025 -0.00011 0.00013 2.10775 A74 2.08002 -0.00002 0.00024 -0.00015 0.00009 2.08011 A75 2.09554 -0.00001 -0.00049 0.00026 -0.00023 2.09532 A76 3.14135 0.00002 0.00085 -0.00032 0.00053 3.14188 A77 3.14067 0.00005 0.00013 0.00050 0.00063 3.14129 D1 0.00679 -0.00001 0.00026 -0.00001 0.00025 0.00704 D2 3.13124 -0.00000 0.00065 -0.00016 0.00049 3.13173 D3 -0.00780 0.00002 -0.00020 -0.00005 -0.00025 -0.00805 D4 3.12258 0.00001 0.00007 0.00007 0.00013 3.12271 D5 -0.85621 0.00003 0.00318 0.00017 0.00335 -0.85286 D6 1.67267 0.00004 0.00263 0.00056 0.00319 1.67585 D7 2.89632 -0.00002 0.00161 0.00055 0.00216 2.89848 D8 -0.00736 -0.00002 0.00001 -0.00060 -0.00059 -0.00795 D9 3.13447 0.00000 -0.00013 0.00003 -0.00010 3.13437 D10 0.00615 0.00001 0.00027 0.00040 0.00067 0.00682 D11 -3.13267 0.00001 -0.00118 0.00109 -0.00008 -3.13275 D12 -0.00124 -0.00002 0.00044 -0.00026 0.00018 -0.00106 D13 3.12290 -0.00004 -0.00095 -0.00111 -0.00205 3.12085 D14 0.00543 0.00003 -0.00028 0.00054 0.00026 0.00570 D15 -3.13640 -0.00000 -0.00013 -0.00008 -0.00021 -3.13661 D16 -0.00329 0.00001 -0.00047 -0.00010 -0.00056 -0.00386 D17 3.13565 0.00000 0.00092 -0.00076 0.00015 3.13581 D18 -3.12503 0.00003 0.00110 0.00087 0.00198 -3.12305 D19 0.01391 0.00003 0.00249 0.00021 0.00270 0.01661 D20 -0.83356 -0.00001 -0.00407 0.00028 -0.00379 -0.83734 D21 -2.98693 -0.00002 -0.00479 0.00046 -0.00433 -2.99126 D22 1.22277 0.00002 -0.00423 0.00024 -0.00399 1.21878 D23 2.28640 -0.00004 -0.00577 -0.00078 -0.00655 2.27985 D24 0.13303 -0.00005 -0.00650 -0.00059 -0.00710 0.12593 D25 -1.94045 -0.00001 -0.00594 -0.00082 -0.00675 -1.94721 D26 -0.00374 0.00001 -0.00025 0.00007 -0.00018 -0.00392 D27 -3.12926 -0.00000 -0.00061 0.00021 -0.00040 -3.12966 D28 -0.00254 0.00001 0.00009 -0.00011 -0.00002 -0.00256 D29 -3.13515 0.00001 0.00068 -0.00034 0.00034 -3.13481 D30 1.17964 -0.00003 -0.00102 0.00022 -0.00080 1.17884 D31 -1.30635 -0.00007 -0.00033 -0.00019 -0.00052 -1.30687 D32 -2.61317 -0.00001 0.00029 -0.00023 0.00006 -2.61311 D33 -2.99292 -0.00000 -0.00030 0.00006 -0.00025 -2.99317 D34 0.80428 -0.00004 0.00039 -0.00035 0.00003 0.80431 D35 -0.50255 0.00002 0.00101 -0.00040 0.00062 -0.50193 D36 -0.89578 0.00000 -0.00082 0.00047 -0.00035 -0.89613 D37 2.90142 -0.00004 -0.00013 0.00006 -0.00007 2.90135 D38 1.59460 0.00003 0.00050 0.00002 0.00052 1.59511 D39 -0.02933 -0.00006 -0.00190 -0.00031 -0.00221 -0.03154 D40 -2.58308 -0.00004 0.00091 -0.00061 0.00031 -2.58277 D41 2.44652 -0.00005 -0.00232 -0.00008 -0.00240 2.44412 D42 -0.10723 -0.00003 0.00050 -0.00038 0.00012 -0.10711 D43 0.07865 0.00003 0.00135 -0.00004 0.00130 0.07995 D44 2.67708 -0.00001 0.00083 -0.00033 0.00050 2.67758 D45 -2.40022 0.00002 -0.00017 0.00050 0.00033 -2.39990 D46 0.19821 -0.00001 -0.00069 0.00021 -0.00048 0.19774 D47 -2.88093 0.00001 0.00461 -0.00010 0.00451 -2.87643 D48 0.27852 0.00000 0.00334 0.00012 0.00345 0.28198 D49 -0.25712 -0.00000 0.00183 0.00022 0.00205 -0.25507 D50 2.90234 -0.00001 0.00056 0.00044 0.00100 2.90334 D51 2.30319 0.00000 0.00472 0.00008 0.00480 2.30800 D52 -0.82053 -0.00001 0.00345 0.00030 0.00375 -0.81678 D53 0.02877 -0.00002 -0.00630 0.00017 -0.00613 0.02264 D54 3.07105 -0.00001 -0.00524 0.00020 -0.00503 3.06602 D55 -2.54588 -0.00000 -0.00345 0.00002 -0.00343 -2.54931 D56 0.49640 0.00000 -0.00239 0.00005 -0.00233 0.49407 D57 1.18406 -0.00001 -0.00660 0.00010 -0.00650 1.17756 D58 -2.05685 -0.00001 -0.00554 0.00013 -0.00540 -2.06225 D59 -0.23207 -0.00003 -0.00205 -0.00029 -0.00234 -0.23441 D60 -2.57042 0.00001 -0.00176 -0.00019 -0.00196 -2.57238 D61 2.28105 -0.00003 0.00090 -0.00032 0.00059 2.28164 D62 -0.05730 0.00001 0.00119 -0.00021 0.00098 -0.05632 D63 3.12932 0.00001 -0.00052 0.00022 -0.00031 3.12901 D64 -0.20636 0.00000 -0.00079 0.00009 -0.00070 -0.20705 D65 -0.03034 0.00002 0.00076 -0.00000 0.00076 -0.02958 D66 2.91717 0.00001 0.00050 -0.00013 0.00037 2.91754 D67 -2.84691 -0.00003 -0.00023 -0.00077 -0.00100 -2.84790 D68 0.46314 -0.00000 -0.00028 -0.00046 -0.00075 0.46239 D69 0.48511 -0.00001 0.00015 -0.00067 -0.00052 0.48459 D70 -2.48803 0.00002 0.00009 -0.00036 -0.00027 -2.48830 D71 -0.25249 0.00004 -0.00078 0.00102 0.00024 -0.25225 D72 2.70938 0.00002 -0.00066 0.00072 0.00005 2.70943 D73 2.79176 -0.00001 0.00304 -0.00064 0.00241 2.79417 D74 -0.24750 -0.00002 0.00196 -0.00069 0.00127 -0.24622 D75 -0.04771 -0.00006 -0.00048 -0.00023 -0.00072 -0.04843 D76 3.07581 -0.00004 -0.00008 -0.00039 -0.00047 3.07534 D77 1.28596 0.00005 0.00091 -0.00005 0.00086 1.28682 D78 -1.87371 0.00006 0.00132 -0.00020 0.00111 -1.87260 D79 -2.66699 -0.00002 0.00027 -0.00006 0.00022 -2.66678 D80 0.45652 -0.00000 0.00068 -0.00021 0.00047 0.45699 D81 0.00760 -0.00002 0.00011 0.00010 0.00021 0.00781 D82 3.13943 -0.00002 -0.00053 0.00035 -0.00018 3.13925 D83 -3.12159 -0.00000 -0.00017 -0.00003 -0.00021 -3.12179 D84 0.01024 -0.00001 -0.00082 0.00021 -0.00060 0.00964 D85 -2.95277 0.00000 0.00042 0.00014 0.00056 -2.95220 D86 0.18935 0.00000 0.00048 0.00007 0.00055 0.18990 D87 0.19900 0.00001 0.00109 -0.00012 0.00098 0.19998 D88 -2.94207 0.00001 0.00115 -0.00019 0.00097 -2.94110 D89 -3.13208 0.00000 0.00003 -0.00003 -0.00000 -3.13208 D90 0.02175 0.00000 -0.00018 0.00014 -0.00004 0.02171 D91 0.00899 0.00000 -0.00003 0.00004 0.00001 0.00900 D92 -3.12036 0.00000 -0.00024 0.00021 -0.00003 -3.12039 D93 3.13408 -0.00000 -0.00002 0.00003 0.00001 3.13408 D94 -0.00638 0.00000 0.00027 -0.00018 0.00009 -0.00629 D95 -0.00700 -0.00000 0.00004 -0.00004 -0.00001 -0.00700 D96 3.13573 0.00000 0.00033 -0.00025 0.00008 3.13581 D97 -0.00482 0.00000 -0.00004 0.00002 -0.00003 -0.00485 D98 -3.14020 0.00000 -0.00005 0.00004 -0.00001 -3.14021 D99 3.12474 -0.00000 0.00017 -0.00015 0.00002 3.12475 D100 -0.01064 -0.00000 0.00016 -0.00012 0.00004 -0.01061 D101 -0.00144 -0.00000 0.00011 -0.00007 0.00003 -0.00140 D102 -3.13989 -0.00000 0.00012 -0.00004 0.00008 -3.13981 D103 3.13395 -0.00000 0.00011 -0.00010 0.00001 3.13397 D104 -0.00450 -0.00000 0.00012 -0.00006 0.00006 -0.00444 D105 0.00340 0.00000 -0.00010 0.00007 -0.00003 0.00337 D106 -3.14000 0.00000 -0.00010 0.00009 -0.00001 -3.14001 D107 -3.14134 0.00000 -0.00011 0.00004 -0.00007 -3.14141 D108 -0.00156 0.00000 -0.00011 0.00006 -0.00005 -0.00161 D109 0.00088 0.00000 0.00003 -0.00001 0.00002 0.00089 D110 3.14133 -0.00000 -0.00026 0.00019 -0.00007 3.14126 D111 -3.13890 0.00000 0.00003 -0.00003 -0.00001 -3.13891 D112 0.00155 -0.00000 -0.00027 0.00017 -0.00009 0.00145 Item Value Threshold Converged? Maximum Force 0.000254 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.020737 0.000006 NO RMS Displacement 0.003189 0.000004 NO Predicted change in Energy=-1.956914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731080 5.240487 7.314945 2 9 0 -1.083362 8.018061 3.893649 3 9 0 3.941617 9.706171 4.060069 4 8 0 3.113717 5.632551 4.849664 5 1 0 3.278789 5.419612 3.909674 6 7 0 5.212057 7.484525 0.926379 7 7 0 4.343292 6.053084 2.432423 8 7 0 4.956099 7.084882 3.060697 9 7 0 2.067400 7.505511 8.473589 10 7 0 -0.544335 9.411122 15.372194 11 6 0 4.521008 6.341585 1.155776 12 6 0 5.463148 7.925472 2.148389 13 6 0 4.960586 7.153990 4.512044 14 6 0 3.562449 6.916755 5.053357 15 6 0 2.450644 8.030130 4.955422 16 6 0 1.091846 7.559897 4.619610 17 6 0 0.151769 8.435929 4.215559 18 6 0 0.395493 9.854542 4.357834 19 6 0 1.685421 10.263729 4.333016 20 6 0 2.693597 9.393851 4.470899 21 6 0 3.120613 7.538276 6.306874 22 6 0 2.339545 6.872292 7.369367 23 6 0 1.069642 5.465057 8.880290 24 6 0 1.347040 6.720444 9.346160 25 6 0 0.942437 7.282101 10.649695 26 6 0 0.410499 6.470248 11.659544 27 6 0 0.024365 7.012599 12.874568 28 6 0 0.172608 8.386512 13.098257 29 6 0 0.709541 9.207569 12.100548 30 6 0 1.090035 8.653863 10.888309 31 6 0 -0.223777 8.952939 14.355877 32 1 0 4.138986 5.704417 0.371611 33 1 0 5.994047 8.827043 2.414301 34 1 0 0.855464 6.508436 4.716488 35 1 0 -0.441934 10.492522 4.635493 36 1 0 3.767011 8.310370 6.711106 37 1 0 0.512380 4.672794 9.358109 38 1 0 0.304070 5.402065 11.507417 39 1 0 -0.385151 6.376802 13.651005 40 1 0 0.824974 10.271037 12.276042 41 1 0 1.506179 9.283388 10.111141 42 1 0 5.360892 8.119767 4.806246 43 1 0 5.603219 6.363570 4.907362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228888 0.000000 3 F 5.951725 5.303568 0.000000 4 O 2.853596 4.921392 4.231224 0.000000 5 H 3.744778 5.077456 4.340109 0.977842 0.000000 6 N 7.613586 6.980091 4.045954 4.819233 4.111136 7 N 5.596694 5.953561 4.019405 2.744404 1.927880 8 N 5.648111 6.167635 2.983131 2.950261 2.511424 9 N 2.566301 5.582639 5.275865 4.211365 5.162147 10 N 9.353661 11.575325 12.172715 11.763612 12.725478 11 C 6.850655 6.458753 4.482304 4.015969 3.158654 12 C 6.915980 6.775788 3.023320 4.251376 3.762031 13 C 4.684811 6.136639 2.784996 2.416545 2.489850 14 C 3.358358 4.913386 2.985168 1.375512 1.905233 15 C 3.723873 3.690082 2.415320 2.489826 2.931589 16 C 3.612909 2.338475 3.611202 2.802775 3.141266 17 C 4.723481 1.343052 4.000081 4.127245 4.355455 18 C 5.640727 2.403153 3.561696 5.045379 5.308752 19 C 5.841827 3.591967 2.340042 4.873886 5.116983 20 C 5.124984 4.060965 1.350511 3.803595 4.056106 21 C 2.868248 4.871063 3.228304 2.399020 3.203175 22 C 1.742406 5.010957 4.642085 2.912937 3.868066 23 C 1.714128 6.001653 7.033478 4.522415 5.439616 24 C 2.542360 6.109054 6.602208 4.952084 5.914322 25 C 3.988823 7.091520 7.635075 6.409043 7.372605 26 C 4.704443 8.058317 8.982873 7.374523 8.330151 27 C 6.079693 9.104664 10.014768 8.709059 9.669448 28 C 6.765575 9.297205 9.881082 9.180071 10.143024 29 C 6.299467 8.484257 8.680105 8.434224 9.382967 30 C 4.983072 7.352086 7.474205 7.049032 7.997023 31 C 8.196248 10.539027 11.132004 10.608106 11.570459 32 H 7.363635 6.710486 5.445889 4.594486 3.652251 33 H 7.419743 7.275483 2.773785 4.942881 4.606446 34 H 3.020990 2.591347 4.492298 2.425823 2.776508 35 H 6.283735 2.661715 4.490544 6.025599 6.332852 36 H 3.732802 5.616906 3.001124 3.326030 4.054980 37 H 2.445817 6.602842 8.072408 5.292840 6.155989 38 H 4.431624 8.169324 9.339168 7.230001 8.159349 39 H 6.776083 9.919033 11.035926 9.500505 10.451517 40 H 7.123198 8.887191 8.805381 9.050137 9.977657 41 H 4.920807 6.853027 6.536480 6.602721 7.518584 42 H 5.268714 6.509346 2.255615 3.352301 3.525596 43 H 4.695874 6.962422 3.827767 2.595253 2.699891 6 7 8 9 10 6 N 0.000000 7 N 2.252098 0.000000 8 N 2.186446 1.354573 0.000000 9 N 8.176167 6.617017 6.149871 0.000000 10 N 15.669378 14.233867 13.683535 7.618613 0.000000 11 C 1.355169 1.320850 2.090578 7.805466 15.400853 12 C 1.323175 2.200135 1.340148 7.191358 14.600206 13 C 3.609638 2.432667 1.452998 4.918123 12.383120 14 C 4.480572 2.867916 2.437462 3.778861 11.382703 15 C 4.914903 3.722412 3.280362 3.577654 10.926399 16 C 5.533695 4.198354 4.193841 3.975905 11.032777 17 C 6.109861 5.140661 5.122560 4.760897 11.220787 18 C 6.371119 5.808908 5.491148 5.025203 11.063274 19 C 5.636162 5.329734 4.735103 4.989792 11.294344 20 C 4.748873 4.247070 3.526885 4.469841 11.372015 21 C 5.772933 4.325750 3.756626 2.409354 9.955874 22 C 7.080837 5.390688 5.045412 1.301667 8.877368 23 C 9.192527 7.255173 7.183038 2.307461 7.766670 24 C 9.295961 7.564566 7.257077 1.377181 6.865139 25 C 10.621371 8.977743 8.587274 2.459856 5.389361 26 C 11.801888 10.038956 9.745790 3.737298 4.831585 27 C 13.034343 11.340731 10.983592 4.877045 3.509197 28 C 13.204706 11.687579 11.195027 5.074835 2.595115 29 C 12.169782 10.799424 10.210679 4.230321 3.509602 30 C 10.844284 9.426014 8.870156 2.846898 4.832166 31 C 14.562141 13.093358 12.565899 6.476561 1.159996 32 H 2.151286 2.100061 3.131220 8.554382 16.145917 33 H 2.151227 3.228029 2.128448 7.340298 14.525790 34 H 5.856414 4.193953 4.459724 4.071702 11.132344 35 H 7.400892 6.889160 6.575010 5.472657 10.791509 36 H 6.019407 4.871814 4.030042 2.577367 9.737238 37 H 10.054196 8.034065 8.076026 3.350335 7.729011 38 H 11.848348 9.954630 9.788786 4.091201 5.632835 39 H 13.945318 12.178651 11.882127 5.839060 3.492123 40 H 12.483028 11.272378 10.589634 4.863168 3.492939 41 H 10.066246 8.800386 8.151327 2.481409 5.647973 42 H 3.934343 3.307828 2.069248 4.967273 12.172861 43 H 4.154248 2.794484 2.085480 5.150148 12.513701 11 12 13 14 15 11 C 0.000000 12 C 2.093229 0.000000 13 C 3.481057 2.536654 0.000000 14 C 4.054725 3.615108 1.517922 0.000000 15 C 4.644878 4.118928 2.695183 1.576485 0.000000 16 C 5.024100 5.034766 3.891462 2.589527 1.476557 17 C 5.730515 5.722282 4.985578 3.826557 2.448857 18 C 6.293959 5.855262 5.306301 4.375381 2.812337 19 C 5.789527 4.950885 4.519871 3.904403 2.441705 20 C 4.862694 3.901359 3.187147 2.688896 1.467489 21 C 5.470556 4.788568 2.598959 1.467246 1.586569 22 C 6.606749 6.174519 3.887609 2.619422 2.679564 23 C 8.505782 8.406843 6.088802 4.792382 4.887878 24 C 8.792041 8.378684 6.050980 4.834742 4.712940 25 C 10.189467 9.650024 7.337077 6.190068 5.937928 26 C 11.280158 10.867797 8.500444 7.333202 7.179184 27 C 12.569811 12.060871 9.711750 8.584787 8.344764 28 C 12.872962 12.169716 9.907921 8.852775 8.462992 29 C 11.938558 11.103424 8.937224 7.940391 7.447861 30 C 10.575462 9.800045 7.608387 6.570924 6.118779 31 C 14.267964 13.506278 11.270088 10.247849 9.816958 32 H 1.080203 3.137424 4.463123 4.870411 5.410245 33 H 3.151385 1.079534 2.875356 4.065278 4.432614 34 H 5.112995 5.462040 4.160596 2.758256 2.217485 35 H 7.346394 6.902567 6.352028 5.384775 3.812183 36 H 5.941912 4.882972 2.756395 2.175348 2.212190 37 H 9.280744 9.331134 7.030449 5.733164 5.866193 38 H 11.217029 10.980668 8.584150 7.386894 7.378560 39 H 13.423948 12.996582 10.616098 9.476003 9.294536 40 H 12.359675 11.383482 9.332681 8.420935 7.826618 41 H 9.896563 8.994829 6.914995 5.950661 5.389259 42 H 4.146476 2.666910 1.086059 2.177773 2.915447 43 H 3.904620 3.173498 1.092711 2.119451 3.566295 16 17 18 19 20 16 C 0.000000 17 C 1.347010 0.000000 18 C 2.412226 1.446412 0.000000 19 C 2.783016 2.388878 1.353501 0.000000 20 C 2.439490 2.728316 2.346552 1.338701 0.000000 21 C 2.638792 3.740778 4.073098 3.658413 2.645052 22 C 3.096888 4.144615 4.662884 4.598820 3.858073 23 C 4.747866 5.606093 6.338348 6.639588 6.124979 24 C 4.807294 5.540273 5.967530 6.148250 5.720882 25 C 6.038329 6.584420 6.819393 7.024427 6.760442 26 C 7.156272 7.703490 8.047897 8.348290 8.089290 27 C 8.341665 8.776135 8.986052 9.289083 9.133280 28 C 8.568299 8.882860 8.865652 9.090764 9.044414 29 C 7.669773 7.942266 7.776042 7.899517 7.885602 30 C 6.363439 6.741916 6.676161 6.776284 6.655986 31 C 9.923019 10.160432 10.057695 10.286930 10.315922 32 H 5.547375 6.175354 6.864929 6.519205 5.701336 33 H 5.522737 6.126150 6.014722 4.930497 3.929864 34 H 1.082049 2.112190 3.396562 3.864985 3.429966 35 H 3.309536 2.181377 1.088759 2.160897 3.326519 36 H 3.477654 4.394713 4.391981 3.715366 2.710106 37 H 5.578934 6.382558 7.201869 7.608294 7.136589 38 H 7.260765 7.899286 8.423149 8.775872 8.435448 39 H 9.227531 9.672431 9.953246 10.306327 10.141776 40 H 8.126650 8.294107 7.940777 7.989498 8.073504 41 H 5.770529 6.108232 5.887307 5.863439 5.764936 42 H 4.309645 5.252031 5.278798 4.281309 2.974930 43 H 4.676162 5.872953 6.293590 5.557900 4.223624 21 22 23 24 25 21 C 0.000000 22 C 1.477326 0.000000 23 C 3.889368 2.424015 0.000000 24 C 3.612710 2.217169 1.367472 0.000000 25 C 4.865201 3.588929 2.539415 1.475929 0.000000 26 C 6.093971 4.721068 3.028058 2.508277 1.400663 27 C 7.279952 5.973859 4.409280 3.779482 2.421889 28 C 7.452055 6.309411 5.208725 4.270048 2.794247 29 C 6.493571 5.522183 4.950367 3.765481 2.422115 30 C 5.133939 4.137418 3.768427 2.486441 1.400161 31 C 8.830213 7.727291 6.619691 5.705152 4.229366 32 H 6.295035 7.319187 9.048523 9.453560 10.878696 33 H 5.006962 6.459807 8.795551 8.607154 9.784034 34 H 2.953100 3.061479 4.297878 4.660521 5.984068 35 H 4.920653 5.321349 6.751190 6.294393 6.956574 36 H 1.085063 2.130500 4.480731 3.915052 4.954598 37 H 4.931927 3.483018 1.080062 2.211259 2.943064 38 H 6.288240 4.840267 2.737128 2.738054 2.162807 39 H 8.220442 6.865017 5.070249 4.652985 3.404396 40 H 6.954775 6.157991 5.889689 4.632869 3.404782 41 H 4.486007 3.745025 4.035494 2.679404 2.147789 42 H 2.758416 4.153831 6.485378 6.219319 7.373623 43 H 3.082515 4.119689 6.094653 6.159980 7.452583 26 27 28 29 30 26 C 0.000000 27 C 1.385470 0.000000 28 C 2.408019 1.399875 0.000000 29 C 2.788698 2.426204 1.399234 0.000000 30 C 2.413451 2.788301 2.407700 1.385961 0.000000 31 C 3.719714 2.453726 1.435119 2.454063 3.720157 32 H 11.912411 13.227448 13.597548 12.712243 11.340030 33 H 11.054637 12.179758 12.174980 11.040570 9.792249 34 H 6.957405 8.215788 8.616700 7.863266 6.538292 35 H 8.138957 8.955984 8.742500 7.661857 6.695170 36 H 6.256137 7.326655 7.329477 6.260924 4.973250 37 H 2.921956 4.251862 5.281653 5.303209 4.303964 38 H 1.084197 2.130999 3.384520 3.872734 3.402238 39 H 2.146557 1.083879 2.157674 3.408153 3.872165 40 H 3.872707 3.408318 2.157094 1.084015 2.147396 41 H 3.392908 3.871535 3.392000 2.144323 1.083268 42 H 8.613651 9.736640 9.785034 8.719244 7.450971 43 H 8.518667 9.747883 10.033673 9.153051 7.834922 31 32 33 34 35 31 C 0.000000 32 H 15.004875 0.000000 33 H 13.463967 4.167089 0.000000 34 H 10.002908 5.505081 6.089420 0.000000 35 H 9.843971 7.879814 7.009234 4.190793 0.000000 36 H 8.647647 6.864296 4.867153 3.962647 5.175440 37 H 6.621122 9.745443 9.773583 5.003192 7.555333 38 H 4.582691 11.781518 11.260154 6.902522 8.584440 39 H 2.675699 14.045007 13.151477 9.021200 9.910692 40 H 2.676373 13.173920 11.227571 8.444226 7.748038 41 H 4.595620 10.705099 8.921354 6.101317 5.936317 42 H 11.094058 5.195474 2.573427 4.785742 6.271516 43 H 11.398822 4.811600 3.526584 4.753799 7.325711 36 37 38 39 40 36 H 0.000000 37 H 5.552585 0.000000 38 H 6.592025 2.279201 0.000000 39 H 8.315126 4.705121 2.453591 0.000000 40 H 6.593049 6.320789 4.956714 4.303486 0.000000 41 H 4.197423 4.776219 4.296431 4.955402 2.475133 42 H 2.491039 7.490603 8.824003 10.690402 9.000019 43 H 3.227256 6.970259 8.518580 10.597738 9.612355 41 42 43 41 H 0.000000 42 H 6.659935 0.000000 43 H 7.238121 1.775717 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3260127 0.0643713 0.0619549 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9295414467 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8953916945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.001181 0.001803 -0.001192 Rot= 1.000000 -0.000044 0.000030 0.000081 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2855 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1307. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2150 377. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461675 A.U. after 10 cycles NFock= 10 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 -0.000025337 0.000036672 -0.000072194 2 9 -0.000074311 -0.000027135 -0.000001264 3 9 -0.000072242 0.000017702 0.000008631 4 8 0.000009212 0.000148386 0.000141983 5 1 0.000030376 -0.000046092 -0.000128978 6 7 -0.000085001 -0.000055834 0.000021580 7 7 0.000031591 0.000017649 0.000019959 8 7 0.000092089 -0.000056923 0.000070801 9 7 -0.000048133 -0.000042242 0.000025440 10 7 0.000023533 -0.000047364 -0.000071311 11 6 0.000049541 0.000084921 -0.000066308 12 6 -0.000019384 -0.000048491 0.000011628 13 6 -0.000169350 0.000039540 -0.000019448 14 6 0.000077092 -0.000193613 -0.000031857 15 6 -0.000040371 0.000143535 0.000064856 16 6 -0.000068686 -0.000078645 -0.000030162 17 6 0.000169722 0.000084183 0.000055136 18 6 0.000018995 -0.000070495 -0.000063725 19 6 -0.000073155 0.000043785 0.000086786 20 6 0.000101958 -0.000017686 -0.000048651 21 6 -0.000072807 -0.000000653 -0.000029709 22 6 0.000025665 -0.000103186 0.000065957 23 6 0.000070286 0.000044114 0.000009833 24 6 0.000008765 0.000072236 -0.000027582 25 6 0.000002990 0.000036425 0.000011167 26 6 0.000019763 0.000080944 -0.000024327 27 6 0.000034633 0.000080484 -0.000051113 28 6 0.000000325 -0.000030075 -0.000006260 29 6 -0.000033650 -0.000096318 0.000043709 30 6 -0.000005340 -0.000095426 -0.000034799 31 6 -0.000044692 0.000086125 0.000129888 32 1 0.000002102 -0.000002991 -0.000033889 33 1 0.000014029 0.000025939 -0.000025395 34 1 -0.000010158 -0.000010998 -0.000009474 35 1 -0.000000946 0.000023526 -0.000015263 36 1 0.000002827 0.000039435 0.000025856 37 1 -0.000004948 -0.000026860 0.000002230 38 1 0.000005554 -0.000040873 -0.000016953 39 1 -0.000011364 0.000002763 0.000032446 40 1 -0.000006744 0.000014489 0.000018861 41 1 0.000014080 -0.000000604 -0.000033030 42 1 0.000009095 0.000023002 -0.000001944 43 1 0.000052396 -0.000053348 -0.000003114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193613 RMS 0.000059157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139004 RMS 0.000032027 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= -2.36D-06 DEPred=-1.96D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8081D-02 Trust test= 1.21D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00466 0.01039 0.01090 0.01120 Eigenvalues --- 0.01450 0.01513 0.01570 0.01634 0.01787 Eigenvalues --- 0.01803 0.01823 0.01853 0.01922 0.02076 Eigenvalues --- 0.02099 0.02110 0.02141 0.02154 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02216 0.02217 Eigenvalues --- 0.02296 0.02349 0.02384 0.02441 0.02499 Eigenvalues --- 0.02517 0.02559 0.02670 0.02879 0.02971 Eigenvalues --- 0.03742 0.04666 0.05280 0.05685 0.06565 Eigenvalues --- 0.07132 0.08776 0.09181 0.10909 0.12229 Eigenvalues --- 0.12816 0.15690 0.15873 0.15984 0.15999 Eigenvalues --- 0.15999 0.16001 0.16007 0.16028 0.16283 Eigenvalues --- 0.16534 0.17629 0.17930 0.20450 0.20925 Eigenvalues --- 0.22019 0.22743 0.22959 0.23221 0.23371 Eigenvalues --- 0.23882 0.24128 0.24330 0.24457 0.24690 Eigenvalues --- 0.24859 0.24999 0.25000 0.25724 0.26328 Eigenvalues --- 0.28689 0.30308 0.30375 0.31029 0.31542 Eigenvalues --- 0.33025 0.33433 0.34190 0.34628 0.34996 Eigenvalues --- 0.35058 0.35102 0.35212 0.35320 0.35373 Eigenvalues --- 0.35403 0.35432 0.35581 0.35697 0.35777 Eigenvalues --- 0.35924 0.35972 0.36569 0.39063 0.40333 Eigenvalues --- 0.41933 0.42552 0.43569 0.45815 0.46506 Eigenvalues --- 0.46662 0.47289 0.47985 0.48878 0.49427 Eigenvalues --- 0.50749 0.50907 0.52037 0.52456 0.54327 Eigenvalues --- 0.54984 0.56512 0.57974 0.59478 0.60613 Eigenvalues --- 0.62792 0.66293 1.29609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.36421182D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15228 0.28138 0.01102 -0.88417 0.19729 RFO-DIIS coefs: 0.39520 -0.14551 0.01322 0.01752 -0.03823 Iteration 1 RMS(Cart)= 0.00128950 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29267 -0.00006 -0.00002 -0.00010 -0.00012 3.29255 R2 3.23923 0.00003 -0.00014 0.00016 0.00002 3.23925 R3 2.53800 0.00008 0.00048 -0.00022 0.00026 2.53826 R4 2.55210 -0.00006 -0.00044 0.00024 -0.00020 2.55190 R5 1.84785 0.00014 -0.00029 0.00036 0.00006 1.84792 R6 2.59934 -0.00011 -0.00003 -0.00014 -0.00018 2.59916 R7 2.56090 -0.00011 0.00020 -0.00025 -0.00006 2.56084 R8 2.50044 0.00000 0.00043 -0.00029 0.00013 2.50057 R9 2.55977 0.00001 -0.00030 0.00021 -0.00008 2.55969 R10 2.49604 0.00006 -0.00003 0.00009 0.00006 2.49610 R11 2.53251 0.00001 -0.00036 0.00026 -0.00010 2.53241 R12 2.74577 0.00000 0.00013 -0.00012 0.00001 2.74578 R13 2.45979 -0.00002 0.00015 -0.00012 0.00003 2.45983 R14 2.60250 -0.00011 -0.00008 -0.00007 -0.00015 2.60235 R15 2.19207 -0.00009 0.00005 -0.00008 -0.00002 2.19205 R16 2.04129 0.00003 -0.00002 0.00005 0.00003 2.04132 R17 2.04002 0.00002 -0.00003 0.00004 0.00001 2.04003 R18 2.86846 -0.00002 -0.00021 0.00004 -0.00017 2.86828 R19 2.05235 0.00002 -0.00005 0.00006 0.00002 2.05237 R20 2.06493 0.00007 -0.00000 0.00010 0.00010 2.06503 R21 2.97912 0.00010 0.00088 -0.00002 0.00086 2.97999 R22 2.77269 0.00005 -0.00006 0.00007 0.00001 2.77270 R23 2.79029 0.00004 -0.00016 0.00008 -0.00008 2.79021 R24 2.77315 0.00004 -0.00003 0.00000 -0.00003 2.77313 R25 2.99818 -0.00001 -0.00053 0.00013 -0.00040 2.99778 R26 2.54548 -0.00004 -0.00014 0.00009 -0.00005 2.54543 R27 2.04478 0.00001 0.00001 0.00001 0.00001 2.04479 R28 2.73332 -0.00005 -0.00007 -0.00011 -0.00018 2.73315 R29 2.55775 -0.00005 0.00019 -0.00011 0.00009 2.55783 R30 2.05746 0.00001 -0.00009 0.00008 -0.00001 2.05745 R31 2.52978 0.00003 0.00025 -0.00009 0.00016 2.52994 R32 2.79174 -0.00001 0.00001 0.00001 0.00002 2.79176 R33 2.05047 0.00004 0.00001 0.00006 0.00007 2.05054 R34 2.58415 0.00001 0.00001 0.00001 0.00002 2.58416 R35 2.04102 0.00002 -0.00004 0.00006 0.00002 2.04104 R36 2.78910 -0.00000 0.00005 -0.00003 0.00002 2.78912 R37 2.64687 -0.00005 0.00001 -0.00005 -0.00004 2.64683 R38 2.64592 -0.00009 -0.00022 0.00005 -0.00017 2.64575 R39 2.61816 0.00004 0.00019 -0.00010 0.00009 2.61825 R40 2.04884 0.00004 -0.00006 0.00010 0.00004 2.04888 R41 2.64538 -0.00006 -0.00014 0.00003 -0.00011 2.64527 R42 2.04824 0.00003 -0.00007 0.00009 0.00002 2.04825 R43 2.64417 -0.00005 -0.00004 -0.00003 -0.00007 2.64410 R44 2.71198 0.00007 0.00010 0.00003 0.00013 2.71211 R45 2.61909 0.00006 0.00021 -0.00008 0.00013 2.61922 R46 2.04849 0.00002 -0.00011 0.00010 -0.00000 2.04849 R47 2.04708 0.00003 0.00003 0.00002 0.00005 2.04713 A1 1.55433 -0.00005 -0.00012 -0.00001 -0.00012 1.55421 A2 1.86564 0.00002 0.00015 0.00015 0.00030 1.86594 A3 1.79414 0.00003 -0.00053 0.00037 -0.00016 1.79398 A4 1.79369 0.00003 -0.00019 0.00015 -0.00005 1.79364 A5 1.91049 -0.00005 0.00023 -0.00022 0.00001 1.91050 A6 2.09545 0.00005 -0.00003 0.00001 -0.00002 2.09543 A7 2.27703 0.00001 -0.00022 0.00020 -0.00002 2.27702 A8 1.94930 0.00002 -0.00011 0.00009 -0.00001 1.94929 A9 2.00032 -0.00002 0.00034 -0.00023 0.00011 2.00043 A10 2.15909 -0.00001 -0.00022 0.00007 -0.00016 2.15893 A11 2.12378 0.00003 -0.00011 0.00016 0.00005 2.12382 A12 1.92611 0.00002 0.00016 -0.00007 0.00009 1.92620 A13 2.21320 -0.00004 -0.00002 -0.00014 -0.00016 2.21304 A14 2.14387 0.00002 -0.00013 0.00020 0.00007 2.14394 A15 1.92403 0.00008 0.00030 -0.00013 0.00017 1.92420 A16 1.89022 -0.00002 0.00002 -0.00001 0.00001 1.89023 A17 1.90581 -0.00005 -0.00023 -0.00002 -0.00025 1.90555 A18 1.96262 -0.00003 0.00001 -0.00001 -0.00000 1.96262 A19 1.87510 0.00001 0.00017 -0.00003 0.00013 1.87524 A20 1.90548 0.00001 -0.00028 0.00020 -0.00007 1.90541 A21 1.97533 -0.00002 0.00028 -0.00020 0.00008 1.97541 A22 2.00434 0.00002 -0.00001 -0.00006 -0.00007 2.00426 A23 2.00838 0.00001 -0.00027 0.00025 -0.00002 2.00836 A24 2.11421 0.00001 -0.00023 0.00013 -0.00010 2.11411 A25 2.11278 0.00002 0.00032 -0.00002 0.00030 2.11308 A26 2.02441 -0.00003 -0.00018 -0.00019 -0.00037 2.02403 A27 2.16525 0.00003 -0.00028 0.00015 -0.00014 2.16511 A28 1.95326 0.00001 -0.00009 0.00016 0.00008 1.95334 A29 2.07555 -0.00000 0.00059 -0.00016 0.00044 2.07599 A30 2.09373 -0.00001 0.00011 -0.00008 0.00003 2.09376 A31 2.09826 -0.00005 0.00010 -0.00020 -0.00010 2.09816 A32 2.08304 0.00004 -0.00001 0.00014 0.00013 2.08318 A33 2.10176 0.00001 -0.00008 0.00005 -0.00003 2.10173 A34 2.10757 -0.00003 -0.00040 0.00014 -0.00027 2.10731 A35 2.07567 -0.00003 0.00016 -0.00018 -0.00002 2.07565 A36 2.08375 0.00006 0.00023 0.00002 0.00025 2.08400 A37 2.04350 0.00002 -0.00006 0.00018 0.00012 2.04362 A38 2.06030 0.00001 0.00022 -0.00013 0.00009 2.06039 A39 2.16586 -0.00003 -0.00019 -0.00004 -0.00023 2.16562 A40 2.11694 -0.00001 -0.00017 -0.00004 -0.00021 2.11673 A41 2.05821 0.00005 -0.00008 0.00008 -0.00000 2.05821 A42 2.11104 -0.00004 -0.00012 -0.00000 -0.00013 2.11091 A43 2.10967 -0.00002 0.00025 -0.00008 0.00018 2.10985 A44 2.19283 -0.00002 0.00017 -0.00002 0.00015 2.19297 A45 2.02673 0.00002 -0.00033 0.00022 -0.00011 2.02662 A46 2.12835 0.00000 0.00016 0.00001 0.00018 2.12853 A47 1.92655 -0.00001 -0.00041 0.00011 -0.00029 1.92626 A48 1.94744 -0.00001 0.00003 -0.00018 -0.00015 1.94729 A49 1.99223 0.00004 0.00011 0.00001 0.00011 1.99235 A50 2.19488 0.00004 0.00003 0.00008 0.00011 2.19499 A51 2.09595 -0.00007 -0.00013 -0.00008 -0.00021 2.09574 A52 1.93169 0.00003 0.00017 -0.00005 0.00012 1.93180 A53 2.10249 -0.00003 -0.00043 0.00020 -0.00023 2.10226 A54 2.24895 -0.00000 0.00026 -0.00015 0.00011 2.24906 A55 1.99718 -0.00003 -0.00005 -0.00003 -0.00009 1.99710 A56 2.07836 -0.00002 0.00001 -0.00005 -0.00004 2.07832 A57 2.20760 0.00005 0.00004 0.00008 0.00012 2.20773 A58 2.11800 0.00004 0.00004 0.00005 0.00010 2.11810 A59 2.08799 -0.00002 0.00001 -0.00004 -0.00003 2.08796 A60 2.07719 -0.00003 -0.00006 -0.00001 -0.00007 2.07712 A61 2.10741 0.00002 0.00001 0.00002 0.00004 2.10745 A62 2.10270 -0.00002 0.00007 -0.00010 -0.00003 2.10267 A63 2.07301 0.00001 -0.00008 0.00008 -0.00000 2.07301 A64 2.08842 0.00003 -0.00005 0.00010 0.00005 2.08847 A65 2.09890 0.00001 -0.00009 0.00010 0.00001 2.09891 A66 2.09585 -0.00004 0.00014 -0.00020 -0.00006 2.09579 A67 2.09741 -0.00006 0.00011 -0.00020 -0.00009 2.09731 A68 2.09226 0.00004 -0.00000 0.00008 0.00007 2.09233 A69 2.09351 0.00003 -0.00010 0.00013 0.00002 2.09354 A70 2.08815 0.00004 -0.00015 0.00020 0.00005 2.08820 A71 2.09566 -0.00004 0.00019 -0.00022 -0.00004 2.09562 A72 2.09937 -0.00000 -0.00004 0.00003 -0.00001 2.09936 A73 2.10775 0.00000 0.00014 -0.00010 0.00003 2.10779 A74 2.08011 -0.00002 0.00008 -0.00010 -0.00003 2.08008 A75 2.09532 0.00002 -0.00021 0.00021 -0.00001 2.09531 A76 3.14188 -0.00003 0.00032 -0.00023 0.00009 3.14197 A77 3.14129 0.00001 0.00018 -0.00004 0.00014 3.14144 D1 0.00704 -0.00003 -0.00013 -0.00035 -0.00048 0.00656 D2 3.13173 -0.00001 0.00020 -0.00006 0.00014 3.13187 D3 -0.00805 0.00003 0.00017 0.00032 0.00049 -0.00757 D4 3.12271 0.00001 0.00022 -0.00003 0.00019 3.12290 D5 -0.85286 0.00001 0.00125 0.00022 0.00148 -0.85138 D6 1.67585 0.00002 0.00121 0.00009 0.00130 1.67716 D7 2.89848 -0.00001 0.00065 0.00020 0.00085 2.89933 D8 -0.00795 0.00001 -0.00005 0.00032 0.00027 -0.00768 D9 3.13437 0.00001 -0.00006 0.00015 0.00009 3.13447 D10 0.00682 -0.00002 0.00022 -0.00043 -0.00020 0.00661 D11 -3.13275 0.00001 -0.00037 0.00037 0.00001 -3.13274 D12 -0.00106 -0.00001 0.00027 -0.00019 0.00008 -0.00098 D13 3.12085 -0.00002 -0.00091 -0.00035 -0.00126 3.11959 D14 0.00570 -0.00000 -0.00014 -0.00009 -0.00022 0.00548 D15 -3.13661 0.00000 -0.00013 0.00008 -0.00005 -3.13666 D16 -0.00386 0.00002 -0.00032 0.00041 0.00008 -0.00377 D17 3.13581 -0.00000 0.00024 -0.00035 -0.00012 3.13569 D18 -3.12305 0.00003 0.00101 0.00059 0.00161 -3.12145 D19 0.01661 0.00001 0.00157 -0.00017 0.00140 0.01801 D20 -0.83734 -0.00001 -0.00155 -0.00007 -0.00162 -0.83896 D21 -2.99126 -0.00001 -0.00176 0.00003 -0.00173 -2.99299 D22 1.21878 0.00001 -0.00131 -0.00020 -0.00151 1.21728 D23 2.27985 -0.00003 -0.00300 -0.00028 -0.00328 2.27657 D24 0.12593 -0.00003 -0.00321 -0.00017 -0.00339 0.12254 D25 -1.94721 -0.00000 -0.00276 -0.00040 -0.00316 -1.95037 D26 -0.00392 0.00002 0.00006 0.00027 0.00033 -0.00360 D27 -3.12966 0.00000 -0.00026 0.00000 -0.00025 -3.12992 D28 -0.00256 0.00000 0.00008 -0.00001 0.00007 -0.00250 D29 -3.13481 0.00000 0.00030 -0.00018 0.00012 -3.13468 D30 1.17884 -0.00001 -0.00081 -0.00007 -0.00088 1.17795 D31 -1.30687 -0.00003 -0.00087 0.00016 -0.00071 -1.30759 D32 -2.61311 0.00000 -0.00040 0.00005 -0.00035 -2.61346 D33 -2.99317 0.00000 -0.00058 -0.00018 -0.00075 -2.99392 D34 0.80431 -0.00002 -0.00063 0.00005 -0.00058 0.80372 D35 -0.50193 0.00001 -0.00016 -0.00006 -0.00022 -0.50215 D36 -0.89613 0.00000 -0.00080 0.00005 -0.00076 -0.89688 D37 2.90135 -0.00002 -0.00086 0.00028 -0.00059 2.90076 D38 1.59511 0.00001 -0.00039 0.00017 -0.00022 1.59489 D39 -0.03154 -0.00002 -0.00126 0.00041 -0.00085 -0.03239 D40 -2.58277 -0.00002 -0.00018 0.00014 -0.00004 -2.58281 D41 2.44412 -0.00001 -0.00110 0.00013 -0.00097 2.44315 D42 -0.10711 -0.00002 -0.00002 -0.00014 -0.00016 -0.10727 D43 0.07995 0.00002 0.00048 0.00015 0.00063 0.08058 D44 2.67758 0.00000 0.00019 0.00014 0.00033 2.67791 D45 -2.39990 0.00002 -0.00013 0.00018 0.00005 -2.39985 D46 0.19774 0.00000 -0.00042 0.00017 -0.00025 0.19749 D47 -2.87643 -0.00001 0.00144 -0.00013 0.00132 -2.87511 D48 0.28198 -0.00001 0.00074 0.00021 0.00095 0.28293 D49 -0.25507 0.00000 0.00043 0.00012 0.00055 -0.25452 D50 2.90334 0.00000 -0.00028 0.00046 0.00018 2.90352 D51 2.30800 0.00000 0.00145 -0.00002 0.00143 2.30942 D52 -0.81678 -0.00000 0.00075 0.00031 0.00106 -0.81572 D53 0.02264 -0.00001 -0.00196 0.00018 -0.00178 0.02086 D54 3.06602 -0.00000 -0.00148 0.00024 -0.00124 3.06478 D55 -2.54931 -0.00000 -0.00089 0.00003 -0.00087 -2.55017 D56 0.49407 0.00000 -0.00041 0.00008 -0.00032 0.49375 D57 1.17756 0.00000 -0.00211 0.00020 -0.00191 1.17565 D58 -2.06225 0.00001 -0.00162 0.00026 -0.00136 -2.06361 D59 -0.23441 -0.00003 -0.00099 -0.00010 -0.00108 -0.23550 D60 -2.57238 0.00000 -0.00072 0.00005 -0.00068 -2.57305 D61 2.28164 -0.00003 0.00007 -0.00018 -0.00010 2.28154 D62 -0.05632 0.00000 0.00034 -0.00004 0.00031 -0.05602 D63 3.12901 0.00001 -0.00003 0.00009 0.00005 3.12906 D64 -0.20705 -0.00000 -0.00009 -0.00006 -0.00015 -0.20720 D65 -0.02958 0.00001 0.00068 -0.00025 0.00043 -0.02915 D66 2.91754 0.00000 0.00062 -0.00039 0.00023 2.91777 D67 -2.84790 -0.00002 -0.00045 -0.00028 -0.00073 -2.84864 D68 0.46239 -0.00001 -0.00019 -0.00040 -0.00059 0.46181 D69 0.48459 -0.00001 -0.00034 -0.00017 -0.00051 0.48407 D70 -2.48830 0.00000 -0.00007 -0.00029 -0.00036 -2.48867 D71 -0.25225 0.00004 0.00039 0.00040 0.00078 -0.25146 D72 2.70943 0.00003 0.00015 0.00052 0.00066 2.71010 D73 2.79417 -0.00001 0.00052 -0.00027 0.00024 2.79441 D74 -0.24622 -0.00002 0.00001 -0.00034 -0.00032 -0.24655 D75 -0.04843 -0.00003 -0.00054 -0.00035 -0.00089 -0.04932 D76 3.07534 -0.00001 -0.00019 -0.00005 -0.00024 3.07510 D77 1.28682 0.00001 0.00028 -0.00042 -0.00014 1.28668 D78 -1.87260 0.00003 0.00063 -0.00012 0.00051 -1.87208 D79 -2.66678 -0.00002 -0.00016 -0.00044 -0.00061 -2.66739 D80 0.45699 -0.00000 0.00019 -0.00015 0.00005 0.45703 D81 0.00781 -0.00003 -0.00017 -0.00025 -0.00042 0.00739 D82 3.13925 -0.00002 -0.00042 -0.00007 -0.00049 3.13876 D83 -3.12179 -0.00000 -0.00023 0.00014 -0.00009 -3.12188 D84 0.00964 0.00000 -0.00047 0.00032 -0.00015 0.00949 D85 -2.95220 0.00000 0.00021 0.00001 0.00022 -2.95198 D86 0.18990 0.00000 0.00022 0.00001 0.00023 0.19014 D87 0.19998 -0.00000 0.00046 -0.00018 0.00029 0.20026 D88 -2.94110 -0.00000 0.00047 -0.00018 0.00030 -2.94080 D89 -3.13208 0.00000 0.00000 0.00002 0.00002 -3.13206 D90 0.02171 0.00000 -0.00008 0.00011 0.00003 0.02174 D91 0.00900 0.00000 -0.00001 0.00001 0.00000 0.00901 D92 -3.12039 0.00000 -0.00009 0.00011 0.00002 -3.12037 D93 3.13408 -0.00000 -0.00000 -0.00002 -0.00002 3.13406 D94 -0.00629 -0.00000 0.00012 -0.00012 0.00000 -0.00629 D95 -0.00700 -0.00000 0.00001 -0.00002 -0.00001 -0.00701 D96 3.13581 -0.00000 0.00013 -0.00012 0.00001 3.13582 D97 -0.00485 0.00000 -0.00002 0.00002 -0.00000 -0.00485 D98 -3.14021 0.00000 -0.00001 0.00002 0.00000 -3.14020 D99 3.12475 -0.00000 0.00006 -0.00008 -0.00002 3.12473 D100 -0.01061 -0.00000 0.00007 -0.00008 -0.00001 -0.01062 D101 -0.00140 -0.00000 0.00005 -0.00005 0.00000 -0.00140 D102 -3.13981 -0.00000 0.00008 -0.00006 0.00002 -3.13979 D103 3.13397 -0.00000 0.00004 -0.00005 -0.00000 3.13397 D104 -0.00444 -0.00000 0.00008 -0.00006 0.00002 -0.00442 D105 0.00337 0.00000 -0.00005 0.00004 -0.00001 0.00336 D106 -3.14001 0.00000 -0.00003 0.00003 -0.00001 -3.14002 D107 -3.14141 0.00000 -0.00009 0.00006 -0.00003 -3.14144 D108 -0.00161 -0.00000 -0.00006 0.00004 -0.00003 -0.00163 D109 0.00089 0.00000 0.00002 -0.00001 0.00001 0.00090 D110 3.14126 0.00000 -0.00010 0.00009 -0.00001 3.14125 D111 -3.13891 0.00000 0.00000 0.00001 0.00001 -3.13890 D112 0.00145 0.00000 -0.00012 0.00011 -0.00001 0.00144 Item Value Threshold Converged? Maximum Force 0.000139 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.009043 0.000006 NO RMS Displacement 0.001290 0.000004 NO Predicted change in Energy=-6.252789D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730222 5.240162 7.314748 2 9 0 -1.082196 8.018213 3.891035 3 9 0 3.942570 9.707038 4.063676 4 8 0 3.113597 5.632613 4.849322 5 1 0 3.279541 5.419382 3.909516 6 7 0 5.209033 7.485593 0.926312 7 7 0 4.345319 6.051421 2.432782 8 7 0 4.956261 7.084417 3.060807 9 7 0 2.067588 7.504832 8.473886 10 7 0 -0.543815 9.411830 15.372241 11 6 0 4.521169 6.340840 1.156052 12 6 0 5.460345 7.926546 2.148351 13 6 0 4.960603 7.153832 4.512146 14 6 0 3.562630 6.916519 5.053592 15 6 0 2.450692 8.030456 4.956229 16 6 0 1.092239 7.560244 4.619172 17 6 0 0.152724 8.436325 4.214016 18 6 0 0.396104 9.854903 4.356287 19 6 0 1.686037 10.264345 4.333455 20 6 0 2.694057 9.394318 4.472352 21 6 0 3.120540 7.537733 6.307177 22 6 0 2.339531 6.871569 7.369617 23 6 0 1.069387 5.464690 8.880364 24 6 0 1.347040 6.719978 9.346371 25 6 0 0.942505 7.281791 10.649873 26 6 0 0.410563 6.470188 11.659888 27 6 0 0.024490 7.012781 12.874877 28 6 0 0.172785 8.386659 13.098384 29 6 0 0.709718 9.207445 12.100507 30 6 0 1.090162 8.653490 10.888287 31 6 0 -0.223504 8.953370 14.355985 32 1 0 4.139979 5.703068 0.371951 33 1 0 5.989262 8.829363 2.414006 34 1 0 0.855663 6.508785 4.715664 35 1 0 -0.441720 10.492959 4.632557 36 1 0 3.766969 8.309719 6.711667 37 1 0 0.511995 4.672402 9.358017 38 1 0 0.304081 5.401961 11.507948 39 1 0 -0.385035 6.377142 13.651451 40 1 0 0.825216 10.270937 12.275807 41 1 0 1.506312 9.282888 10.110981 42 1 0 5.360829 8.119698 4.806196 43 1 0 5.603512 6.363553 4.907447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229634 0.000000 3 F 5.951213 5.303791 0.000000 4 O 2.854132 4.920780 4.231475 0.000000 5 H 3.745413 5.077303 4.341356 0.977875 0.000000 6 N 7.612898 6.975158 4.047444 4.818132 4.109949 7 N 5.597363 5.954216 4.023128 2.744486 1.927719 8 N 5.648417 6.166378 2.985207 2.949903 2.510784 9 N 2.566348 5.584552 5.274013 4.211508 5.162499 10 N 9.353996 11.578001 12.169570 11.763969 12.726026 11 C 6.850578 6.456889 4.485571 4.015356 3.157893 12 C 6.915355 6.771276 3.023618 4.250246 3.760781 13 C 4.685304 6.135825 2.785028 2.416449 2.489468 14 C 3.358678 4.913215 2.985178 1.375417 1.905379 15 C 3.723899 3.689998 2.415218 2.490085 2.932628 16 C 3.613299 2.338394 3.611327 2.802609 3.141845 17 C 4.724246 1.343191 4.000030 4.126886 4.355646 18 C 5.641648 2.403177 3.561587 5.045353 5.309205 19 C 5.842300 3.592207 2.339938 4.874114 5.117875 20 C 5.124959 4.060995 1.350405 3.803754 4.057054 21 C 2.868277 4.871508 3.227215 2.398932 3.203353 22 C 1.742342 5.012338 4.640998 2.913087 3.868432 23 C 1.714137 6.003598 7.032296 4.522863 5.440236 24 C 2.542473 6.111243 6.600468 4.952428 5.914854 25 C 3.988960 7.093914 7.632837 6.409355 7.373108 26 C 4.704753 8.061005 8.980797 7.375076 8.330876 27 C 6.080027 9.107418 10.012374 8.709591 9.670159 28 C 6.765833 9.299785 9.878291 9.180424 10.143568 29 C 6.299543 8.486498 8.677072 8.434320 9.383269 30 C 4.983037 7.354199 7.471379 7.049049 7.997254 31 C 8.196583 10.541681 11.129052 10.608502 11.571046 32 H 7.363671 6.709319 5.449732 4.594047 3.651739 33 H 7.418831 7.269463 2.771403 4.941602 4.605118 34 H 3.021505 2.591078 4.492539 2.425656 2.777023 35 H 6.285170 2.661660 4.490355 6.025797 6.333384 36 H 3.732857 5.617414 2.999199 3.325977 4.055081 37 H 2.445685 6.604831 8.071335 5.293266 6.156578 38 H 4.432040 8.172142 9.337530 7.230759 8.160259 39 H 6.776491 9.921939 11.033667 9.501170 10.452355 40 H 7.123190 8.889173 8.801987 9.050051 9.977782 41 H 4.920638 6.854743 6.533388 6.602494 7.518589 42 H 5.269332 6.508485 2.254428 3.352239 3.525266 43 H 4.696752 6.962017 3.827477 2.595637 2.699661 6 7 8 9 10 6 N 0.000000 7 N 2.252178 0.000000 8 N 2.186529 1.354528 0.000000 9 N 8.175262 6.617809 6.150008 0.000000 10 N 15.668137 14.234661 13.683533 7.618620 0.000000 11 C 1.355138 1.320881 2.090527 7.805487 15.400814 12 C 1.323245 2.200063 1.340096 7.190342 14.598878 13 C 3.609708 2.432620 1.453004 4.918142 12.383006 14 C 4.479836 2.868735 2.437537 3.778845 11.382617 15 C 4.913813 3.724779 3.281081 3.577283 10.925592 16 C 5.530893 4.199925 4.193516 3.976580 11.033292 17 C 6.105666 5.141830 5.121671 4.762444 11.222422 18 C 6.367311 5.810564 5.490801 5.027058 11.064854 19 C 5.633967 5.332267 4.735604 4.990356 11.293972 20 C 4.747919 4.249879 3.527842 4.469328 11.370651 21 C 5.772195 4.326678 3.756898 2.409236 9.955657 22 C 7.080060 5.391490 5.045634 1.301685 8.877421 23 C 9.191717 7.255846 7.183213 2.307338 7.767033 24 C 9.295082 7.565339 7.257245 1.377104 6.865312 25 C 10.620379 8.978504 8.587381 2.459773 5.389524 26 C 11.801103 10.039779 9.746016 3.737222 4.831734 27 C 13.033466 11.341566 10.983782 4.876996 3.509307 28 C 13.203600 11.688389 11.195107 5.074829 2.595171 29 C 12.168453 10.800138 10.210610 4.230258 3.509610 30 C 10.842971 9.426684 8.870070 2.846772 4.832267 31 C 14.561008 13.094205 12.565985 6.476608 1.159983 32 H 2.151183 2.100128 3.131196 8.554677 16.146254 33 H 2.151211 3.227982 2.128446 7.338668 14.523643 34 H 5.853647 4.195049 4.459239 4.072481 11.133231 35 H 7.396723 6.890719 6.574706 5.475522 10.794446 36 H 6.019059 4.872705 4.030454 2.577043 9.736685 37 H 10.053351 8.034609 8.076147 3.350256 7.729670 38 H 11.847831 9.955503 9.789158 4.091156 5.633004 39 H 13.944584 12.179527 11.882399 5.839026 3.492229 40 H 12.481468 11.273003 10.589413 4.863068 3.492880 41 H 10.064719 8.800970 8.151096 2.481249 5.648053 42 H 3.934289 3.307888 2.069267 4.967438 12.172745 43 H 4.155000 2.793644 2.085344 5.150219 12.513733 11 12 13 14 15 11 C 0.000000 12 C 2.093125 0.000000 13 C 3.481009 2.536603 0.000000 14 C 4.054753 3.614125 1.517831 0.000000 15 C 4.645753 4.117400 2.695428 1.576940 0.000000 16 C 5.023714 5.031846 3.891126 2.589582 1.476517 17 C 5.729356 5.718189 4.984915 3.826508 2.448728 18 C 6.293354 5.851502 5.306103 4.375754 2.812450 19 C 5.790316 4.948271 4.519956 3.904886 2.441885 20 C 4.864145 3.899702 3.187255 2.689191 1.467475 21 C 5.470686 4.787660 2.599105 1.467251 1.586358 22 C 6.606785 6.173659 3.887780 2.619535 2.679517 23 C 8.505729 8.406024 6.089014 4.792520 4.887739 24 C 8.792051 8.377742 6.051099 4.834813 4.712615 25 C 10.189449 9.648961 7.337110 6.190060 5.937399 26 C 11.280265 10.866950 8.500615 7.333340 7.178830 27 C 12.569904 12.059927 9.711868 8.584882 8.344285 28 C 12.872961 12.168533 9.907903 8.852742 8.462294 29 C 11.938412 11.102007 8.937034 7.940180 7.446945 30 C 10.575280 9.798643 7.608183 6.570679 6.117885 31 C 14.267987 13.505066 11.270069 10.247833 9.816236 32 H 1.080218 3.137326 4.463110 4.870683 5.411657 33 H 3.151269 1.079540 2.875367 4.063857 4.429743 34 H 5.112239 5.459326 4.160294 2.758281 2.217538 35 H 7.345505 6.898704 6.352115 5.385445 3.812445 36 H 5.942235 4.882437 2.756580 2.175310 2.211817 37 H 9.280592 9.330321 7.030652 5.733280 5.866072 38 H 11.217267 10.980101 8.584491 7.387201 7.378478 39 H 13.424126 12.995785 10.616308 9.476189 9.294174 40 H 12.359397 11.381825 9.332321 8.420567 7.825481 41 H 9.896250 8.993192 6.914619 5.950238 5.388126 42 H 4.146434 2.666712 1.086068 2.177697 2.915367 43 H 3.904478 3.174280 1.092765 2.119511 3.566682 16 17 18 19 20 16 C 0.000000 17 C 1.346982 0.000000 18 C 2.412297 1.446319 0.000000 19 C 2.783234 2.388926 1.353547 0.000000 20 C 2.439509 2.728161 2.346529 1.338784 0.000000 21 C 2.638915 3.741220 4.074040 3.658933 2.644878 22 C 3.097572 4.145889 4.664477 4.599593 3.857991 23 C 4.748645 5.607646 6.339918 6.640130 6.124713 24 C 4.808053 5.541958 5.969336 6.148722 5.720368 25 C 6.038982 6.586118 6.821193 7.024642 6.759621 26 C 7.157136 7.705400 8.049789 8.348597 8.088607 27 C 8.342450 8.778008 8.987888 9.289203 9.132401 28 C 8.568862 8.884529 8.867349 9.090633 9.043264 29 C 7.670069 7.943652 7.777563 7.899198 7.884242 30 C 6.363725 6.743281 6.677734 6.776115 6.654737 31 C 9.923583 10.162106 10.059355 10.286695 10.314689 32 H 5.547675 6.174979 6.865076 6.520781 5.703446 33 H 5.518537 6.120432 6.008960 4.925566 3.926109 34 H 1.082056 2.112152 3.396595 3.865208 3.430044 35 H 3.309687 2.181349 1.088756 2.160804 3.326526 36 H 3.477704 4.395117 4.392965 3.715741 2.709618 37 H 5.579692 6.384116 7.203405 7.608838 7.136358 38 H 7.261860 7.901374 8.425166 8.776441 8.435076 39 H 9.228442 9.674430 9.955153 10.306538 10.141007 40 H 8.126698 8.295210 7.942041 7.988868 8.071861 41 H 5.770522 6.109260 5.888656 5.863051 5.763445 42 H 4.309155 5.251217 5.278432 4.281015 2.974522 43 H 4.676190 5.872676 6.293680 5.558080 4.223716 21 22 23 24 25 21 C 0.000000 22 C 1.477338 0.000000 23 C 3.889220 2.423826 0.000000 24 C 3.612579 2.217110 1.367480 0.000000 25 C 4.865013 3.588878 2.539512 1.475941 0.000000 26 C 6.093861 4.721065 3.028338 2.508335 1.400640 27 C 7.279820 5.973880 4.409595 3.779580 2.421933 28 C 7.451874 6.309442 5.208982 4.270164 2.794353 29 C 6.493279 5.522131 4.950445 3.765493 2.422121 30 C 5.133606 4.137294 3.768373 2.486355 1.400072 31 C 8.830060 7.727379 6.620036 5.705338 4.229541 32 H 6.295408 7.319449 9.048671 9.453826 10.878965 33 H 5.005462 6.458449 8.794315 8.605662 9.782343 34 H 2.953188 3.062179 4.298899 4.661491 5.984974 35 H 4.922135 5.323656 6.753577 6.297229 6.959581 36 H 1.085101 2.130434 4.480445 3.914716 4.954160 37 H 4.931759 3.482809 1.080073 2.211334 2.943321 38 H 6.288241 4.840309 2.737485 2.738128 2.162785 39 H 8.220364 6.865068 5.070620 4.653099 3.404442 40 H 6.954384 6.157886 5.889709 4.632840 3.404763 41 H 4.485557 3.744835 4.035339 2.679273 2.147713 42 H 2.758717 4.154178 6.485706 6.219558 7.373753 43 H 3.082709 4.119943 6.095105 6.160246 7.452758 26 27 28 29 30 26 C 0.000000 27 C 1.385517 0.000000 28 C 2.408043 1.399817 0.000000 29 C 2.788587 2.426054 1.399195 0.000000 30 C 2.413303 2.788212 2.407761 1.386031 0.000000 31 C 3.719835 2.453787 1.435188 2.454106 3.720293 32 H 11.912789 13.227840 13.597882 12.712449 11.340180 33 H 11.053231 12.178189 12.173057 11.038334 9.790073 34 H 6.958581 8.216910 8.617582 7.863839 6.538808 35 H 8.142018 8.959064 8.745533 7.664765 6.698094 36 H 6.255735 7.326210 7.328999 6.260375 4.972688 37 H 2.922488 4.252451 5.282151 5.303486 4.304075 38 H 1.084220 2.131057 3.384545 3.872645 3.402109 39 H 2.146615 1.083889 2.157593 3.408010 3.872086 40 H 3.872594 3.408171 2.157035 1.084013 2.147451 41 H 3.392795 3.871473 3.392064 2.144404 1.083294 42 H 8.613890 9.736806 9.785062 8.719117 7.450862 43 H 8.519011 9.748175 10.033803 9.152980 7.834831 31 32 33 34 35 31 C 0.000000 32 H 15.005254 0.000000 33 H 13.461972 4.166960 0.000000 34 H 10.003818 5.504885 6.085767 0.000000 35 H 9.846979 7.879580 7.003359 4.190913 0.000000 36 H 8.647182 6.864820 4.866056 3.962713 5.177093 37 H 6.621732 9.745456 9.772413 5.004182 7.557673 38 H 4.582812 11.781986 11.259136 6.903942 8.587519 39 H 2.675708 14.045470 13.150103 9.022469 9.913809 40 H 2.676366 13.174022 11.225000 8.444553 7.750722 41 H 4.595748 10.705139 8.918853 6.101511 5.939043 42 H 11.094063 5.195488 2.573155 4.785369 6.271530 43 H 11.398953 4.811330 3.527928 4.753940 7.326144 36 37 38 39 40 36 H 0.000000 37 H 5.552305 0.000000 38 H 6.591734 2.279844 0.000000 39 H 8.314721 4.705781 2.453663 0.000000 40 H 6.592415 6.321012 4.956623 4.303341 0.000000 41 H 4.196780 4.776212 4.296332 4.955349 2.475198 42 H 2.491449 7.490935 8.824413 10.690649 8.999706 43 H 3.227331 6.970731 8.519110 10.598136 9.612101 41 42 43 41 H 0.000000 42 H 6.659658 0.000000 43 H 7.237840 1.775724 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259544 0.0643731 0.0619563 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8903953814 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8562470764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.001233 0.001083 -0.000681 Rot= 1.000000 -0.000025 0.000012 0.000057 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36289452. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2419 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1991. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1749 1298. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461746 A.U. after 8 cycles NFock= 8 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 0.000016494 0.000048908 -0.000030316 2 9 -0.000003381 0.000012930 0.000000115 3 9 0.000003759 0.000032060 -0.000020511 4 8 -0.000003705 0.000120408 0.000130066 5 1 0.000032434 -0.000036167 -0.000104386 6 7 -0.000029383 -0.000081309 0.000128377 7 7 0.000013369 -0.000011420 -0.000029238 8 7 0.000058916 -0.000014583 0.000117976 9 7 -0.000008560 -0.000037391 -0.000015046 10 7 0.000011421 -0.000040034 -0.000051173 11 6 -0.000006971 0.000055081 -0.000101290 12 6 -0.000014901 0.000044452 -0.000072873 13 6 -0.000041596 0.000014835 -0.000002973 14 6 -0.000007152 -0.000136666 -0.000018068 15 6 -0.000026042 0.000093806 -0.000017307 16 6 -0.000015832 -0.000075413 -0.000008303 17 6 0.000025931 0.000041500 0.000032847 18 6 0.000035723 -0.000051862 -0.000030432 19 6 -0.000044150 0.000026941 0.000054306 20 6 -0.000000765 -0.000030025 -0.000001035 21 6 -0.000008280 0.000012421 -0.000024194 22 6 0.000002498 -0.000036131 0.000026835 23 6 0.000007498 0.000006080 0.000017682 24 6 -0.000000442 0.000025813 -0.000010735 25 6 0.000003256 -0.000015219 0.000009912 26 6 -0.000000613 0.000050288 0.000014492 27 6 0.000029567 0.000009832 -0.000069088 28 6 -0.000009240 0.000004280 0.000023705 29 6 -0.000008716 -0.000080252 -0.000013650 30 6 -0.000004408 0.000007472 0.000003697 31 6 -0.000015326 0.000061020 0.000068382 32 1 0.000000414 -0.000007833 -0.000017502 33 1 0.000009375 0.000017961 -0.000014129 34 1 -0.000005385 -0.000003229 0.000000349 35 1 -0.000014920 0.000012382 -0.000016866 36 1 0.000001482 0.000014224 0.000023888 37 1 -0.000008726 -0.000011624 0.000013878 38 1 0.000004512 -0.000027782 -0.000013047 39 1 -0.000008104 -0.000001651 0.000022571 40 1 -0.000004050 0.000016734 0.000013366 41 1 0.000007416 -0.000004803 -0.000015059 42 1 0.000005988 0.000004711 -0.000004438 43 1 0.000020597 -0.000030745 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136666 RMS 0.000040038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113565 RMS 0.000021450 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -7.06D-07 DEPred=-6.25D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 9.17D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00417 0.01053 0.01090 0.01134 Eigenvalues --- 0.01356 0.01459 0.01538 0.01630 0.01787 Eigenvalues --- 0.01805 0.01824 0.01859 0.01908 0.02060 Eigenvalues --- 0.02099 0.02109 0.02152 0.02155 0.02159 Eigenvalues --- 0.02187 0.02188 0.02213 0.02216 0.02217 Eigenvalues --- 0.02301 0.02376 0.02411 0.02434 0.02483 Eigenvalues --- 0.02520 0.02612 0.02688 0.02887 0.03196 Eigenvalues --- 0.03753 0.04635 0.05260 0.05721 0.06604 Eigenvalues --- 0.07334 0.08634 0.09182 0.10898 0.12132 Eigenvalues --- 0.12868 0.15778 0.15871 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16034 0.16088 Eigenvalues --- 0.16565 0.17685 0.18013 0.20401 0.20912 Eigenvalues --- 0.22017 0.22671 0.22992 0.23076 0.23326 Eigenvalues --- 0.23870 0.24139 0.24216 0.24500 0.24635 Eigenvalues --- 0.24879 0.24995 0.25001 0.25748 0.26230 Eigenvalues --- 0.28589 0.30154 0.30368 0.31120 0.31962 Eigenvalues --- 0.33085 0.33468 0.34184 0.34597 0.35009 Eigenvalues --- 0.35039 0.35104 0.35195 0.35324 0.35378 Eigenvalues --- 0.35401 0.35431 0.35580 0.35706 0.35751 Eigenvalues --- 0.35923 0.35976 0.36598 0.38800 0.40304 Eigenvalues --- 0.41942 0.42552 0.43656 0.45849 0.46381 Eigenvalues --- 0.46684 0.47775 0.48067 0.48443 0.49434 Eigenvalues --- 0.50454 0.51043 0.52211 0.52442 0.54303 Eigenvalues --- 0.55352 0.56020 0.57483 0.59296 0.60579 Eigenvalues --- 0.62846 0.66397 1.28856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.64322217D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21790 0.13074 -0.31823 -0.34147 0.32907 RFO-DIIS coefs: 0.09783 -0.14867 0.02733 0.01323 -0.00772 Iteration 1 RMS(Cart)= 0.00080540 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29255 -0.00004 -0.00012 -0.00002 -0.00013 3.29242 R2 3.23925 0.00003 0.00001 0.00006 0.00007 3.23932 R3 2.53826 -0.00000 0.00021 -0.00011 0.00010 2.53836 R4 2.55190 0.00002 -0.00016 0.00012 -0.00004 2.55185 R5 1.84792 0.00011 0.00007 0.00008 0.00015 1.84807 R6 2.59916 -0.00009 -0.00012 -0.00009 -0.00021 2.59895 R7 2.56084 -0.00008 -0.00004 -0.00008 -0.00012 2.56072 R8 2.50057 -0.00004 0.00007 -0.00008 -0.00001 2.50056 R9 2.55969 0.00007 -0.00011 0.00016 0.00005 2.55974 R10 2.49610 0.00003 0.00005 0.00001 0.00006 2.49616 R11 2.53241 0.00004 -0.00007 0.00009 0.00003 2.53244 R12 2.74578 -0.00001 -0.00002 -0.00000 -0.00002 2.74576 R13 2.45983 -0.00003 0.00001 -0.00003 -0.00002 2.45981 R14 2.60235 -0.00003 -0.00012 0.00003 -0.00010 2.60225 R15 2.19205 -0.00006 -0.00003 -0.00001 -0.00003 2.19202 R16 2.04132 0.00002 0.00002 0.00001 0.00003 2.04135 R17 2.04003 0.00001 0.00002 0.00001 0.00002 2.04006 R18 2.86828 0.00001 -0.00018 0.00014 -0.00004 2.86824 R19 2.05237 0.00000 0.00003 -0.00002 0.00001 2.05238 R20 2.06503 0.00004 0.00011 -0.00002 0.00009 2.06512 R21 2.97999 0.00006 0.00065 -0.00001 0.00064 2.98062 R22 2.77270 0.00001 -0.00002 -0.00002 -0.00004 2.77266 R23 2.79021 0.00003 -0.00002 -0.00001 -0.00004 2.79018 R24 2.77313 0.00002 0.00003 -0.00009 -0.00006 2.77306 R25 2.99778 0.00000 -0.00026 0.00012 -0.00014 2.99764 R26 2.54543 0.00001 -0.00005 0.00006 0.00001 2.54543 R27 2.04479 0.00000 0.00002 -0.00001 0.00000 2.04479 R28 2.73315 -0.00004 -0.00014 -0.00003 -0.00017 2.73298 R29 2.55783 -0.00004 0.00006 -0.00000 0.00005 2.55789 R30 2.05745 0.00001 -0.00000 0.00003 0.00003 2.05748 R31 2.52994 0.00001 0.00013 -0.00002 0.00012 2.53005 R32 2.79176 -0.00001 -0.00002 0.00003 0.00001 2.79178 R33 2.05054 0.00002 0.00007 -0.00002 0.00005 2.05060 R34 2.58416 -0.00000 0.00000 0.00001 0.00001 2.58417 R35 2.04104 0.00002 0.00003 -0.00000 0.00003 2.04107 R36 2.78912 -0.00001 0.00000 -0.00001 -0.00000 2.78912 R37 2.64683 -0.00003 -0.00006 0.00001 -0.00004 2.64678 R38 2.64575 -0.00002 -0.00016 0.00008 -0.00008 2.64568 R39 2.61825 -0.00001 0.00008 -0.00006 0.00001 2.61826 R40 2.04888 0.00003 0.00006 -0.00000 0.00005 2.04893 R41 2.64527 -0.00001 -0.00010 0.00006 -0.00004 2.64523 R42 2.04825 0.00002 0.00002 0.00001 0.00004 2.04829 R43 2.64410 -0.00002 -0.00007 0.00002 -0.00005 2.64405 R44 2.71211 0.00003 0.00013 -0.00006 0.00007 2.71219 R45 2.61922 -0.00000 0.00012 -0.00007 0.00005 2.61926 R46 2.04849 0.00002 0.00000 0.00003 0.00003 2.04852 R47 2.04713 0.00001 0.00005 -0.00002 0.00003 2.04716 A1 1.55421 -0.00000 -0.00010 0.00005 -0.00005 1.55416 A2 1.86594 0.00001 0.00025 -0.00013 0.00011 1.86606 A3 1.79398 0.00009 -0.00022 0.00031 0.00009 1.79408 A4 1.79364 0.00003 -0.00016 0.00022 0.00006 1.79370 A5 1.91050 -0.00005 0.00008 -0.00015 -0.00007 1.91043 A6 2.09543 0.00004 -0.00005 0.00006 0.00002 2.09545 A7 2.27702 0.00001 -0.00005 0.00008 0.00003 2.27704 A8 1.94929 0.00002 -0.00001 0.00003 0.00002 1.94931 A9 2.00043 -0.00005 0.00022 -0.00029 -0.00007 2.00036 A10 2.15893 0.00002 -0.00021 0.00019 -0.00001 2.15892 A11 2.12382 0.00003 -0.00001 0.00010 0.00008 2.12391 A12 1.92620 -0.00002 0.00008 -0.00010 -0.00001 1.92618 A13 2.21304 -0.00001 -0.00017 0.00006 -0.00011 2.21294 A14 2.14394 0.00003 0.00008 0.00004 0.00012 2.14406 A15 1.92420 0.00003 0.00007 0.00004 0.00011 1.92431 A16 1.89023 -0.00002 0.00001 -0.00005 -0.00004 1.89019 A17 1.90555 -0.00001 -0.00020 0.00005 -0.00015 1.90540 A18 1.96262 -0.00001 -0.00001 0.00002 0.00001 1.96263 A19 1.87524 0.00000 0.00015 -0.00008 0.00007 1.87530 A20 1.90541 0.00001 -0.00002 0.00002 -0.00001 1.90540 A21 1.97541 -0.00000 0.00002 0.00001 0.00003 1.97544 A22 2.00426 -0.00001 0.00007 -0.00010 -0.00003 2.00423 A23 2.00836 0.00000 -0.00011 0.00006 -0.00004 2.00832 A24 2.11411 0.00002 -0.00004 0.00005 0.00001 2.11412 A25 2.11308 -0.00000 0.00020 -0.00007 0.00014 2.11322 A26 2.02403 -0.00003 -0.00026 -0.00006 -0.00033 2.02371 A27 2.16511 0.00004 -0.00004 0.00015 0.00011 2.16522 A28 1.95334 0.00001 0.00005 0.00008 0.00013 1.95347 A29 2.07599 -0.00001 0.00031 -0.00013 0.00018 2.07618 A30 2.09376 0.00000 -0.00002 -0.00008 -0.00010 2.09366 A31 2.09816 -0.00003 -0.00007 -0.00007 -0.00014 2.09802 A32 2.08318 0.00002 0.00011 0.00002 0.00013 2.08331 A33 2.10173 0.00001 -0.00004 0.00005 0.00001 2.10174 A34 2.10731 0.00001 -0.00021 0.00011 -0.00010 2.10721 A35 2.07565 -0.00003 -0.00002 -0.00008 -0.00010 2.07555 A36 2.08400 0.00003 0.00021 -0.00001 0.00020 2.08420 A37 2.04362 0.00002 0.00011 0.00010 0.00021 2.04382 A38 2.06039 -0.00001 0.00007 -0.00011 -0.00004 2.06036 A39 2.16562 -0.00001 -0.00021 0.00006 -0.00015 2.16547 A40 2.11673 -0.00000 -0.00014 -0.00009 -0.00023 2.11650 A41 2.05821 0.00005 0.00003 0.00000 0.00003 2.05824 A42 2.11091 -0.00004 -0.00012 -0.00003 -0.00015 2.11076 A43 2.10985 -0.00001 0.00012 0.00004 0.00016 2.11001 A44 2.19297 -0.00003 0.00007 -0.00002 0.00005 2.19302 A45 2.02662 0.00003 -0.00008 0.00010 0.00001 2.02663 A46 2.12853 -0.00002 0.00014 -0.00005 0.00008 2.12861 A47 1.92626 0.00002 -0.00022 0.00009 -0.00012 1.92614 A48 1.94729 -0.00001 -0.00008 -0.00006 -0.00014 1.94715 A49 1.99235 0.00000 0.00009 -0.00004 0.00005 1.99240 A50 2.19499 0.00001 0.00005 0.00002 0.00008 2.19506 A51 2.09574 -0.00002 -0.00014 0.00002 -0.00013 2.09561 A52 1.93180 -0.00001 0.00009 -0.00007 0.00002 1.93182 A53 2.10226 0.00001 -0.00018 0.00013 -0.00005 2.10221 A54 2.24906 0.00000 0.00009 -0.00006 0.00003 2.24909 A55 1.99710 -0.00001 -0.00007 0.00003 -0.00004 1.99705 A56 2.07832 -0.00001 -0.00003 -0.00001 -0.00003 2.07828 A57 2.20773 0.00001 0.00010 -0.00002 0.00008 2.20781 A58 2.11810 0.00001 0.00008 -0.00001 0.00007 2.11817 A59 2.08796 -0.00001 -0.00002 -0.00001 -0.00003 2.08793 A60 2.07712 -0.00000 -0.00006 0.00002 -0.00004 2.07709 A61 2.10745 0.00000 0.00003 -0.00001 0.00002 2.10747 A62 2.10267 -0.00001 -0.00003 -0.00002 -0.00006 2.10261 A63 2.07301 0.00001 0.00000 0.00003 0.00003 2.07304 A64 2.08847 0.00002 0.00005 0.00000 0.00006 2.08852 A65 2.09891 0.00001 0.00001 0.00003 0.00004 2.09896 A66 2.09579 -0.00002 -0.00006 -0.00003 -0.00010 2.09569 A67 2.09731 -0.00003 -0.00010 -0.00002 -0.00012 2.09720 A68 2.09233 0.00002 0.00007 -0.00000 0.00007 2.09240 A69 2.09354 0.00001 0.00003 0.00002 0.00005 2.09359 A70 2.08820 0.00003 0.00005 0.00004 0.00009 2.08829 A71 2.09562 -0.00003 -0.00005 -0.00005 -0.00009 2.09553 A72 2.09936 -0.00000 -0.00001 0.00001 0.00000 2.09936 A73 2.10779 -0.00001 0.00003 -0.00004 -0.00002 2.10777 A74 2.08008 -0.00001 -0.00003 -0.00002 -0.00005 2.08004 A75 2.09531 0.00002 0.00000 0.00006 0.00007 2.09538 A76 3.14197 -0.00003 0.00021 -0.00036 -0.00015 3.14182 A77 3.14144 -0.00000 0.00005 -0.00006 -0.00001 3.14143 D1 0.00656 -0.00001 -0.00010 -0.00002 -0.00012 0.00644 D2 3.13187 -0.00000 0.00009 0.00008 0.00017 3.13204 D3 -0.00757 0.00001 0.00010 0.00004 0.00013 -0.00743 D4 3.12290 0.00000 0.00012 -0.00010 0.00003 3.12293 D5 -0.85138 0.00000 0.00085 -0.00002 0.00083 -0.85055 D6 1.67716 0.00002 0.00090 -0.00005 0.00085 1.67801 D7 2.89933 0.00001 0.00060 -0.00000 0.00060 2.89993 D8 -0.00768 -0.00001 -0.00008 -0.00010 -0.00018 -0.00786 D9 3.13447 0.00000 -0.00001 0.00005 0.00004 3.13450 D10 0.00661 0.00001 0.00015 0.00014 0.00029 0.00690 D11 -3.13274 0.00001 0.00021 -0.00011 0.00010 -3.13264 D12 -0.00098 -0.00000 0.00011 0.00007 0.00018 -0.00080 D13 3.11959 -0.00001 -0.00094 0.00012 -0.00082 3.11877 D14 0.00548 0.00001 -0.00002 0.00002 0.00000 0.00548 D15 -3.13666 -0.00000 -0.00009 -0.00012 -0.00021 -3.13687 D16 -0.00377 -0.00000 -0.00018 -0.00013 -0.00031 -0.00408 D17 3.13569 -0.00000 -0.00023 0.00010 -0.00013 3.13555 D18 -3.12145 0.00001 0.00102 -0.00019 0.00083 -3.12062 D19 0.01801 0.00001 0.00097 0.00004 0.00101 0.01902 D20 -0.83896 -0.00001 -0.00077 -0.00024 -0.00102 -0.83998 D21 -2.99299 -0.00000 -0.00082 -0.00026 -0.00108 -2.99407 D22 1.21728 0.00001 -0.00068 -0.00029 -0.00096 1.21631 D23 2.27657 -0.00002 -0.00208 -0.00018 -0.00226 2.27432 D24 0.12254 -0.00002 -0.00212 -0.00020 -0.00232 0.12023 D25 -1.95037 -0.00001 -0.00198 -0.00022 -0.00220 -1.95257 D26 -0.00360 0.00000 0.00008 -0.00000 0.00007 -0.00352 D27 -3.12992 0.00000 -0.00011 -0.00009 -0.00020 -3.13011 D28 -0.00250 0.00000 0.00000 0.00003 0.00003 -0.00246 D29 -3.13468 -0.00000 0.00005 0.00002 0.00007 -3.13462 D30 1.17795 0.00001 -0.00039 0.00014 -0.00025 1.17770 D31 -1.30759 -0.00000 -0.00050 0.00024 -0.00026 -1.30784 D32 -2.61346 0.00001 -0.00025 0.00018 -0.00007 -2.61353 D33 -2.99392 0.00001 -0.00034 0.00013 -0.00021 -2.99413 D34 0.80372 -0.00001 -0.00044 0.00022 -0.00022 0.80351 D35 -0.50215 0.00000 -0.00020 0.00016 -0.00004 -0.50218 D36 -0.89688 0.00001 -0.00028 0.00010 -0.00017 -0.89705 D37 2.90076 -0.00000 -0.00038 0.00020 -0.00018 2.90059 D38 1.59489 0.00001 -0.00013 0.00014 0.00001 1.59490 D39 -0.03239 -0.00000 -0.00075 0.00026 -0.00049 -0.03288 D40 -2.58281 -0.00002 -0.00027 -0.00007 -0.00034 -2.58315 D41 2.44315 0.00001 -0.00066 0.00020 -0.00046 2.44269 D42 -0.10727 -0.00000 -0.00018 -0.00013 -0.00031 -0.10758 D43 0.08058 0.00001 0.00031 0.00004 0.00035 0.08092 D44 2.67791 -0.00000 0.00006 0.00007 0.00012 2.67803 D45 -2.39985 0.00002 0.00012 0.00002 0.00014 -2.39971 D46 0.19749 0.00001 -0.00013 0.00005 -0.00008 0.19740 D47 -2.87511 -0.00002 0.00083 -0.00024 0.00059 -2.87452 D48 0.28293 -0.00002 0.00055 -0.00009 0.00046 0.28339 D49 -0.25452 0.00001 0.00039 0.00009 0.00048 -0.25404 D50 2.90352 0.00001 0.00011 0.00024 0.00035 2.90387 D51 2.30942 0.00001 0.00093 -0.00015 0.00078 2.31021 D52 -0.81572 0.00001 0.00065 0.00000 0.00065 -0.81507 D53 0.02086 0.00000 -0.00112 0.00016 -0.00096 0.01990 D54 3.06478 0.00000 -0.00079 0.00026 -0.00053 3.06425 D55 -2.55017 0.00000 -0.00057 -0.00012 -0.00069 -2.55086 D56 0.49375 0.00000 -0.00024 -0.00002 -0.00025 0.49349 D57 1.17565 0.00000 -0.00124 0.00013 -0.00110 1.17455 D58 -2.06361 0.00000 -0.00090 0.00024 -0.00066 -2.06428 D59 -0.23550 -0.00002 -0.00073 0.00000 -0.00073 -0.23622 D60 -2.57305 -0.00001 -0.00048 0.00005 -0.00044 -2.57349 D61 2.28154 -0.00002 -0.00011 -0.00020 -0.00032 2.28122 D62 -0.05602 -0.00000 0.00014 -0.00016 -0.00003 -0.05604 D63 3.12906 -0.00000 0.00008 -0.00016 -0.00008 3.12898 D64 -0.20720 -0.00000 -0.00004 -0.00002 -0.00007 -0.20727 D65 -0.02915 -0.00000 0.00036 -0.00031 0.00005 -0.02910 D66 2.91777 -0.00000 0.00024 -0.00018 0.00006 2.91784 D67 -2.84864 -0.00000 -0.00062 0.00007 -0.00055 -2.84918 D68 0.46181 -0.00000 -0.00040 -0.00026 -0.00066 0.46114 D69 0.48407 -0.00001 -0.00048 -0.00008 -0.00056 0.48352 D70 -2.48867 -0.00001 -0.00026 -0.00042 -0.00067 -2.48934 D71 -0.25146 0.00002 0.00067 0.00014 0.00081 -0.25065 D72 2.71010 0.00003 0.00047 0.00048 0.00095 2.71105 D73 2.79441 -0.00001 0.00007 0.00002 0.00009 2.79450 D74 -0.24655 -0.00002 -0.00029 -0.00009 -0.00037 -0.24692 D75 -0.04932 -0.00001 -0.00041 -0.00015 -0.00056 -0.04987 D76 3.07510 -0.00000 -0.00020 -0.00005 -0.00025 3.07485 D77 1.28668 -0.00000 0.00014 -0.00023 -0.00009 1.28659 D78 -1.87208 0.00000 0.00034 -0.00013 0.00022 -1.87187 D79 -2.66739 -0.00001 -0.00016 -0.00021 -0.00038 -2.66776 D80 0.45703 -0.00000 0.00004 -0.00011 -0.00007 0.45696 D81 0.00739 -0.00000 -0.00008 -0.00005 -0.00012 0.00727 D82 3.13876 -0.00000 -0.00013 -0.00003 -0.00016 3.13860 D83 -3.12188 -0.00000 -0.00010 0.00010 -0.00001 -3.12189 D84 0.00949 0.00000 -0.00015 0.00011 -0.00004 0.00944 D85 -2.95198 0.00000 0.00016 -0.00010 0.00006 -2.95192 D86 0.19014 0.00000 0.00015 -0.00002 0.00013 0.19027 D87 0.20026 -0.00000 0.00022 -0.00012 0.00010 0.20036 D88 -2.94080 -0.00000 0.00020 -0.00003 0.00017 -2.94063 D89 -3.13206 0.00000 -0.00000 0.00008 0.00007 -3.13199 D90 0.02174 0.00000 0.00002 0.00006 0.00009 0.02183 D91 0.00901 0.00000 0.00001 -0.00001 0.00000 0.00901 D92 -3.12037 0.00000 0.00004 -0.00002 0.00002 -3.12035 D93 3.13406 -0.00000 0.00000 -0.00008 -0.00008 3.13398 D94 -0.00629 -0.00000 -0.00001 -0.00007 -0.00008 -0.00637 D95 -0.00701 -0.00000 -0.00001 0.00000 -0.00001 -0.00703 D96 3.13582 -0.00000 -0.00003 0.00002 -0.00001 3.13581 D97 -0.00485 0.00000 -0.00000 0.00002 0.00001 -0.00484 D98 -3.14020 0.00000 0.00001 -0.00001 0.00000 -3.14020 D99 3.12473 -0.00000 -0.00003 0.00003 -0.00001 3.12473 D100 -0.01062 -0.00000 -0.00002 -0.00000 -0.00002 -0.01064 D101 -0.00140 -0.00000 0.00000 -0.00002 -0.00001 -0.00142 D102 -3.13979 -0.00000 0.00003 -0.00005 -0.00002 -3.13980 D103 3.13397 -0.00000 -0.00002 0.00001 -0.00000 3.13396 D104 -0.00442 -0.00000 0.00002 -0.00003 -0.00001 -0.00442 D105 0.00336 0.00000 -0.00000 0.00001 0.00001 0.00337 D106 -3.14002 0.00000 0.00002 -0.00002 -0.00000 -3.14002 D107 -3.14144 0.00000 -0.00004 0.00005 0.00001 -3.14143 D108 -0.00163 0.00000 -0.00002 0.00002 -0.00000 -0.00164 D109 0.00090 -0.00000 0.00001 -0.00000 0.00001 0.00091 D110 3.14125 0.00000 0.00002 -0.00002 0.00001 3.14125 D111 -3.13890 0.00000 -0.00001 0.00003 0.00002 -3.13888 D112 0.00144 0.00000 0.00000 0.00001 0.00001 0.00146 Item Value Threshold Converged? Maximum Force 0.000114 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.005334 0.000006 NO RMS Displacement 0.000805 0.000004 NO Predicted change in Energy=-2.540576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.729658 5.239980 7.314574 2 9 0 -1.081571 8.018160 3.889475 3 9 0 3.942895 9.707952 4.066140 4 8 0 3.113496 5.632599 4.849219 5 1 0 3.280046 5.419134 3.909490 6 7 0 5.207503 7.486339 0.926456 7 7 0 4.346621 6.050516 2.432856 8 7 0 4.956504 7.084121 3.060962 9 7 0 2.067750 7.504363 8.474007 10 7 0 -0.543496 9.412240 15.372211 11 6 0 4.521352 6.340613 1.156094 12 6 0 5.458721 7.927361 2.148482 13 6 0 4.960669 7.153536 4.512290 14 6 0 3.562699 6.916289 5.053711 15 6 0 2.450653 8.030618 4.956601 16 6 0 1.092436 7.560265 4.618872 17 6 0 0.153178 8.436381 4.213184 18 6 0 0.396234 9.854918 4.355500 19 6 0 1.686093 10.264763 4.334102 20 6 0 2.694086 9.394674 4.473403 21 6 0 3.120470 7.537374 6.307286 22 6 0 2.339485 6.871111 7.369690 23 6 0 1.069035 5.464518 8.880316 24 6 0 1.347014 6.719701 9.346429 25 6 0 0.942630 7.281627 10.649927 26 6 0 0.410535 6.470246 11.660010 27 6 0 0.024541 7.013017 12.874952 28 6 0 0.173036 8.386859 13.098404 29 6 0 0.710132 9.207379 12.100432 30 6 0 1.090522 8.653278 10.888234 31 6 0 -0.223194 8.953784 14.355972 32 1 0 4.140780 5.702533 0.371918 33 1 0 5.986439 8.830932 2.414007 34 1 0 0.855804 6.508798 4.715154 35 1 0 -0.442027 10.492921 4.630615 36 1 0 3.766898 8.309292 6.711984 37 1 0 0.511432 4.672306 9.357884 38 1 0 0.303890 5.401998 11.508130 39 1 0 -0.385119 6.377545 13.651619 40 1 0 0.825794 10.270879 12.275671 41 1 0 1.506813 9.282511 10.110848 42 1 0 5.360953 8.119378 4.806353 43 1 0 5.603609 6.363188 4.907533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229971 0.000000 3 F 5.950925 5.303949 0.000000 4 O 2.854318 4.920427 4.231975 0.000000 5 H 3.745716 5.077307 4.342565 0.977955 0.000000 6 N 7.612462 6.972429 4.048754 4.817602 4.109370 7 N 5.597913 5.954715 4.025848 2.744825 1.927868 8 N 5.648593 6.165810 2.987017 2.949823 2.510517 9 N 2.566324 5.585709 5.272690 4.211433 5.162620 10 N 9.354170 11.579561 12.167267 11.764040 12.726285 11 C 6.850681 6.455872 4.487979 4.015286 3.157714 12 C 6.914942 6.768657 3.024177 4.249705 3.760183 13 C 4.685501 6.135482 2.785669 2.416365 2.489179 14 C 3.358802 4.913127 2.985503 1.375304 1.905416 15 C 3.723913 3.689921 2.415193 2.490258 2.933289 16 C 3.613389 2.338375 3.611536 2.802434 3.142181 17 C 4.724498 1.343243 4.000059 4.126647 4.355837 18 C 5.641967 2.403075 3.561479 5.045319 5.309565 19 C 5.842392 3.592337 2.339871 4.874399 5.118701 20 C 5.124827 4.060955 1.350382 3.803991 4.057865 21 C 2.868276 4.871768 3.226535 2.398786 3.203409 22 C 1.742272 5.013108 4.640262 2.913036 3.868575 23 C 1.714172 6.004556 7.031507 4.523031 5.440564 24 C 2.542523 6.112478 6.599220 4.952489 5.915099 25 C 3.989024 7.095322 7.631180 6.409381 7.373323 26 C 4.704939 8.062483 8.979263 7.375264 8.331235 27 C 6.080205 9.108930 10.010561 8.709741 9.670485 28 C 6.765989 9.301309 9.876179 9.180485 10.143817 29 C 6.299534 8.487889 8.674744 8.434175 9.383325 30 C 4.982985 7.355542 7.469226 7.048874 7.997285 31 C 8.196783 10.543234 11.126801 10.608587 11.571319 32 H 7.363962 6.708821 5.452505 4.594173 3.651794 33 H 7.418266 7.265974 2.770339 4.940991 4.604498 34 H 3.021672 2.591012 4.492877 2.425463 2.777303 35 H 6.285956 2.661343 4.490251 6.025966 6.333812 36 H 3.732845 5.617737 2.997952 3.325885 4.055121 37 H 2.445699 6.605748 8.070640 5.293483 6.156945 38 H 4.432266 8.173599 9.336317 7.231055 8.160706 39 H 6.776760 9.923514 11.031986 9.501447 10.452801 40 H 7.123159 8.890505 8.799409 9.049829 9.977763 41 H 4.920454 6.855932 6.531002 6.602123 7.518435 42 H 5.269574 6.508228 2.254411 3.352159 3.525033 43 H 4.697120 6.961825 3.827970 2.595731 2.699309 6 7 8 9 10 6 N 0.000000 7 N 2.252098 0.000000 8 N 2.186526 1.354554 0.000000 9 N 8.174588 6.618340 6.150004 0.000000 10 N 15.667256 14.235215 13.683457 7.618650 0.000000 11 C 1.355074 1.320912 2.090619 7.805532 15.400831 12 C 1.323237 2.200041 1.340110 7.189567 14.597893 13 C 3.609693 2.432643 1.452992 4.918054 12.382870 14 C 4.479349 2.869317 2.437602 3.778773 11.382533 15 C 4.913098 3.726230 3.281553 3.577108 10.925143 16 C 5.529301 4.200920 4.193425 3.976987 11.033603 17 C 6.103389 5.142653 5.121343 4.763282 11.223259 18 C 6.365282 5.811677 5.490829 5.028039 11.065577 19 C 5.633117 5.334137 4.736343 4.990419 11.293260 20 C 4.747614 4.251835 3.528764 4.468825 11.369532 21 C 5.771624 4.327286 3.757003 2.409146 9.955533 22 C 7.079498 5.392059 5.045720 1.301677 8.877458 23 C 9.191222 7.256425 7.183341 2.307268 7.767205 24 C 9.294464 7.565907 7.257294 1.377054 6.865409 25 C 10.619649 8.979034 8.587350 2.459703 5.389624 26 C 11.800530 10.040384 9.746091 3.737161 4.831764 27 C 13.032792 11.342141 10.983793 4.876930 3.509308 28 C 13.202769 11.688936 11.195040 5.074819 2.595193 29 C 12.167418 10.800550 10.210383 4.230172 3.509714 30 C 10.841969 9.427087 8.869851 2.846660 4.832400 31 C 14.560143 13.094765 12.565912 6.476632 1.159965 32 H 2.151133 2.100220 3.131318 8.554991 16.146614 33 H 2.151158 3.228014 2.128536 7.337540 14.522156 34 H 5.852103 4.195797 4.459046 4.072952 11.133772 35 H 7.394425 6.891753 6.574790 5.477420 10.796298 36 H 6.018714 4.873303 4.030653 2.576769 9.736300 37 H 10.052902 8.035182 8.076307 3.350211 7.729940 38 H 11.847435 9.956147 9.789331 4.091094 5.633048 39 H 13.944053 12.180187 11.882516 5.839003 3.492119 40 H 12.480293 11.273362 10.589100 4.862995 3.492962 41 H 10.063517 8.801242 8.150716 2.481071 5.648234 42 H 3.934195 3.307953 2.069233 4.967405 12.172566 43 H 4.155399 2.793172 2.085261 5.150175 12.513717 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481077 2.536621 0.000000 14 C 4.054854 3.613519 1.517808 0.000000 15 C 4.646264 4.116390 2.695713 1.577278 0.000000 16 C 5.023530 5.030112 3.891017 2.589592 1.476497 17 C 5.728786 5.715845 4.984689 3.826486 2.448612 18 C 6.293103 5.849374 5.306233 4.376019 2.812477 19 C 5.791147 4.947030 4.520434 3.905350 2.442019 20 C 4.865258 3.898906 3.187728 2.689542 1.467443 21 C 5.470785 4.786978 2.599168 1.467230 1.586284 22 C 6.606872 6.173031 3.887815 2.619552 2.679518 23 C 8.505859 8.405505 6.089109 4.792588 4.887665 24 C 8.792140 8.377053 6.051084 4.834805 4.712443 25 C 10.189487 9.648141 7.337005 6.189982 5.937094 26 C 11.280420 10.866302 8.500618 7.333367 7.178616 27 C 12.570007 12.059166 9.711809 8.584855 8.343969 28 C 12.872985 12.167596 9.907768 8.852653 8.461879 29 C 11.938270 11.100849 8.936736 7.939931 7.446375 30 C 10.575140 9.797519 7.607886 6.570422 6.117347 31 C 14.268012 13.504092 11.269934 10.247752 9.815797 32 H 1.080237 3.137356 4.463217 4.870992 5.412562 33 H 3.151272 1.079551 2.875526 4.063054 4.427987 34 H 5.111893 5.457744 4.160140 2.758252 2.217606 35 H 7.345005 6.896514 6.352529 5.386013 3.812716 36 H 5.942459 4.881975 2.756722 2.175321 2.211681 37 H 9.280737 9.329873 7.030789 5.733376 5.866015 38 H 11.217515 10.979652 8.584594 7.387316 7.378399 39 H 13.424343 12.995174 10.616353 9.476261 9.293954 40 H 12.359172 11.380511 9.331940 8.420251 7.824814 41 H 9.895950 8.991845 6.914153 5.949815 5.387423 42 H 4.146485 2.666591 1.086072 2.177688 2.915528 43 H 3.904495 3.174900 1.092812 2.119575 3.567052 16 17 18 19 20 16 C 0.000000 17 C 1.346984 0.000000 18 C 2.412363 1.446230 0.000000 19 C 2.783492 2.389023 1.353575 0.000000 20 C 2.439570 2.728050 2.346455 1.338846 0.000000 21 C 2.638975 3.741430 4.074548 3.659172 2.644710 22 C 3.097913 4.146510 4.665263 4.599847 3.857796 23 C 4.748958 5.608286 6.340523 6.640118 6.124360 24 C 4.808447 5.542783 5.970172 6.148647 5.719831 25 C 6.039347 6.586984 6.822037 7.024350 6.758847 26 C 7.157566 7.706305 8.050595 8.348313 8.087904 27 C 8.342826 8.778880 8.988638 9.288742 9.131527 28 C 8.569190 8.885380 8.868111 9.090041 9.042235 29 C 7.670260 7.944389 7.778291 7.898509 7.883066 30 C 6.363928 6.744031 6.678517 6.775562 6.653657 31 C 9.923905 10.162948 10.060078 10.286006 10.313587 32 H 5.547989 6.174967 6.865337 6.522141 5.704998 33 H 5.516093 6.117160 6.005692 4.922968 3.924093 34 H 1.082058 2.112163 3.396628 3.865470 3.430162 35 H 3.309862 2.181256 1.088769 2.160757 3.326570 36 H 3.477773 4.395353 4.393558 3.715903 2.709285 37 H 5.579974 6.384711 7.203929 7.608797 7.136028 38 H 7.262355 7.902305 8.425980 8.776312 8.434565 39 H 9.228895 9.675361 9.955926 10.306139 10.140227 40 H 8.126813 8.295872 7.942711 7.988033 8.070541 41 H 5.770584 6.109885 5.889402 5.862401 5.762202 42 H 4.309060 5.251025 5.278617 4.281389 2.974796 43 H 4.676216 5.872601 6.293939 5.558600 4.224180 21 22 23 24 25 21 C 0.000000 22 C 1.477345 0.000000 23 C 3.889164 2.423744 0.000000 24 C 3.612496 2.217075 1.367486 0.000000 25 C 4.864867 3.588828 2.539564 1.475939 0.000000 26 C 6.093781 4.721057 3.028500 2.508361 1.400617 27 C 7.279695 5.973861 4.409755 3.779609 2.421936 28 C 7.451729 6.309450 5.209142 4.270240 2.794432 29 C 6.493011 5.522034 4.950451 3.765461 2.422095 30 C 5.133324 4.137171 3.768340 2.486297 1.400032 31 C 8.829929 7.727418 6.620245 5.705453 4.229660 32 H 6.295734 7.319771 9.049038 9.454185 10.879300 33 H 5.004467 6.457551 8.793563 8.604652 9.781142 34 H 2.953231 3.062539 4.299367 4.662025 5.985511 35 H 4.923197 5.325116 6.754858 6.298950 6.961452 36 H 1.085129 2.130364 4.480275 3.914453 4.953785 37 H 4.931718 3.482734 1.080090 2.211369 2.943444 38 H 6.288222 4.840313 2.737657 2.738138 2.162754 39 H 8.220315 6.865108 5.070850 4.653172 3.404472 40 H 6.954078 6.157786 5.889712 4.632817 3.404750 41 H 4.485139 3.744615 4.035211 2.679155 2.147662 42 H 2.758857 4.154291 6.485832 6.219574 7.373654 43 H 3.082855 4.120037 6.095323 6.160316 7.452741 26 27 28 29 30 26 C 0.000000 27 C 1.385524 0.000000 28 C 2.408067 1.399794 0.000000 29 C 2.788481 2.425931 1.399169 0.000000 30 C 2.413223 2.788157 2.407822 1.386055 0.000000 31 C 3.719917 2.453848 1.435228 2.454153 3.720397 32 H 11.913233 13.228252 13.598236 12.712645 11.340365 33 H 11.052244 12.177044 12.171655 11.036664 9.788467 34 H 6.959222 8.217514 8.618130 7.864216 6.539175 35 H 8.143781 8.960832 8.747414 7.666698 6.700059 36 H 6.255415 7.325827 7.328589 6.259853 4.972161 37 H 2.922765 4.252736 5.282415 5.303578 4.304120 38 H 1.084249 2.131108 3.384596 3.872568 3.402040 39 H 2.146664 1.083908 2.157527 3.407890 3.872049 40 H 3.872504 3.408051 2.156969 1.084029 2.147486 41 H 3.392722 3.871435 3.392145 2.144480 1.083312 42 H 8.613877 9.736715 9.784893 8.718800 7.450564 43 H 8.519121 9.748233 10.033779 9.152778 7.834619 31 32 33 34 35 31 C 0.000000 32 H 15.005621 0.000000 33 H 13.460503 4.166949 0.000000 34 H 10.004377 5.504982 6.083667 0.000000 35 H 9.848827 7.879495 7.000053 4.191033 0.000000 36 H 8.646777 6.865232 4.865293 3.962774 5.178358 37 H 6.622055 9.745826 9.771760 5.004621 7.558817 38 H 4.582925 11.782498 11.258420 6.904646 8.589185 39 H 2.675694 14.045991 13.149136 9.023166 9.915547 40 H 2.676335 13.174150 11.223106 8.444855 7.752648 41 H 4.595875 10.705175 8.916968 6.101706 5.941045 42 H 11.093879 5.195592 2.573103 4.785255 6.272095 43 H 11.398939 4.811251 3.529021 4.753931 7.326738 36 37 38 39 40 36 H 0.000000 37 H 5.552163 0.000000 38 H 6.591495 2.280150 0.000000 39 H 8.314410 4.706145 2.453766 0.000000 40 H 6.591853 6.321102 4.956562 4.303207 0.000000 41 H 4.196119 4.776163 4.296255 4.955330 2.475301 42 H 2.491688 7.491101 8.824503 10.690652 8.999296 43 H 3.227517 6.971009 8.519319 10.598307 9.611816 41 42 43 41 H 0.000000 42 H 6.659199 0.000000 43 H 7.237449 1.775760 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259032 0.0643753 0.0619589 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8608330072 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8266856546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000538 0.000588 -0.000355 Rot= 1.000000 -0.000014 0.000006 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2085 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2178 408. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461775 A.U. after 9 cycles NFock= 9 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 0.000014079 0.000037321 -0.000002056 2 9 0.000018703 0.000019212 0.000001337 3 9 0.000031025 0.000009258 -0.000024612 4 8 -0.000008636 0.000066717 0.000038348 5 1 0.000019923 -0.000025097 -0.000040828 6 7 -0.000020198 -0.000022740 0.000096835 7 7 -0.000004550 -0.000032491 -0.000012007 8 7 0.000003777 0.000009361 0.000070007 9 7 0.000007424 -0.000013207 -0.000022486 10 7 0.000002017 -0.000018517 -0.000017187 11 6 0.000000958 0.000021008 -0.000049199 12 6 0.000015693 0.000044078 -0.000075698 13 6 0.000009316 0.000007373 -0.000002015 14 6 -0.000019886 -0.000059457 0.000013091 15 6 -0.000014901 0.000042407 -0.000048458 16 6 0.000008694 -0.000043277 0.000002271 17 6 -0.000031534 0.000008706 0.000011053 18 6 0.000017563 -0.000026412 -0.000006162 19 6 -0.000012678 0.000028736 0.000021170 20 6 -0.000028316 -0.000040940 0.000018956 21 6 0.000024908 0.000015721 -0.000008027 22 6 0.000001045 -0.000002117 -0.000001057 23 6 -0.000014131 -0.000015337 0.000017218 24 6 -0.000005463 -0.000003798 -0.000002504 25 6 -0.000000477 -0.000027758 0.000004814 26 6 -0.000008243 0.000012189 0.000023333 27 6 0.000012988 -0.000024512 -0.000042137 28 6 -0.000007107 0.000014309 0.000023125 29 6 0.000005589 -0.000033276 -0.000028757 30 6 -0.000002268 0.000044036 0.000017071 31 6 0.000000750 0.000020569 0.000008874 32 1 -0.000001715 -0.000003031 -0.000000571 33 1 0.000004094 0.000005571 -0.000003646 34 1 0.000000918 0.000000548 0.000001770 35 1 -0.000014327 0.000001101 -0.000010673 36 1 -0.000000993 -0.000000847 0.000012766 37 1 -0.000003195 -0.000001658 0.000011874 38 1 0.000002712 -0.000009655 -0.000004989 39 1 -0.000002311 -0.000003884 0.000007208 40 1 -0.000001344 0.000008741 0.000004259 41 1 0.000000763 -0.000003802 0.000000178 42 1 0.000003211 0.000001264 -0.000002223 43 1 -0.000003874 -0.000006410 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096835 RMS 0.000023433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055871 RMS 0.000012148 Search for a local minimum. Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.88D-07 DEPred=-2.54D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.97D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00398 0.01059 0.01091 0.01133 Eigenvalues --- 0.01227 0.01460 0.01530 0.01642 0.01786 Eigenvalues --- 0.01810 0.01826 0.01851 0.01901 0.02055 Eigenvalues --- 0.02097 0.02107 0.02153 0.02156 0.02161 Eigenvalues --- 0.02187 0.02188 0.02212 0.02216 0.02217 Eigenvalues --- 0.02312 0.02360 0.02391 0.02430 0.02473 Eigenvalues --- 0.02520 0.02596 0.02782 0.02954 0.03245 Eigenvalues --- 0.03746 0.04668 0.05246 0.05750 0.06695 Eigenvalues --- 0.07367 0.08687 0.09200 0.10772 0.12109 Eigenvalues --- 0.12959 0.15667 0.15870 0.15938 0.15992 Eigenvalues --- 0.16000 0.16000 0.16007 0.16013 0.16173 Eigenvalues --- 0.16582 0.17692 0.17916 0.20346 0.20931 Eigenvalues --- 0.21991 0.22720 0.22890 0.23203 0.23390 Eigenvalues --- 0.23831 0.24066 0.24240 0.24517 0.24604 Eigenvalues --- 0.24881 0.24995 0.25001 0.25786 0.26375 Eigenvalues --- 0.29314 0.30221 0.30399 0.31143 0.32654 Eigenvalues --- 0.32909 0.33279 0.34197 0.34680 0.34996 Eigenvalues --- 0.35067 0.35168 0.35183 0.35332 0.35378 Eigenvalues --- 0.35409 0.35432 0.35592 0.35670 0.35730 Eigenvalues --- 0.35919 0.35977 0.36396 0.39418 0.40629 Eigenvalues --- 0.41940 0.42275 0.42553 0.45801 0.46520 Eigenvalues --- 0.46814 0.47450 0.47887 0.48722 0.49390 Eigenvalues --- 0.50092 0.51114 0.52013 0.53013 0.53999 Eigenvalues --- 0.54944 0.56394 0.57176 0.59584 0.61290 Eigenvalues --- 0.62683 0.64721 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.08887943D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32848 -0.13346 -0.10655 -0.19643 -0.05440 RFO-DIIS coefs: 0.30045 -0.13808 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054220 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29242 -0.00002 -0.00009 0.00000 -0.00009 3.29232 R2 3.23932 0.00001 0.00005 0.00000 0.00005 3.23937 R3 2.53836 -0.00002 0.00007 -0.00006 0.00001 2.53837 R4 2.55185 0.00004 -0.00004 0.00007 0.00003 2.55188 R5 1.84807 0.00005 0.00012 -0.00001 0.00011 1.84818 R6 2.59895 -0.00004 -0.00012 -0.00002 -0.00014 2.59881 R7 2.56072 -0.00002 -0.00009 0.00002 -0.00008 2.56064 R8 2.50056 -0.00005 -0.00002 -0.00006 -0.00008 2.50048 R9 2.55974 0.00004 0.00001 0.00004 0.00005 2.55979 R10 2.49616 0.00001 0.00005 -0.00001 0.00003 2.49620 R11 2.53244 0.00004 0.00002 0.00005 0.00007 2.53251 R12 2.74576 -0.00003 -0.00002 -0.00005 -0.00007 2.74568 R13 2.45981 -0.00002 -0.00001 -0.00001 -0.00002 2.45979 R14 2.60225 0.00001 -0.00008 0.00006 -0.00002 2.60223 R15 2.19202 -0.00002 -0.00003 0.00001 -0.00002 2.19199 R16 2.04135 0.00000 0.00003 -0.00001 0.00001 2.04137 R17 2.04006 0.00000 0.00002 -0.00001 0.00001 2.04007 R18 2.86824 -0.00000 -0.00007 0.00004 -0.00003 2.86821 R19 2.05238 0.00000 0.00002 -0.00002 0.00001 2.05239 R20 2.06512 0.00000 0.00008 -0.00004 0.00004 2.06515 R21 2.98062 0.00001 0.00034 -0.00003 0.00031 2.98094 R22 2.77266 -0.00001 0.00001 -0.00007 -0.00007 2.77260 R23 2.79018 0.00001 0.00002 -0.00002 -0.00000 2.79017 R24 2.77306 -0.00002 -0.00001 -0.00007 -0.00007 2.77299 R25 2.99764 0.00002 -0.00009 0.00011 0.00001 2.99766 R26 2.54543 0.00002 -0.00001 0.00004 0.00003 2.54546 R27 2.04479 -0.00000 0.00001 -0.00001 -0.00000 2.04479 R28 2.73298 -0.00001 -0.00009 0.00000 -0.00009 2.73289 R29 2.55789 -0.00000 0.00000 0.00003 0.00003 2.55792 R30 2.05748 0.00001 0.00002 0.00001 0.00002 2.05750 R31 2.53005 0.00001 0.00006 0.00001 0.00007 2.53013 R32 2.79178 -0.00000 -0.00000 0.00000 -0.00000 2.79178 R33 2.05060 0.00000 0.00005 -0.00002 0.00003 2.05062 R34 2.58417 -0.00001 0.00001 -0.00001 -0.00000 2.58417 R35 2.04107 0.00001 0.00003 -0.00000 0.00003 2.04110 R36 2.78912 -0.00001 -0.00000 -0.00001 -0.00001 2.78911 R37 2.64678 -0.00000 -0.00004 0.00002 -0.00002 2.64676 R38 2.64568 0.00002 -0.00007 0.00007 -0.00000 2.64567 R39 2.61826 -0.00003 0.00001 -0.00004 -0.00003 2.61823 R40 2.04893 0.00001 0.00005 -0.00001 0.00004 2.04897 R41 2.64523 0.00002 -0.00004 0.00005 0.00001 2.64523 R42 2.04829 0.00001 0.00003 -0.00001 0.00003 2.04832 R43 2.64405 0.00000 -0.00004 0.00003 -0.00002 2.64403 R44 2.71219 -0.00001 0.00007 -0.00005 0.00002 2.71221 R45 2.61926 -0.00003 0.00004 -0.00005 -0.00001 2.61925 R46 2.04852 0.00001 0.00002 0.00000 0.00003 2.04855 R47 2.04716 -0.00000 0.00003 -0.00002 0.00001 2.04717 A1 1.55416 0.00002 -0.00005 0.00007 0.00002 1.55418 A2 1.86606 0.00002 0.00012 -0.00000 0.00012 1.86618 A3 1.79408 0.00006 0.00002 0.00007 0.00009 1.79417 A4 1.79370 -0.00000 0.00000 -0.00004 -0.00004 1.79366 A5 1.91043 -0.00001 -0.00004 0.00005 0.00001 1.91044 A6 2.09545 0.00000 0.00002 -0.00010 -0.00008 2.09537 A7 2.27704 0.00001 0.00000 0.00005 0.00005 2.27710 A8 1.94931 0.00001 0.00002 0.00000 0.00002 1.94933 A9 2.00036 -0.00002 -0.00000 -0.00000 -0.00001 2.00035 A10 2.15892 0.00001 -0.00005 0.00005 0.00000 2.15892 A11 2.12391 0.00001 0.00005 -0.00005 0.00000 2.12391 A12 1.92618 -0.00002 0.00001 -0.00007 -0.00006 1.92613 A13 2.21294 0.00001 -0.00011 0.00006 -0.00004 2.21289 A14 2.14406 0.00002 0.00009 0.00001 0.00010 2.14416 A15 1.92431 -0.00003 0.00005 -0.00017 -0.00011 1.92420 A16 1.89019 0.00000 -0.00003 0.00003 0.00000 1.89019 A17 1.90540 0.00002 -0.00011 0.00008 -0.00003 1.90537 A18 1.96263 0.00001 -0.00002 0.00008 0.00006 1.96269 A19 1.87530 0.00001 0.00008 -0.00005 0.00004 1.87534 A20 1.90540 -0.00000 0.00002 0.00003 0.00005 1.90545 A21 1.97544 0.00001 0.00001 0.00001 0.00001 1.97545 A22 2.00423 -0.00001 0.00001 -0.00003 -0.00003 2.00421 A23 2.00832 0.00000 -0.00000 0.00003 0.00003 2.00835 A24 2.11412 0.00000 -0.00001 -0.00001 -0.00001 2.11410 A25 2.11322 -0.00001 0.00007 -0.00004 0.00003 2.11324 A26 2.02371 -0.00001 -0.00017 0.00004 -0.00013 2.02357 A27 2.16522 0.00001 0.00007 0.00001 0.00007 2.16529 A28 1.95347 0.00001 0.00006 0.00003 0.00009 1.95356 A29 2.07618 -0.00000 0.00010 -0.00008 0.00002 2.07620 A30 2.09366 -0.00000 -0.00006 -0.00000 -0.00006 2.09359 A31 2.09802 -0.00002 -0.00011 -0.00001 -0.00012 2.09790 A32 2.08331 0.00001 0.00009 -0.00001 0.00008 2.08339 A33 2.10174 0.00001 0.00001 0.00002 0.00004 2.10178 A34 2.10721 0.00002 -0.00007 0.00007 -0.00000 2.10720 A35 2.07555 -0.00002 -0.00007 -0.00002 -0.00009 2.07546 A36 2.08420 0.00001 0.00014 -0.00002 0.00011 2.08431 A37 2.04382 0.00001 0.00010 0.00005 0.00015 2.04397 A38 2.06036 -0.00001 0.00000 -0.00007 -0.00007 2.06029 A39 2.16547 0.00000 -0.00010 0.00005 -0.00005 2.16543 A40 2.11650 -0.00001 -0.00010 -0.00006 -0.00016 2.11634 A41 2.05824 0.00000 0.00005 -0.00005 0.00000 2.05824 A42 2.11076 -0.00001 -0.00007 -0.00001 -0.00009 2.11068 A43 2.11001 0.00001 0.00004 0.00005 0.00009 2.11009 A44 2.19302 -0.00001 0.00004 -0.00006 -0.00002 2.19299 A45 2.02663 0.00001 0.00002 0.00001 0.00003 2.02666 A46 2.12861 -0.00001 0.00007 -0.00005 0.00002 2.12863 A47 1.92614 0.00001 -0.00008 0.00010 0.00002 1.92616 A48 1.94715 -0.00000 -0.00010 0.00003 -0.00008 1.94708 A49 1.99240 -0.00001 0.00005 -0.00005 -0.00000 1.99240 A50 2.19506 0.00000 0.00006 -0.00003 0.00003 2.19509 A51 2.09561 0.00001 -0.00011 0.00008 -0.00003 2.09558 A52 1.93182 -0.00003 0.00003 -0.00008 -0.00005 1.93177 A53 2.10221 0.00002 -0.00005 0.00009 0.00005 2.10226 A54 2.24909 0.00000 0.00002 -0.00002 0.00000 2.24909 A55 1.99705 0.00001 -0.00004 0.00005 0.00001 1.99706 A56 2.07828 0.00000 -0.00003 0.00002 -0.00001 2.07828 A57 2.20781 -0.00001 0.00007 -0.00007 -0.00000 2.20781 A58 2.11817 -0.00001 0.00006 -0.00005 0.00001 2.11817 A59 2.08793 0.00000 -0.00002 0.00001 -0.00001 2.08792 A60 2.07709 0.00001 -0.00004 0.00004 0.00000 2.07709 A61 2.10747 -0.00000 0.00002 -0.00002 0.00000 2.10747 A62 2.10261 -0.00000 -0.00004 0.00001 -0.00004 2.10258 A63 2.07304 0.00001 0.00002 0.00001 0.00003 2.07307 A64 2.08852 0.00000 0.00005 -0.00002 0.00003 2.08855 A65 2.09896 0.00000 0.00003 -0.00001 0.00003 2.09899 A66 2.09569 -0.00000 -0.00008 0.00003 -0.00006 2.09563 A67 2.09720 -0.00000 -0.00010 0.00004 -0.00006 2.09714 A68 2.09240 0.00001 0.00005 -0.00002 0.00003 2.09243 A69 2.09359 -0.00000 0.00004 -0.00002 0.00003 2.09361 A70 2.08829 0.00001 0.00008 -0.00002 0.00006 2.08835 A71 2.09553 -0.00001 -0.00008 0.00002 -0.00006 2.09547 A72 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10777 -0.00001 -0.00001 -0.00002 -0.00003 2.10774 A74 2.08004 0.00000 -0.00004 0.00002 -0.00002 2.08002 A75 2.09538 0.00001 0.00005 0.00000 0.00005 2.09543 A76 3.14182 -0.00002 -0.00004 -0.00019 -0.00023 3.14159 A77 3.14143 -0.00000 -0.00003 0.00007 0.00004 3.14147 D1 0.00644 -0.00000 -0.00016 0.00002 -0.00014 0.00631 D2 3.13204 -0.00000 0.00006 -0.00013 -0.00007 3.13197 D3 -0.00743 -0.00000 0.00016 -0.00003 0.00012 -0.00731 D4 3.12293 0.00000 0.00005 0.00005 0.00010 3.12303 D5 -0.85055 0.00001 0.00046 0.00020 0.00066 -0.84989 D6 1.67801 0.00001 0.00047 0.00015 0.00062 1.67863 D7 2.89993 0.00001 0.00033 0.00022 0.00056 2.90048 D8 -0.00786 -0.00000 -0.00017 0.00025 0.00009 -0.00778 D9 3.13450 0.00000 0.00006 -0.00004 0.00002 3.13453 D10 0.00690 -0.00000 0.00012 -0.00019 -0.00006 0.00684 D11 -3.13264 0.00000 0.00019 -0.00014 0.00005 -3.13258 D12 -0.00080 -0.00000 -0.00006 0.00008 0.00002 -0.00077 D13 3.11877 -0.00001 -0.00066 0.00004 -0.00061 3.11816 D14 0.00548 0.00000 0.00014 -0.00021 -0.00007 0.00541 D15 -3.13687 0.00000 -0.00008 0.00007 -0.00001 -3.13688 D16 -0.00408 0.00000 -0.00004 0.00007 0.00003 -0.00406 D17 3.13555 0.00000 -0.00011 0.00003 -0.00009 3.13547 D18 -3.12062 0.00001 0.00064 0.00012 0.00076 -3.11987 D19 0.01902 0.00001 0.00057 0.00007 0.00064 0.01966 D20 -0.83998 -0.00000 -0.00045 -0.00004 -0.00049 -0.84047 D21 -2.99407 0.00000 -0.00044 -0.00006 -0.00050 -2.99457 D22 1.21631 -0.00000 -0.00038 -0.00015 -0.00054 1.21578 D23 2.27432 -0.00001 -0.00119 -0.00009 -0.00128 2.27303 D24 0.12023 -0.00000 -0.00118 -0.00011 -0.00129 0.11894 D25 -1.95257 -0.00001 -0.00113 -0.00020 -0.00133 -1.95390 D26 -0.00352 0.00000 0.00011 -0.00001 0.00011 -0.00341 D27 -3.13011 0.00000 -0.00010 0.00014 0.00004 -3.13007 D28 -0.00246 -0.00000 0.00001 -0.00002 -0.00001 -0.00247 D29 -3.13462 -0.00000 0.00001 -0.00010 -0.00009 -3.13471 D30 1.17770 0.00001 -0.00021 0.00029 0.00007 1.17778 D31 -1.30784 0.00001 -0.00022 0.00035 0.00012 -1.30772 D32 -2.61353 0.00001 -0.00010 0.00029 0.00019 -2.61335 D33 -2.99413 -0.00000 -0.00022 0.00026 0.00004 -2.99409 D34 0.80351 0.00000 -0.00023 0.00032 0.00009 0.80359 D35 -0.50218 -0.00000 -0.00011 0.00026 0.00015 -0.50203 D36 -0.89705 0.00000 -0.00016 0.00032 0.00016 -0.89690 D37 2.90059 0.00001 -0.00017 0.00038 0.00020 2.90079 D38 1.59490 0.00001 -0.00005 0.00032 0.00027 1.59516 D39 -0.03288 0.00001 -0.00026 0.00020 -0.00006 -0.03294 D40 -2.58315 0.00000 -0.00018 0.00004 -0.00014 -2.58330 D41 2.44269 0.00001 -0.00025 0.00015 -0.00009 2.44260 D42 -0.10758 0.00000 -0.00017 -0.00001 -0.00018 -0.10776 D43 0.08092 0.00000 0.00020 -0.00003 0.00017 0.08109 D44 2.67803 -0.00000 0.00008 -0.00008 -0.00001 2.67803 D45 -2.39971 0.00000 0.00008 -0.00002 0.00006 -2.39965 D46 0.19740 -0.00000 -0.00004 -0.00008 -0.00012 0.19729 D47 -2.87452 -0.00001 0.00021 -0.00013 0.00008 -2.87444 D48 0.28339 -0.00001 0.00015 -0.00006 0.00009 0.28348 D49 -0.25404 0.00000 0.00016 -0.00000 0.00016 -0.25388 D50 2.90387 0.00000 0.00010 0.00007 0.00017 2.90404 D51 2.31021 0.00000 0.00030 -0.00008 0.00022 2.31042 D52 -0.81507 0.00001 0.00024 -0.00001 0.00023 -0.81484 D53 0.01990 0.00001 -0.00032 0.00025 -0.00007 0.01982 D54 3.06425 0.00001 -0.00012 0.00009 -0.00003 3.06423 D55 -2.55086 0.00001 -0.00019 0.00010 -0.00009 -2.55095 D56 0.49349 0.00000 0.00002 -0.00006 -0.00004 0.49345 D57 1.17455 0.00000 -0.00038 0.00020 -0.00018 1.17437 D58 -2.06428 -0.00000 -0.00017 0.00004 -0.00013 -2.06441 D59 -0.23622 -0.00000 -0.00039 0.00015 -0.00024 -0.23647 D60 -2.57349 -0.00000 -0.00020 0.00004 -0.00016 -2.57365 D61 2.28122 0.00000 -0.00020 0.00008 -0.00012 2.28110 D62 -0.05604 0.00000 -0.00001 -0.00003 -0.00004 -0.05609 D63 3.12898 -0.00000 0.00004 -0.00010 -0.00006 3.12892 D64 -0.20727 0.00000 0.00000 0.00006 0.00006 -0.20721 D65 -0.02910 -0.00000 0.00010 -0.00017 -0.00007 -0.02918 D66 2.91784 -0.00000 0.00006 -0.00001 0.00005 2.91788 D67 -2.84918 0.00000 -0.00038 0.00014 -0.00023 -2.84942 D68 0.46114 -0.00000 -0.00036 -0.00006 -0.00042 0.46072 D69 0.48352 -0.00000 -0.00034 -0.00002 -0.00036 0.48315 D70 -2.48934 -0.00001 -0.00032 -0.00023 -0.00055 -2.48989 D71 -0.25065 0.00001 0.00055 -0.00007 0.00049 -0.25016 D72 2.71105 0.00001 0.00055 0.00014 0.00069 2.71173 D73 2.79450 -0.00001 -0.00015 -0.00006 -0.00021 2.79428 D74 -0.24692 -0.00001 -0.00037 0.00010 -0.00027 -0.24719 D75 -0.04987 -0.00000 -0.00038 -0.00007 -0.00045 -0.05033 D76 3.07485 -0.00000 -0.00015 -0.00023 -0.00038 3.07447 D77 1.28659 -0.00001 -0.00011 -0.00016 -0.00027 1.28632 D78 -1.87187 -0.00001 0.00012 -0.00032 -0.00020 -1.87207 D79 -2.66776 -0.00000 -0.00030 -0.00001 -0.00031 -2.66808 D80 0.45696 -0.00000 -0.00006 -0.00018 -0.00024 0.45672 D81 0.00727 0.00000 -0.00013 0.00004 -0.00009 0.00717 D82 3.13860 0.00000 -0.00013 0.00012 -0.00001 3.13859 D83 -3.12189 -0.00000 -0.00002 -0.00005 -0.00007 -3.12196 D84 0.00944 0.00000 -0.00001 0.00003 0.00002 0.00946 D85 -2.95192 0.00000 0.00005 -0.00002 0.00003 -2.95189 D86 0.19027 0.00000 0.00007 -0.00000 0.00006 0.19033 D87 0.20036 -0.00000 0.00004 -0.00011 -0.00006 0.20030 D88 -2.94063 -0.00000 0.00006 -0.00009 -0.00003 -2.94066 D89 -3.13199 0.00000 0.00002 0.00002 0.00005 -3.13194 D90 0.02183 0.00000 0.00005 0.00001 0.00006 0.02189 D91 0.00901 0.00000 0.00000 0.00001 0.00001 0.00902 D92 -3.12035 0.00000 0.00003 -0.00001 0.00002 -3.12033 D93 3.13398 -0.00000 -0.00003 -0.00002 -0.00005 3.13394 D94 -0.00637 -0.00000 -0.00004 -0.00003 -0.00007 -0.00644 D95 -0.00703 -0.00000 -0.00001 -0.00000 -0.00001 -0.00704 D96 3.13581 -0.00000 -0.00003 -0.00001 -0.00003 3.13578 D97 -0.00484 0.00000 0.00001 -0.00000 0.00000 -0.00484 D98 -3.14020 0.00000 0.00001 -0.00001 -0.00000 -3.14020 D99 3.12473 -0.00000 -0.00002 0.00001 -0.00001 3.12472 D100 -0.01064 -0.00000 -0.00002 0.00001 -0.00001 -0.01065 D101 -0.00142 -0.00000 -0.00001 -0.00001 -0.00002 -0.00143 D102 -3.13980 -0.00000 -0.00000 -0.00002 -0.00002 -3.13982 D103 3.13396 -0.00000 -0.00001 -0.00000 -0.00001 3.13395 D104 -0.00442 -0.00000 -0.00000 -0.00001 -0.00002 -0.00444 D105 0.00337 0.00000 0.00000 0.00001 0.00002 0.00339 D106 -3.14002 0.00000 0.00001 0.00001 0.00001 -3.14001 D107 -3.14143 0.00000 -0.00000 0.00002 0.00002 -3.14141 D108 -0.00164 0.00000 -0.00000 0.00002 0.00001 -0.00162 D109 0.00091 -0.00000 0.00000 -0.00001 -0.00000 0.00091 D110 3.14125 0.00000 0.00002 -0.00000 0.00002 3.14127 D111 -3.13888 -0.00000 0.00000 -0.00000 0.00000 -3.13888 D112 0.00146 0.00000 0.00002 0.00001 0.00003 0.00148 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.003234 0.000006 NO RMS Displacement 0.000542 0.000004 NO Predicted change in Energy=-9.808094D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728997 5.240194 7.314324 2 9 0 -1.081189 8.017982 3.888315 3 9 0 3.943074 9.708129 4.066678 4 8 0 3.113608 5.632559 4.849342 5 1 0 3.280814 5.418733 3.909749 6 7 0 5.206281 7.486995 0.926893 7 7 0 4.347254 6.050112 2.433305 8 7 0 4.956717 7.084021 3.061377 9 7 0 2.067604 7.504335 8.473956 10 7 0 -0.542908 9.411967 15.372551 11 6 0 4.521162 6.340697 1.156523 12 6 0 5.457860 7.927899 2.148841 13 6 0 4.960842 7.153378 4.512668 14 6 0 3.562799 6.916168 5.053871 15 6 0 2.450670 8.030627 4.956501 16 6 0 1.092596 7.560109 4.618443 17 6 0 0.153455 8.436221 4.212430 18 6 0 0.396361 9.854752 4.354600 19 6 0 1.686173 10.264836 4.333927 20 6 0 2.694142 9.394703 4.473498 21 6 0 3.120319 7.537352 6.307267 22 6 0 2.339209 6.871122 7.369600 23 6 0 1.068562 5.464643 8.880187 24 6 0 1.346774 6.719754 9.346353 25 6 0 0.942627 7.281645 10.649931 26 6 0 0.410472 6.470297 11.659991 27 6 0 0.024655 7.013046 12.874982 28 6 0 0.173374 8.386848 13.098549 29 6 0 0.710554 9.207303 12.100581 30 6 0 1.090778 8.653253 10.888314 31 6 0 -0.222699 8.953768 14.356180 32 1 0 4.140678 5.702558 0.372344 33 1 0 5.985001 8.831853 2.414237 34 1 0 0.855958 6.508645 4.714735 35 1 0 -0.442188 10.492749 4.628904 36 1 0 3.766687 8.309268 6.712100 37 1 0 0.510884 4.672471 9.357766 38 1 0 0.303663 5.402059 11.508017 39 1 0 -0.385066 6.377608 13.651663 40 1 0 0.826402 10.270782 12.275915 41 1 0 1.507154 9.282445 10.110930 42 1 0 5.361175 8.119188 4.806784 43 1 0 5.603713 6.362928 4.907878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229798 0.000000 3 F 5.950780 5.303925 0.000000 4 O 2.854336 4.920380 4.232121 0.000000 5 H 3.745817 5.077758 4.343055 0.978015 0.000000 6 N 7.611760 6.970240 4.048132 4.817034 4.108839 7 N 5.597820 5.954625 4.026457 2.744717 1.927647 8 N 5.648489 6.165421 2.987314 2.949680 2.510293 9 N 2.566269 5.586307 5.272399 4.211353 5.162712 10 N 9.354157 11.581045 12.166943 11.764011 12.726452 11 C 6.850242 6.454635 4.488071 4.014920 3.157331 12 C 6.914506 6.767056 3.023557 4.249330 3.759819 13 C 4.685550 6.135430 2.785949 2.416302 2.488975 14 C 3.358775 4.913160 2.985666 1.375230 1.905477 15 C 3.723797 3.689879 2.415173 2.490322 2.933739 16 C 3.613141 2.338391 3.611601 2.802366 3.142616 17 C 4.724263 1.343250 4.000025 4.126583 4.356285 18 C 5.641811 2.402977 3.561400 5.045307 5.310012 19 C 5.842228 3.592383 2.339861 4.874548 5.119329 20 C 5.124621 4.060902 1.350396 3.804069 4.058366 21 C 2.868253 4.871858 3.226366 2.398714 3.203498 22 C 1.742222 5.013358 4.640074 2.912977 3.868672 23 C 1.714199 6.004977 7.031348 4.523066 5.440719 24 C 2.542505 6.113148 6.598949 4.952454 5.915220 25 C 3.989006 7.096300 7.630840 6.409328 7.373440 26 C 4.704942 8.063456 8.978932 7.375208 8.331320 27 C 6.080189 9.110047 10.010179 8.709666 9.670564 28 C 6.765992 9.302602 9.875784 9.180441 10.143961 29 C 6.299478 8.489177 8.674307 8.434093 9.383455 30 C 4.982941 7.356697 7.468807 7.048803 7.997422 31 C 8.196797 10.544614 11.126391 10.608551 11.571474 32 H 7.363496 6.707543 5.452683 4.593831 3.651460 33 H 7.417846 7.264044 2.769095 4.940659 4.604190 34 H 3.021429 2.591062 4.492990 2.425414 2.777740 35 H 6.286085 2.661065 4.490239 6.026088 6.334317 36 H 3.732837 5.617874 2.997696 3.325831 4.055174 37 H 2.445764 6.606211 8.070526 5.293565 6.157135 38 H 4.432249 8.174394 9.336009 7.230966 8.160722 39 H 6.776786 9.924635 11.031641 9.501404 10.452895 40 H 7.123122 8.891897 8.798965 9.049774 9.977938 41 H 4.920367 6.857064 6.530536 6.602021 7.518563 42 H 5.269638 6.508293 2.254662 3.352118 3.524916 43 H 4.697333 6.961797 3.828277 2.595667 2.698819 6 7 8 9 10 6 N 0.000000 7 N 2.252074 0.000000 8 N 2.186480 1.354581 0.000000 9 N 8.173723 6.618235 6.149768 0.000000 10 N 15.666388 14.235162 13.683209 7.618690 0.000000 11 C 1.355033 1.320930 2.090624 7.805051 15.400420 12 C 1.323195 2.200102 1.340148 7.188902 14.597197 13 C 3.609616 2.432579 1.452953 4.917906 12.382631 14 C 4.478708 2.869284 2.437460 3.778694 11.382486 15 C 4.911890 3.726391 3.281437 3.577179 10.925370 16 C 5.527684 4.200919 4.193155 3.977277 11.034269 17 C 6.101379 5.142640 5.121005 4.763715 11.224317 18 C 6.363236 5.811731 5.490558 5.028579 11.066776 19 C 5.631646 5.334569 4.736394 4.990560 11.293688 20 C 4.746430 4.252230 3.528822 4.468747 11.369615 21 C 5.770806 4.327221 3.756816 2.409115 9.955540 22 C 7.078691 5.391967 5.045538 1.301665 8.877483 23 C 9.190512 7.256369 7.183223 2.307261 7.767173 24 C 9.293641 7.565814 7.257086 1.377041 6.865418 25 C 10.618775 8.978926 8.587091 2.459682 5.389640 26 C 11.799697 10.040246 9.745828 3.737130 4.831713 27 C 13.031911 11.341990 10.983493 4.876888 3.509245 28 C 13.201860 11.688843 11.194755 5.074820 2.595190 29 C 12.166442 10.800448 10.210065 4.230141 3.509820 30 C 10.841007 9.426992 8.869550 2.846635 4.832489 31 C 14.559224 13.094680 12.565623 6.476643 1.159952 32 H 2.151105 2.100245 3.131335 8.554540 16.146266 33 H 2.151102 3.228105 2.128632 7.336790 14.521295 34 H 5.850660 4.195751 4.458798 4.073233 11.134412 35 H 7.392201 6.891766 6.574553 5.478513 10.798342 36 H 6.018072 4.873288 4.030531 2.576613 9.736116 37 H 10.052259 8.035160 8.076232 3.350217 7.729872 38 H 11.846636 9.955953 9.789056 4.091036 5.632998 39 H 13.943230 12.180052 11.882248 5.838986 3.491948 40 H 12.479307 11.273306 10.588798 4.862993 3.493097 41 H 10.062491 8.801141 8.150384 2.481021 5.648378 42 H 3.934109 3.307948 2.069203 4.967273 12.172300 43 H 4.155685 2.792858 2.085220 5.150125 12.513471 11 12 13 14 15 11 C 0.000000 12 C 2.093157 0.000000 13 C 3.481017 2.536649 0.000000 14 C 4.054497 3.613039 1.517792 0.000000 15 C 4.645711 4.115422 2.695834 1.577445 0.000000 16 C 5.022641 5.028890 3.891009 2.589626 1.476495 17 C 5.727709 5.714324 4.984656 3.826514 2.448539 18 C 6.292079 5.847812 5.306308 4.376139 2.812455 19 C 5.790676 4.945857 4.520684 3.905589 2.442077 20 C 4.864902 3.897907 3.187947 2.689709 1.467403 21 C 5.470330 4.786348 2.599144 1.467195 1.586291 22 C 6.606406 6.172445 3.887761 2.619504 2.679538 23 C 8.505464 8.405033 6.089080 4.792582 4.887721 24 C 8.791686 8.376444 6.050953 4.834744 4.712513 25 C 10.189018 9.647461 7.336791 6.189892 5.937198 26 C 11.279956 10.865666 8.500394 7.333266 7.178706 27 C 12.569523 12.058473 9.711536 8.584732 8.344062 28 C 12.872528 12.166862 9.907505 8.852567 8.462028 29 C 11.937779 11.100041 8.936441 7.939819 7.446506 30 C 10.574650 9.796731 7.607621 6.570318 6.117465 31 C 14.267561 13.503343 11.269660 10.247671 9.815959 32 H 1.080244 3.137364 4.463164 4.870677 5.412073 33 H 3.151273 1.079558 2.875690 4.062582 4.426800 34 H 5.111047 5.456702 4.160119 2.758275 2.217654 35 H 7.343828 6.894906 6.352767 5.386321 3.812872 36 H 5.942133 4.881479 2.756736 2.175321 2.211712 37 H 9.280393 9.329468 7.030790 5.733400 5.866099 38 H 11.217030 10.979061 8.584366 7.387184 7.378440 39 H 13.423895 12.994541 10.616110 9.476166 9.294069 40 H 12.358709 11.379680 9.331656 8.420167 7.824983 41 H 9.895430 8.990981 6.913858 5.949688 5.387524 42 H 4.146451 2.666571 1.086076 2.177720 2.915698 43 H 3.904494 3.175325 1.092833 2.119603 3.567249 16 17 18 19 20 16 C 0.000000 17 C 1.346998 0.000000 18 C 2.412414 1.446183 0.000000 19 C 2.783673 2.389104 1.353592 0.000000 20 C 2.439610 2.727991 2.346398 1.338885 0.000000 21 C 2.638998 3.741469 4.074703 3.659237 2.644634 22 C 3.098002 4.146659 4.665505 4.599898 3.857700 23 C 4.749108 5.608534 6.340808 6.640164 6.124279 24 C 4.808736 5.543233 5.970687 6.148757 5.719744 25 C 6.039775 6.587660 6.822791 7.024542 6.758783 26 C 7.157960 7.706950 8.051302 8.348482 8.087829 27 C 8.343274 8.779625 8.989458 9.288939 9.131450 28 C 8.569753 8.886279 8.869110 9.090324 9.042209 29 C 7.670828 7.945304 7.779340 7.898805 7.883028 30 C 6.364453 6.744858 6.679464 6.775816 6.653600 31 C 9.924506 10.163907 10.061144 10.286313 10.313573 32 H 5.547130 6.173906 6.864327 6.521742 5.704723 33 H 5.514661 6.115304 6.003685 4.921237 3.922640 34 H 1.082056 2.112195 3.396668 3.865649 3.430226 35 H 3.309993 2.181181 1.088782 2.160758 3.326623 36 H 3.477845 4.395442 4.393794 3.715978 2.709218 37 H 5.580146 6.384986 7.204222 7.608864 7.135977 38 H 7.262632 7.902802 8.426532 8.776417 8.434456 39 H 9.229348 9.676105 9.956734 10.306346 10.140173 40 H 8.127453 8.296882 7.943881 7.988392 8.070544 41 H 5.771111 6.110720 5.890394 5.862671 5.762134 42 H 4.309154 5.251106 5.278829 4.281710 2.975077 43 H 4.676237 5.872606 6.294082 5.558905 4.224446 21 22 23 24 25 21 C 0.000000 22 C 1.477344 0.000000 23 C 3.889183 2.423758 0.000000 24 C 3.612474 2.217069 1.367485 0.000000 25 C 4.864818 3.588808 2.539557 1.475931 0.000000 26 C 6.093728 4.721032 3.028487 2.508348 1.400605 27 C 7.279623 5.973821 4.409725 3.779582 2.421914 28 C 7.451687 6.309447 5.209148 4.270251 2.794450 29 C 6.492933 5.521996 4.950415 3.765428 2.422065 30 C 5.133251 4.137140 3.768329 2.486282 1.400030 31 C 8.829892 7.727425 6.620260 5.705474 4.229688 32 H 6.295310 7.319319 9.048641 9.453752 10.878872 33 H 5.003780 6.456925 8.793065 8.603973 9.780355 34 H 2.953258 3.062635 4.299551 4.662334 5.985950 35 H 4.923691 5.325765 6.755563 6.300017 6.962878 36 H 1.085143 2.130320 4.480220 3.914310 4.953568 37 H 4.931758 3.482764 1.080103 2.211382 2.943447 38 H 6.288149 4.840257 2.737604 2.738100 2.162736 39 H 8.220273 6.865097 5.070850 4.653174 3.404475 40 H 6.954024 6.157776 5.889701 4.632809 3.404742 41 H 4.485031 3.744554 4.035183 2.679120 2.147653 42 H 2.758880 4.154272 6.485812 6.219447 7.373426 43 H 3.082987 4.120112 6.095388 6.160269 7.452580 26 27 28 29 30 26 C 0.000000 27 C 1.385509 0.000000 28 C 2.408076 1.399796 0.000000 29 C 2.788435 2.425885 1.399160 0.000000 30 C 2.413213 2.788144 2.407850 1.386049 0.000000 31 C 3.719942 2.453881 1.435238 2.454174 3.720433 32 H 11.912801 13.227811 13.597839 12.712220 11.339935 33 H 11.051528 12.176246 12.170767 11.035670 9.787508 34 H 6.959634 8.217975 8.618695 7.864771 6.539692 35 H 8.145142 8.962370 8.749208 7.668582 6.701787 36 H 6.255207 7.325579 7.328345 6.259564 4.971879 37 H 2.922755 4.252707 5.282420 5.303546 4.304124 38 H 1.084268 2.131131 3.384632 3.872541 3.402035 39 H 2.146679 1.083922 2.157507 3.407846 3.872050 40 H 3.872473 3.408009 2.156938 1.084044 2.147493 41 H 3.392709 3.871428 3.392186 2.144511 1.083318 42 H 8.613637 9.736417 9.784594 8.718471 7.450271 43 H 8.518938 9.747989 10.033540 9.152511 7.834398 31 32 33 34 35 31 C 0.000000 32 H 15.005236 0.000000 33 H 13.459584 4.166935 0.000000 34 H 10.004978 5.504137 6.082489 0.000000 35 H 9.850713 7.878254 6.998005 4.191138 0.000000 36 H 8.646534 6.864934 4.864734 3.962835 5.178989 37 H 6.622068 9.745476 9.771336 5.004833 7.559506 38 H 4.582982 11.782028 11.257793 6.904943 8.590321 39 H 2.675688 14.045582 13.148415 9.023636 9.917048 40 H 2.676312 13.173766 11.222047 8.445471 7.754700 41 H 4.595929 10.704724 8.915898 6.102208 5.942843 42 H 11.093563 5.195573 2.573195 4.785322 6.272516 43 H 11.398682 4.811198 3.529761 4.753916 7.327084 36 37 38 39 40 36 H 0.000000 37 H 5.552126 0.000000 38 H 6.591299 2.280091 0.000000 39 H 8.314199 4.706142 2.453826 0.000000 40 H 6.591574 6.321094 4.956550 4.303155 0.000000 41 H 4.195785 4.776156 4.296235 4.955337 2.475357 42 H 2.491737 7.491103 8.824270 10.690382 8.998969 43 H 3.227712 6.971088 8.519133 10.598088 9.611555 41 42 43 41 H 0.000000 42 H 6.658875 0.000000 43 H 7.237205 1.775808 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258963 0.0643765 0.0619617 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8907012954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8565530290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000466 0.000364 -0.000257 Rot= 1.000000 -0.000008 0.000001 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2856 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2426 2000. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461785 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012475 0.000006439 0.000011495 2 9 0.000018892 0.000013042 0.000002523 3 9 0.000027484 0.000001338 -0.000011646 4 8 -0.000012293 0.000019781 -0.000003453 5 1 0.000006019 -0.000001624 0.000001946 6 7 0.000008387 -0.000014968 0.000039772 7 7 0.000016154 -0.000005917 -0.000025126 8 7 0.000010140 0.000019233 0.000035862 9 7 0.000012625 0.000002435 -0.000006531 10 7 -0.000005028 0.000001276 0.000004782 11 6 -0.000024791 -0.000004467 -0.000033178 12 6 -0.000008986 0.000031413 -0.000035025 13 6 0.000024000 0.000007873 -0.000003947 14 6 -0.000021477 -0.000018153 0.000028814 15 6 -0.000001109 0.000008391 -0.000048205 16 6 0.000013575 -0.000010528 0.000006192 17 6 -0.000035641 -0.000010484 -0.000002473 18 6 0.000001211 -0.000003954 0.000006757 19 6 0.000008214 0.000019268 0.000003207 20 6 -0.000034341 -0.000036983 0.000013800 21 6 0.000024222 0.000013086 0.000008370 22 6 -0.000004603 0.000010135 -0.000011811 23 6 -0.000019555 -0.000014553 0.000002716 24 6 0.000000946 -0.000011786 0.000003293 25 6 -0.000001413 -0.000018165 -0.000000941 26 6 -0.000007487 -0.000010149 0.000015811 27 6 -0.000000359 -0.000027086 -0.000009165 28 6 -0.000004241 0.000013951 0.000011549 29 6 0.000007740 0.000000848 -0.000020918 30 6 0.000000271 0.000036372 0.000013957 31 6 0.000009525 -0.000012729 -0.000017979 32 1 0.000000843 -0.000001227 0.000003992 33 1 0.000000591 -0.000003550 0.000005047 34 1 0.000004458 0.000001446 0.000000739 35 1 -0.000008535 -0.000004788 -0.000004803 36 1 -0.000005450 -0.000005456 0.000003548 37 1 0.000000896 0.000004618 0.000003074 38 1 0.000001158 0.000003235 0.000001169 39 1 0.000001414 -0.000002987 -0.000002392 40 1 -0.000000628 0.000000497 -0.000001054 41 1 -0.000002962 -0.000002476 0.000005992 42 1 0.000000314 -0.000000591 0.000001985 43 1 -0.000012654 0.000007945 0.000002255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048205 RMS 0.000014680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030103 RMS 0.000008057 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.06D-07 DEPred=-9.81D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.44D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00351 0.01052 0.01070 0.01097 Eigenvalues --- 0.01184 0.01458 0.01524 0.01676 0.01788 Eigenvalues --- 0.01817 0.01836 0.01857 0.01921 0.02035 Eigenvalues --- 0.02098 0.02107 0.02153 0.02157 0.02163 Eigenvalues --- 0.02187 0.02188 0.02212 0.02216 0.02217 Eigenvalues --- 0.02306 0.02372 0.02381 0.02443 0.02460 Eigenvalues --- 0.02520 0.02638 0.02801 0.02941 0.03478 Eigenvalues --- 0.03894 0.04719 0.05313 0.05749 0.06643 Eigenvalues --- 0.07520 0.08769 0.09230 0.10397 0.12117 Eigenvalues --- 0.12925 0.15458 0.15873 0.15961 0.15999 Eigenvalues --- 0.16000 0.16003 0.16009 0.16048 0.16275 Eigenvalues --- 0.16709 0.17353 0.17896 0.20322 0.20993 Eigenvalues --- 0.21975 0.22715 0.22890 0.23262 0.23425 Eigenvalues --- 0.23750 0.24027 0.24306 0.24560 0.24866 Eigenvalues --- 0.24923 0.25001 0.25096 0.25827 0.26435 Eigenvalues --- 0.28965 0.30277 0.30607 0.31002 0.31834 Eigenvalues --- 0.32948 0.33290 0.34440 0.34729 0.34977 Eigenvalues --- 0.35084 0.35120 0.35264 0.35336 0.35397 Eigenvalues --- 0.35406 0.35433 0.35585 0.35650 0.35738 Eigenvalues --- 0.35942 0.35966 0.36303 0.39742 0.41173 Eigenvalues --- 0.41983 0.42544 0.43809 0.45767 0.46558 Eigenvalues --- 0.46980 0.47431 0.47902 0.48495 0.49300 Eigenvalues --- 0.49894 0.51222 0.51568 0.52653 0.54147 Eigenvalues --- 0.55144 0.56684 0.56945 0.59434 0.60176 Eigenvalues --- 0.63099 0.64843 1.28877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.36239939D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61749 -0.61908 0.00615 -0.00456 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048885 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00000 -0.00006 0.00003 -0.00003 3.29230 R2 3.23937 0.00000 0.00003 -0.00001 0.00002 3.23939 R3 2.53837 -0.00002 0.00001 -0.00004 -0.00003 2.53834 R4 2.55188 0.00003 0.00002 0.00004 0.00005 2.55193 R5 1.84818 -0.00000 0.00007 -0.00003 0.00004 1.84823 R6 2.59881 -0.00001 -0.00009 0.00001 -0.00007 2.59874 R7 2.56064 -0.00000 -0.00005 0.00001 -0.00004 2.56060 R8 2.50048 -0.00001 -0.00005 0.00001 -0.00004 2.50044 R9 2.55979 0.00003 0.00003 0.00003 0.00006 2.55984 R10 2.49620 -0.00000 0.00002 -0.00001 0.00001 2.49621 R11 2.53251 0.00001 0.00004 0.00001 0.00005 2.53256 R12 2.74568 0.00001 -0.00005 0.00004 -0.00001 2.74568 R13 2.45979 -0.00000 -0.00001 0.00001 -0.00001 2.45978 R14 2.60223 0.00002 -0.00002 0.00002 0.00001 2.60224 R15 2.19199 0.00001 -0.00001 0.00001 -0.00000 2.19199 R16 2.04137 -0.00000 0.00001 -0.00000 0.00000 2.04137 R17 2.04007 -0.00000 0.00001 -0.00001 -0.00000 2.04007 R18 2.86821 0.00002 -0.00002 0.00007 0.00005 2.86826 R19 2.05239 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06515 -0.00001 0.00002 -0.00003 -0.00001 2.06515 R21 2.98094 -0.00002 0.00020 -0.00012 0.00008 2.98102 R22 2.77260 -0.00001 -0.00004 0.00002 -0.00002 2.77257 R23 2.79017 -0.00001 -0.00000 -0.00001 -0.00001 2.79016 R24 2.77299 -0.00003 -0.00005 -0.00003 -0.00008 2.77291 R25 2.99766 0.00002 0.00001 0.00007 0.00008 2.99774 R26 2.54546 0.00001 0.00002 0.00001 0.00002 2.54548 R27 2.04479 -0.00000 -0.00000 -0.00000 -0.00001 2.04478 R28 2.73289 0.00000 -0.00005 0.00004 -0.00002 2.73287 R29 2.55792 0.00001 0.00002 -0.00000 0.00002 2.55794 R30 2.05750 0.00000 0.00002 -0.00000 0.00001 2.05751 R31 2.53013 0.00001 0.00005 -0.00002 0.00002 2.53015 R32 2.79178 0.00000 -0.00000 0.00001 0.00001 2.79179 R33 2.05062 -0.00001 0.00002 -0.00002 -0.00000 2.05062 R34 2.58417 -0.00000 -0.00000 0.00000 0.00000 2.58418 R35 2.04110 -0.00000 0.00002 -0.00001 0.00000 2.04110 R36 2.78911 -0.00000 -0.00001 0.00001 -0.00000 2.78910 R37 2.64676 0.00001 -0.00001 0.00002 0.00000 2.64676 R38 2.64567 0.00003 -0.00000 0.00004 0.00003 2.64571 R39 2.61823 -0.00002 -0.00002 -0.00001 -0.00003 2.61820 R40 2.04897 -0.00000 0.00002 -0.00002 0.00000 2.04897 R41 2.64523 0.00002 0.00000 0.00002 0.00002 2.64526 R42 2.04832 -0.00000 0.00002 -0.00001 0.00001 2.04832 R43 2.64403 0.00001 -0.00001 0.00002 0.00001 2.64404 R44 2.71221 -0.00002 0.00001 -0.00003 -0.00002 2.71219 R45 2.61925 -0.00002 -0.00001 -0.00002 -0.00003 2.61922 R46 2.04855 0.00000 0.00002 -0.00000 0.00001 2.04856 R47 2.04717 -0.00001 0.00001 -0.00001 -0.00001 2.04717 A1 1.55418 0.00002 0.00001 0.00001 0.00002 1.55421 A2 1.86618 0.00000 0.00008 -0.00001 0.00007 1.86625 A3 1.79417 0.00003 0.00005 0.00004 0.00009 1.79426 A4 1.79366 0.00002 -0.00002 0.00009 0.00007 1.79373 A5 1.91044 -0.00002 0.00001 -0.00008 -0.00007 1.91037 A6 2.09537 0.00001 -0.00005 0.00003 -0.00001 2.09536 A7 2.27710 0.00001 0.00003 0.00005 0.00008 2.27717 A8 1.94933 0.00000 0.00001 -0.00000 0.00001 1.94934 A9 2.00035 -0.00002 -0.00000 -0.00008 -0.00008 2.00027 A10 2.15892 0.00002 0.00000 0.00006 0.00006 2.15898 A11 2.12391 0.00001 0.00000 0.00002 0.00002 2.12393 A12 1.92613 -0.00001 -0.00003 0.00002 -0.00001 1.92612 A13 2.21289 0.00001 -0.00003 0.00004 0.00001 2.21290 A14 2.14416 -0.00000 0.00006 -0.00006 0.00000 2.14416 A15 1.92420 0.00000 -0.00007 0.00009 0.00002 1.92421 A16 1.89019 -0.00000 0.00000 0.00002 0.00002 1.89021 A17 1.90537 0.00001 -0.00002 0.00002 0.00000 1.90537 A18 1.96269 -0.00000 0.00004 -0.00005 -0.00001 1.96268 A19 1.87534 -0.00001 0.00002 -0.00005 -0.00003 1.87531 A20 1.90545 0.00000 0.00003 -0.00002 0.00001 1.90546 A21 1.97545 0.00002 0.00001 0.00004 0.00005 1.97550 A22 2.00421 -0.00001 -0.00002 -0.00006 -0.00007 2.00413 A23 2.00835 -0.00000 0.00002 0.00004 0.00006 2.00840 A24 2.11410 -0.00001 -0.00001 -0.00004 -0.00005 2.11405 A25 2.11324 -0.00002 0.00002 -0.00004 -0.00002 2.11322 A26 2.02357 0.00000 -0.00008 0.00006 -0.00002 2.02355 A27 2.16529 -0.00001 0.00005 0.00001 0.00005 2.16534 A28 1.95356 0.00001 0.00006 -0.00002 0.00004 1.95359 A29 2.07620 0.00000 0.00002 -0.00004 -0.00002 2.07618 A30 2.09359 -0.00000 -0.00004 -0.00001 -0.00005 2.09354 A31 2.09790 -0.00000 -0.00007 0.00000 -0.00007 2.09783 A32 2.08339 -0.00000 0.00005 -0.00003 0.00002 2.08342 A33 2.10178 0.00001 0.00002 0.00002 0.00004 2.10182 A34 2.10720 0.00001 -0.00000 0.00004 0.00003 2.10724 A35 2.07546 -0.00001 -0.00006 -0.00000 -0.00006 2.07540 A36 2.08431 -0.00000 0.00007 -0.00004 0.00003 2.08435 A37 2.04397 0.00000 0.00009 -0.00003 0.00006 2.04404 A38 2.06029 -0.00001 -0.00004 -0.00002 -0.00006 2.06023 A39 2.16543 0.00001 -0.00003 0.00005 0.00002 2.16545 A40 2.11634 -0.00001 -0.00010 0.00000 -0.00010 2.11624 A41 2.05824 -0.00001 0.00000 0.00000 0.00000 2.05825 A42 2.11068 0.00000 -0.00005 0.00002 -0.00003 2.11064 A43 2.11009 0.00001 0.00005 -0.00001 0.00004 2.11013 A44 2.19299 0.00000 -0.00001 0.00000 -0.00001 2.19298 A45 2.02666 0.00000 0.00002 0.00003 0.00005 2.02671 A46 2.12863 0.00000 0.00001 -0.00000 0.00001 2.12864 A47 1.92616 0.00001 0.00001 0.00004 0.00005 1.92620 A48 1.94708 -0.00000 -0.00005 -0.00001 -0.00006 1.94702 A49 1.99240 -0.00001 -0.00000 -0.00001 -0.00001 1.99239 A50 2.19509 -0.00000 0.00002 -0.00000 0.00002 2.19511 A51 2.09558 0.00001 -0.00002 0.00001 -0.00001 2.09558 A52 1.93177 -0.00001 -0.00003 -0.00000 -0.00003 1.93174 A53 2.10226 0.00001 0.00003 0.00002 0.00005 2.10231 A54 2.24909 0.00000 0.00000 -0.00002 -0.00002 2.24908 A55 1.99706 0.00001 0.00000 0.00001 0.00001 1.99707 A56 2.07828 0.00000 -0.00000 0.00001 0.00000 2.07828 A57 2.20781 -0.00001 0.00000 -0.00002 -0.00002 2.20779 A58 2.11817 -0.00001 0.00000 -0.00002 -0.00001 2.11816 A59 2.08792 0.00000 -0.00001 0.00001 -0.00000 2.08792 A60 2.07709 0.00001 0.00000 0.00001 0.00001 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10258 0.00000 -0.00002 0.00001 -0.00001 2.10256 A63 2.07307 0.00000 0.00002 -0.00001 0.00001 2.07309 A64 2.08855 -0.00000 0.00002 -0.00002 0.00000 2.08855 A65 2.09899 -0.00000 0.00002 -0.00000 0.00001 2.09900 A66 2.09563 0.00000 -0.00004 0.00002 -0.00001 2.09562 A67 2.09714 0.00001 -0.00004 0.00003 -0.00001 2.09713 A68 2.09243 -0.00001 0.00002 -0.00002 -0.00000 2.09243 A69 2.09361 -0.00000 0.00002 -0.00001 0.00001 2.09362 A70 2.08835 -0.00000 0.00004 -0.00002 0.00002 2.08836 A71 2.09547 0.00000 -0.00004 0.00002 -0.00002 2.09545 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09937 A73 2.10774 -0.00000 -0.00002 -0.00000 -0.00002 2.10772 A74 2.08002 0.00000 -0.00001 0.00001 -0.00000 2.08001 A75 2.09543 -0.00000 0.00003 -0.00001 0.00002 2.09545 A76 3.14159 0.00000 -0.00014 0.00013 -0.00001 3.14159 A77 3.14147 -0.00000 0.00003 -0.00018 -0.00015 3.14132 D1 0.00631 0.00001 -0.00009 0.00023 0.00015 0.00645 D2 3.13197 0.00000 -0.00004 0.00014 0.00010 3.13207 D3 -0.00731 -0.00001 0.00008 -0.00024 -0.00017 -0.00748 D4 3.12303 -0.00000 0.00006 -0.00010 -0.00004 3.12299 D5 -0.84989 0.00001 0.00041 0.00006 0.00047 -0.84942 D6 1.67863 -0.00000 0.00039 -0.00004 0.00034 1.67897 D7 2.90048 0.00001 0.00035 0.00001 0.00036 2.90084 D8 -0.00778 -0.00001 0.00005 -0.00035 -0.00030 -0.00808 D9 3.13453 0.00000 0.00001 0.00003 0.00005 3.13457 D10 0.00684 0.00001 -0.00004 0.00022 0.00018 0.00701 D11 -3.13258 0.00000 0.00003 0.00001 0.00004 -3.13254 D12 -0.00077 -0.00000 0.00002 -0.00018 -0.00016 -0.00093 D13 3.11816 -0.00000 -0.00038 -0.00003 -0.00041 3.11775 D14 0.00541 0.00001 -0.00004 0.00033 0.00029 0.00570 D15 -3.13688 -0.00000 -0.00001 -0.00004 -0.00005 -3.13693 D16 -0.00406 -0.00000 0.00002 -0.00003 -0.00001 -0.00407 D17 3.13547 0.00000 -0.00005 0.00017 0.00012 3.13558 D18 -3.11987 -0.00000 0.00047 -0.00020 0.00027 -3.11959 D19 0.01966 0.00000 0.00040 0.00000 0.00040 0.02006 D20 -0.84047 -0.00000 -0.00031 -0.00028 -0.00059 -0.84106 D21 -2.99457 -0.00000 -0.00031 -0.00028 -0.00060 -2.99517 D22 1.21578 -0.00000 -0.00034 -0.00028 -0.00062 1.21516 D23 2.27303 -0.00001 -0.00080 -0.00009 -0.00090 2.27213 D24 0.11894 -0.00000 -0.00081 -0.00010 -0.00091 0.11803 D25 -1.95390 -0.00001 -0.00083 -0.00010 -0.00093 -1.95483 D26 -0.00341 -0.00000 0.00007 -0.00015 -0.00009 -0.00350 D27 -3.13007 -0.00000 0.00002 -0.00007 -0.00004 -3.13012 D28 -0.00247 -0.00000 -0.00000 -0.00004 -0.00005 -0.00252 D29 -3.13471 -0.00000 -0.00005 0.00002 -0.00003 -3.13474 D30 1.17778 0.00000 0.00004 -0.00014 -0.00009 1.17769 D31 -1.30772 0.00001 0.00007 -0.00002 0.00005 -1.30767 D32 -2.61335 0.00001 0.00011 -0.00006 0.00006 -2.61329 D33 -2.99409 -0.00000 0.00002 -0.00009 -0.00007 -2.99416 D34 0.80359 0.00001 0.00005 0.00002 0.00008 0.80367 D35 -0.50203 0.00000 0.00009 -0.00001 0.00008 -0.50195 D36 -0.89690 -0.00000 0.00009 -0.00018 -0.00008 -0.89698 D37 2.90079 0.00000 0.00012 -0.00006 0.00006 2.90085 D38 1.59516 -0.00000 0.00016 -0.00010 0.00007 1.59523 D39 -0.03294 0.00001 -0.00004 0.00017 0.00013 -0.03281 D40 -2.58330 0.00000 -0.00009 0.00008 -0.00001 -2.58331 D41 2.44260 0.00001 -0.00006 0.00009 0.00003 2.44262 D42 -0.10776 0.00000 -0.00011 -0.00000 -0.00011 -0.10788 D43 0.08109 0.00000 0.00011 0.00003 0.00013 0.08122 D44 2.67803 0.00000 -0.00000 0.00006 0.00006 2.67809 D45 -2.39965 -0.00001 0.00004 -0.00005 -0.00002 -2.39967 D46 0.19729 -0.00001 -0.00007 -0.00002 -0.00009 0.19720 D47 -2.87444 -0.00000 0.00005 -0.00020 -0.00015 -2.87459 D48 0.28348 -0.00000 0.00006 -0.00016 -0.00010 0.28337 D49 -0.25388 -0.00000 0.00010 -0.00011 -0.00001 -0.25390 D50 2.90404 -0.00000 0.00010 -0.00008 0.00003 2.90407 D51 2.31042 0.00000 0.00014 -0.00023 -0.00009 2.31033 D52 -0.81484 0.00000 0.00014 -0.00019 -0.00005 -0.81489 D53 0.01982 0.00001 -0.00005 0.00016 0.00010 0.01993 D54 3.06423 0.00001 -0.00002 0.00026 0.00023 3.06446 D55 -2.55095 0.00000 -0.00006 0.00004 -0.00001 -2.55097 D56 0.49345 0.00000 -0.00003 0.00014 0.00012 0.49357 D57 1.17437 -0.00000 -0.00012 0.00017 0.00005 1.17442 D58 -2.06441 0.00000 -0.00009 0.00027 0.00018 -2.06423 D59 -0.23647 0.00000 -0.00015 0.00014 -0.00002 -0.23648 D60 -2.57365 -0.00000 -0.00010 0.00011 0.00001 -2.57364 D61 2.28110 0.00001 -0.00008 0.00001 -0.00007 2.28103 D62 -0.05609 0.00000 -0.00003 -0.00002 -0.00004 -0.05613 D63 3.12892 -0.00000 -0.00004 0.00004 -0.00000 3.12891 D64 -0.20721 0.00000 0.00004 -0.00000 0.00003 -0.20718 D65 -0.02918 -0.00000 -0.00004 -0.00000 -0.00005 -0.02922 D66 2.91788 0.00000 0.00003 -0.00004 -0.00001 2.91787 D67 -2.84942 0.00000 -0.00015 0.00008 -0.00007 -2.84949 D68 0.46072 -0.00000 -0.00026 0.00004 -0.00022 0.46050 D69 0.48315 -0.00000 -0.00022 0.00011 -0.00011 0.48304 D70 -2.48989 -0.00001 -0.00034 0.00008 -0.00027 -2.49016 D71 -0.25016 -0.00000 0.00030 -0.00010 0.00021 -0.24996 D72 2.71173 0.00000 0.00043 -0.00007 0.00036 2.71210 D73 2.79428 -0.00000 -0.00013 0.00006 -0.00007 2.79422 D74 -0.24719 -0.00000 -0.00017 -0.00004 -0.00020 -0.24740 D75 -0.05033 0.00000 -0.00028 -0.00010 -0.00038 -0.05070 D76 3.07447 -0.00000 -0.00023 -0.00019 -0.00043 3.07405 D77 1.28632 -0.00001 -0.00017 -0.00019 -0.00036 1.28596 D78 -1.87207 -0.00001 -0.00012 -0.00028 -0.00040 -1.87247 D79 -2.66808 0.00000 -0.00020 -0.00014 -0.00034 -2.66841 D80 0.45672 -0.00000 -0.00015 -0.00024 -0.00039 0.45634 D81 0.00717 0.00001 -0.00006 0.00022 0.00016 0.00733 D82 3.13859 0.00001 -0.00001 0.00015 0.00014 3.13873 D83 -3.12196 0.00000 -0.00004 0.00006 0.00002 -3.12194 D84 0.00946 -0.00000 0.00001 -0.00001 -0.00000 0.00946 D85 -2.95189 -0.00000 0.00002 -0.00010 -0.00008 -2.95197 D86 0.19033 -0.00000 0.00004 -0.00013 -0.00009 0.19025 D87 0.20030 -0.00000 -0.00004 -0.00002 -0.00006 0.20024 D88 -2.94066 -0.00000 -0.00002 -0.00005 -0.00007 -2.94073 D89 -3.13194 -0.00000 0.00003 -0.00003 -0.00000 -3.13195 D90 0.02189 -0.00000 0.00004 -0.00003 0.00001 0.02190 D91 0.00902 -0.00000 0.00001 -0.00000 0.00001 0.00902 D92 -3.12033 -0.00000 0.00001 0.00000 0.00002 -3.12031 D93 3.13394 0.00000 -0.00003 0.00003 0.00001 3.13394 D94 -0.00644 -0.00000 -0.00004 0.00003 -0.00002 -0.00645 D95 -0.00704 0.00000 -0.00001 0.00000 -0.00000 -0.00704 D96 3.13578 -0.00000 -0.00002 -0.00000 -0.00002 3.13575 D97 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D98 -3.14020 0.00000 -0.00000 0.00000 0.00000 -3.14020 D99 3.12472 -0.00000 -0.00001 -0.00000 -0.00001 3.12471 D100 -0.01065 0.00000 -0.00001 0.00000 -0.00001 -0.01066 D101 -0.00143 0.00000 -0.00001 0.00001 -0.00000 -0.00144 D102 -3.13982 0.00000 -0.00001 0.00001 -0.00000 -3.13982 D103 3.13395 0.00000 -0.00001 0.00000 -0.00001 3.13394 D104 -0.00444 0.00000 -0.00001 0.00000 -0.00001 -0.00445 D105 0.00339 -0.00000 0.00001 -0.00001 0.00001 0.00339 D106 -3.14001 0.00000 0.00001 0.00000 0.00001 -3.14000 D107 -3.14141 -0.00000 0.00001 -0.00001 0.00000 -3.14141 D108 -0.00162 0.00000 0.00001 -0.00000 0.00001 -0.00161 D109 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D110 3.14127 0.00000 0.00001 0.00001 0.00002 3.14129 D111 -3.13888 -0.00000 0.00000 -0.00001 -0.00000 -3.13888 D112 0.00148 0.00000 0.00002 -0.00000 0.00002 0.00150 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002057 0.000006 NO RMS Displacement 0.000489 0.000004 NO Predicted change in Energy=-4.181141D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728365 5.240466 7.314117 2 9 0 -1.081158 8.017745 3.887748 3 9 0 3.942957 9.708173 4.066623 4 8 0 3.113634 5.632597 4.849365 5 1 0 3.281314 5.418559 3.909880 6 7 0 5.206003 7.487193 0.927108 7 7 0 4.348273 6.049659 2.433530 8 7 0 4.956983 7.084044 3.061617 9 7 0 2.067490 7.504397 8.473951 10 7 0 -0.542215 9.411730 15.372929 11 6 0 4.521627 6.340473 1.156717 12 6 0 5.457364 7.928323 2.148996 13 6 0 4.960891 7.153479 4.512902 14 6 0 3.562775 6.916175 5.053947 15 6 0 2.450564 8.030584 4.956273 16 6 0 1.092580 7.559912 4.618097 17 6 0 0.153430 8.435992 4.212000 18 6 0 0.396224 9.854535 4.354157 19 6 0 1.686000 10.264779 4.333723 20 6 0 2.693976 9.394636 4.473302 21 6 0 3.120085 7.537456 6.307206 22 6 0 2.338888 6.871259 7.369504 23 6 0 1.067872 5.464928 8.879965 24 6 0 1.346490 6.719894 9.346283 25 6 0 0.942576 7.281711 10.649964 26 6 0 0.410169 6.470367 11.659898 27 6 0 0.024580 7.013032 12.874981 28 6 0 0.173784 8.386755 13.098788 29 6 0 0.711227 9.207193 12.100942 30 6 0 1.091221 8.653244 10.888576 31 6 0 -0.222058 8.953586 14.356520 32 1 0 4.141554 5.702044 0.372571 33 1 0 5.983912 8.832641 2.414320 34 1 0 0.856016 6.508437 4.714403 35 1 0 -0.442490 10.492465 4.628136 36 1 0 3.766339 8.309428 6.712112 37 1 0 0.509978 4.672871 9.357484 38 1 0 0.303000 5.402191 11.507731 39 1 0 -0.385339 6.377609 13.651575 40 1 0 0.827452 10.270605 12.276476 41 1 0 1.507814 9.282409 10.111291 42 1 0 5.361102 8.119332 4.807043 43 1 0 5.603748 6.363090 4.908248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229408 0.000000 3 F 5.950717 5.303892 0.000000 4 O 2.854424 4.920358 4.232113 0.000000 5 H 3.745957 5.078131 4.343170 0.978039 0.000000 6 N 7.611546 6.969596 4.047789 4.816808 4.108601 7 N 5.598110 5.955403 4.026908 2.744910 1.927770 8 N 5.648584 6.165503 2.987363 2.949690 2.510230 9 N 2.566244 5.586659 5.272432 4.211374 5.162831 10 N 9.354114 11.582014 12.167054 11.764033 12.726597 11 C 6.850248 6.454686 4.488186 4.014870 3.157247 12 C 6.914367 6.766352 3.023010 4.249167 3.759630 13 C 4.685685 6.135481 2.786003 2.416329 2.488888 14 C 3.358783 4.913206 2.985733 1.375192 1.905509 15 C 3.723675 3.689847 2.415164 2.490268 2.933898 16 C 3.612835 2.338409 3.611619 2.802265 3.142852 17 C 4.723870 1.343233 4.000011 4.126508 4.356585 18 C 5.641418 2.402913 3.561377 5.045226 5.310273 19 C 5.841940 3.592383 2.339873 4.874540 5.119620 20 C 5.124428 4.060830 1.350424 3.804008 4.058522 21 C 2.868260 4.871847 3.226351 2.398714 3.203574 22 C 1.742209 5.013359 4.640058 2.913008 3.868785 23 C 1.714210 6.004784 7.031323 4.523162 5.440884 24 C 2.542487 6.113387 6.598959 4.952503 5.915361 25 C 3.988988 7.096817 7.630884 6.409370 7.373586 26 C 4.704903 8.063793 8.978964 7.375225 8.331419 27 C 6.080139 9.110569 10.010226 8.709671 9.670662 28 C 6.765965 9.303457 9.875870 9.180473 10.144110 29 C 6.299460 8.490229 8.674407 8.434137 9.383634 30 C 4.982947 7.357627 7.468890 7.048867 7.997617 31 C 8.196759 10.545570 11.126488 10.608572 11.571617 32 H 7.363531 6.707880 5.452938 4.593814 3.651429 33 H 7.417642 7.262937 2.768060 4.940468 4.603986 34 H 3.021135 2.591141 4.493009 2.425315 2.777978 35 H 6.285746 2.660885 4.490273 6.026050 6.334597 36 H 3.732864 5.617858 2.997714 3.325849 4.055228 37 H 2.445809 6.605900 8.070490 5.293698 6.157332 38 H 4.432181 8.174421 9.335998 7.230947 8.160757 39 H 6.776742 9.925046 11.031687 9.501408 10.452978 40 H 7.123128 8.893196 8.799113 9.049847 9.978162 41 H 4.920380 6.858181 6.530636 6.602095 7.518786 42 H 5.269731 6.508313 2.254722 3.352127 3.524854 43 H 4.697561 6.961843 3.828333 2.595718 2.698625 6 7 8 9 10 6 N 0.000000 7 N 2.252002 0.000000 8 N 2.186475 1.354611 0.000000 9 N 8.173457 6.618528 6.149733 0.000000 10 N 15.666130 14.235464 13.683117 7.618687 0.000000 11 C 1.355012 1.320938 2.090712 7.805089 15.400513 12 C 1.323174 2.200095 1.340174 7.188602 14.596844 13 C 3.609622 2.432593 1.452950 4.917806 12.382409 14 C 4.478512 2.869572 2.437493 3.778664 11.382448 15 C 4.911404 3.726874 3.281432 3.577384 10.925704 16 C 5.527110 4.201515 4.193171 3.977580 11.034863 17 C 6.100757 5.143369 5.121061 4.764003 11.225076 18 C 6.362621 5.812450 5.490610 5.028815 11.067524 19 C 5.631202 5.335322 4.736524 4.990664 11.294100 20 C 4.745958 4.252792 3.528866 4.468856 11.369920 21 C 5.770532 4.327511 3.756810 2.409114 9.955535 22 C 7.078432 5.392262 5.045551 1.301662 8.877475 23 C 9.190301 7.256684 7.183306 2.307275 7.767124 24 C 9.293390 7.566113 7.257085 1.377044 6.865395 25 C 10.618521 8.979227 8.587057 2.459687 5.389618 26 C 11.799438 10.040494 9.745796 3.737137 4.831693 27 C 13.031641 11.342236 10.983430 4.876883 3.509238 28 C 13.201600 11.689145 11.194679 5.074820 2.595177 29 C 12.166182 10.800786 10.209975 4.230134 3.509822 30 C 10.840754 9.427345 8.869486 2.846641 4.832478 31 C 14.558959 13.094976 12.565528 6.476635 1.159950 32 H 2.151121 2.100267 3.131425 8.554681 16.146523 33 H 2.151087 3.228107 2.128655 7.336328 14.520717 34 H 5.850125 4.196274 4.458806 4.073550 11.135005 35 H 7.391532 6.892476 6.574619 5.478945 10.799468 36 H 6.017888 4.873547 4.030547 2.576477 9.735937 37 H 10.052080 8.035496 8.076357 3.350226 7.729778 38 H 11.846361 9.956133 9.789026 4.091029 5.632988 39 H 13.942968 12.180278 11.882199 5.838992 3.491928 40 H 12.479073 11.273693 10.588712 4.863003 3.493090 41 H 10.062238 8.801528 8.150305 2.481018 5.648378 42 H 3.934152 3.308010 2.069214 4.967115 12.171992 43 H 4.155874 2.792613 2.085215 5.149945 12.513058 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481079 2.536714 0.000000 14 C 4.054533 3.612845 1.517818 0.000000 15 C 4.645686 4.114864 2.695855 1.577486 0.000000 16 C 5.022603 5.028272 3.891026 2.589639 1.476487 17 C 5.727748 5.713618 4.984683 3.826533 2.448494 18 C 6.292154 5.847065 5.306325 4.376153 2.812410 19 C 5.790883 4.945225 4.520753 3.905657 2.442080 20 C 4.864973 3.897280 3.187987 2.689746 1.467362 21 C 5.470340 4.786059 2.599140 1.467181 1.586333 22 C 6.606422 6.172194 3.887766 2.619489 2.679588 23 C 8.505502 8.404873 6.089174 4.792606 4.887718 24 C 8.791726 8.376188 6.050906 4.834728 4.712651 25 C 10.189077 9.647170 7.336677 6.189868 5.937421 26 C 11.279972 10.865407 8.500309 7.333229 7.178863 27 C 12.569546 12.058178 9.711398 8.584682 8.344264 28 C 12.872610 12.166525 9.907310 8.852532 8.462336 29 C 11.937893 11.099665 8.936204 7.939788 7.446879 30 C 10.574766 9.796375 7.607421 6.570302 6.117821 31 C 14.267646 13.502986 11.269435 10.247627 9.816287 32 H 1.080247 3.137413 4.463219 4.870769 5.412197 33 H 3.151308 1.079556 2.875796 4.062312 4.425988 34 H 5.110973 5.456170 4.160130 2.758276 2.217660 35 H 7.343857 6.894145 6.352844 5.386401 3.812911 36 H 5.942193 4.881274 2.756755 2.175339 2.211784 37 H 9.280453 9.329356 7.030933 5.733446 5.866069 38 H 11.216982 10.978831 8.584322 7.387124 7.378488 39 H 13.423904 12.994276 10.616002 9.476121 9.294243 40 H 12.358880 11.379289 9.331391 8.420161 7.825443 41 H 9.895578 8.990586 6.913613 5.949677 5.387955 42 H 4.146557 2.666639 1.086075 2.177735 2.915712 43 H 3.904546 3.175665 1.092830 2.119599 3.567269 16 17 18 19 20 16 C 0.000000 17 C 1.347009 0.000000 18 C 2.412440 1.446174 0.000000 19 C 2.783760 2.389152 1.353602 0.000000 20 C 2.439600 2.727939 2.346351 1.338897 0.000000 21 C 2.639009 3.741430 4.074638 3.659170 2.644596 22 C 3.098027 4.146619 4.665426 4.599805 3.857656 23 C 4.749009 5.608326 6.340559 6.639952 6.124173 24 C 4.808934 5.543397 5.970787 6.148759 5.719782 25 C 6.040143 6.588058 6.823131 7.024691 6.758921 26 C 7.158195 7.707191 8.051499 8.348541 8.087909 27 C 8.343611 8.780015 8.989811 9.289094 9.131589 28 C 8.570296 8.886948 8.869748 9.090662 9.042466 29 C 7.671502 7.946150 7.780165 7.899264 7.883357 30 C 6.365083 6.745615 6.680176 6.776201 6.653887 31 C 9.925094 10.164654 10.061871 10.286709 10.313863 32 H 5.547288 6.174206 6.864671 6.522195 5.704974 33 H 5.513764 6.114205 6.002457 4.920078 3.921597 34 H 1.082053 2.112228 3.396698 3.865734 3.430215 35 H 3.310046 2.181139 1.088789 2.160784 3.326652 36 H 3.477881 4.395417 4.393743 3.715904 2.709226 37 H 5.579984 6.384686 7.203878 7.608590 7.135835 38 H 7.262662 7.902786 8.426487 8.776323 8.434428 39 H 9.229617 9.676405 9.957000 10.306450 10.140283 40 H 8.128279 8.297945 7.944949 7.989022 8.070982 41 H 5.771880 6.111663 5.891312 5.863199 5.762508 42 H 4.309168 5.251114 5.278830 4.281746 2.975121 43 H 4.676238 5.872619 6.294085 5.558957 4.224479 21 22 23 24 25 21 C 0.000000 22 C 1.477351 0.000000 23 C 3.889221 2.423786 0.000000 24 C 3.612483 2.217075 1.367487 0.000000 25 C 4.864823 3.588813 2.539546 1.475930 0.000000 26 C 6.093737 4.721033 3.028450 2.508341 1.400607 27 C 7.279618 5.973809 4.409675 3.779562 2.421901 28 C 7.451684 6.309445 5.209120 4.270241 2.794441 29 C 6.492919 5.521990 4.950398 3.765417 2.422053 30 C 5.133247 4.137150 3.768344 2.486296 1.400048 31 C 8.829881 7.727414 6.620220 5.705453 4.229668 32 H 6.295398 7.319409 9.048729 9.453884 10.879046 33 H 5.003356 6.456552 8.792810 8.603574 9.779892 34 H 2.953288 3.062697 4.299500 4.662574 5.986346 35 H 4.923747 5.325814 6.755395 6.300289 6.963459 36 H 1.085142 2.130284 4.480233 3.914223 4.953436 37 H 4.931805 3.482798 1.080104 2.211375 2.943414 38 H 6.288147 4.840240 2.737539 2.738078 2.162733 39 H 8.220280 6.865094 5.070806 4.653164 3.404471 40 H 6.954024 6.157789 5.889704 4.632815 3.404744 41 H 4.485013 3.744560 4.035204 2.679132 2.147663 42 H 2.758845 4.154235 6.485860 6.219344 7.373243 43 H 3.082986 4.120113 6.095523 6.160171 7.452362 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408075 1.399809 0.000000 29 C 2.788435 2.425894 1.399164 0.000000 30 C 2.413238 2.788158 2.407851 1.386033 0.000000 31 C 3.719927 2.453882 1.435227 2.454174 3.720423 32 H 11.912905 13.227941 13.598069 12.712510 11.340215 33 H 11.051138 12.175797 12.170220 11.035041 9.786910 34 H 6.959894 8.218330 8.619248 7.865444 6.540331 35 H 8.145549 8.962983 8.750186 7.669799 6.702843 36 H 6.255126 7.325459 7.328169 6.259327 4.971651 37 H 2.922681 4.252617 5.282359 5.303503 4.304120 38 H 1.084270 2.131126 3.384639 3.872543 3.402057 39 H 2.146676 1.083926 2.157513 3.407854 3.872068 40 H 3.872480 3.408019 2.156935 1.084050 2.147487 41 H 3.392725 3.871438 3.392192 2.144509 1.083314 42 H 8.613503 9.736220 9.784315 8.718127 7.449965 43 H 8.518776 9.747737 10.033179 9.152078 7.834030 31 32 33 34 35 31 C 0.000000 32 H 15.005482 0.000000 33 H 13.459006 4.166973 0.000000 34 H 10.005570 5.504229 6.081745 0.000000 35 H 9.851812 7.878542 6.996759 4.191186 0.000000 36 H 8.646342 6.865058 4.864401 3.962876 5.179077 37 H 6.621990 9.745574 9.771139 5.004722 7.559206 38 H 4.582978 11.782029 11.257481 6.904992 8.590429 39 H 2.675680 14.045680 13.148021 9.023920 9.917548 40 H 2.676303 13.174141 11.221361 8.446282 7.756228 41 H 4.595928 10.705059 8.915218 6.102964 5.944149 42 H 11.093249 5.195683 2.573291 4.785328 6.272595 43 H 11.398269 4.811171 3.530281 4.753910 7.327154 36 37 38 39 40 36 H 0.000000 37 H 5.552155 0.000000 38 H 6.591260 2.279980 0.000000 39 H 8.314115 4.706054 2.453838 0.000000 40 H 6.591314 6.321070 4.956559 4.303159 0.000000 41 H 4.195479 4.776164 4.296244 4.955351 2.475368 42 H 2.491725 7.491195 8.824198 10.690226 8.998577 43 H 3.227728 6.971300 8.519063 10.597884 9.611059 41 42 43 41 H 0.000000 42 H 6.658500 0.000000 43 H 7.236764 1.775811 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258879 0.0643745 0.0619620 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8867236482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8525753549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000327 0.000134 -0.000093 Rot= 1.000000 -0.000003 -0.000003 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2232 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2742 1274. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461790 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003510 -0.000001591 0.000006425 2 9 0.000008257 0.000002688 0.000000087 3 9 0.000010778 -0.000003061 -0.000004384 4 8 -0.000002928 -0.000009448 -0.000019289 5 1 0.000002495 0.000007287 0.000020530 6 7 -0.000004114 0.000025009 -0.000001377 7 7 -0.000028852 0.000001469 0.000002248 8 7 0.000008825 0.000000382 -0.000011255 9 7 0.000006671 0.000006944 0.000000130 10 7 -0.000001453 0.000003038 0.000012278 11 6 0.000023101 -0.000021256 0.000015996 12 6 -0.000002478 0.000013041 -0.000010544 13 6 0.000016612 0.000002411 -0.000003517 14 6 -0.000014852 0.000012316 0.000008162 15 6 0.000007878 -0.000006658 -0.000037231 16 6 0.000006495 0.000007359 0.000005282 17 6 -0.000022194 -0.000010096 -0.000001045 18 6 -0.000006500 -0.000000614 0.000005274 19 6 0.000007876 0.000018475 -0.000008485 20 6 -0.000014985 -0.000022056 0.000018988 21 6 0.000016171 -0.000001244 0.000014987 22 6 0.000003538 0.000008521 -0.000009366 23 6 -0.000001800 -0.000010835 0.000000491 24 6 -0.000003589 -0.000006867 0.000000670 25 6 -0.000000407 -0.000005590 -0.000001744 26 6 -0.000002638 -0.000013087 0.000002845 27 6 -0.000004080 -0.000013092 0.000007641 28 6 0.000001856 0.000000892 0.000002923 29 6 0.000004351 0.000012621 -0.000005905 30 6 0.000000358 0.000012161 0.000005183 31 6 -0.000000256 -0.000011101 -0.000022159 32 1 0.000000002 0.000002568 0.000005646 33 1 -0.000001043 -0.000002322 0.000004288 34 1 0.000003861 0.000001300 -0.000001238 35 1 -0.000002978 -0.000005256 -0.000000149 36 1 -0.000004216 -0.000003409 -0.000002715 37 1 0.000003586 0.000002507 -0.000000669 38 1 0.000000337 0.000004809 0.000002376 39 1 0.000002413 -0.000002245 -0.000004693 40 1 -0.000000699 -0.000003406 -0.000002346 41 1 -0.000003443 -0.000000450 0.000004717 42 1 0.000000294 -0.000000641 0.000000633 43 1 -0.000008740 0.000008528 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037231 RMS 0.000009655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021036 RMS 0.000005572 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.23D-08 DEPred=-4.18D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.56D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00286 0.00984 0.01059 0.01098 Eigenvalues --- 0.01176 0.01453 0.01516 0.01677 0.01788 Eigenvalues --- 0.01815 0.01849 0.01904 0.01925 0.02052 Eigenvalues --- 0.02099 0.02110 0.02155 0.02158 0.02183 Eigenvalues --- 0.02187 0.02188 0.02213 0.02216 0.02220 Eigenvalues --- 0.02294 0.02371 0.02384 0.02437 0.02492 Eigenvalues --- 0.02524 0.02650 0.02927 0.02997 0.03892 Eigenvalues --- 0.04452 0.04685 0.05317 0.05772 0.06657 Eigenvalues --- 0.07629 0.08733 0.09175 0.09928 0.12050 Eigenvalues --- 0.12889 0.15377 0.15876 0.15962 0.15999 Eigenvalues --- 0.16000 0.16003 0.16008 0.16061 0.16185 Eigenvalues --- 0.16697 0.17257 0.18005 0.20285 0.20980 Eigenvalues --- 0.22002 0.22737 0.22821 0.23202 0.23403 Eigenvalues --- 0.23838 0.23989 0.24294 0.24666 0.24851 Eigenvalues --- 0.24978 0.25001 0.25200 0.25829 0.26531 Eigenvalues --- 0.28375 0.30165 0.30677 0.31044 0.32032 Eigenvalues --- 0.33009 0.33343 0.34392 0.34885 0.34986 Eigenvalues --- 0.35065 0.35104 0.35236 0.35343 0.35406 Eigenvalues --- 0.35425 0.35442 0.35582 0.35680 0.35754 Eigenvalues --- 0.35933 0.35973 0.36510 0.40065 0.41295 Eigenvalues --- 0.41983 0.42561 0.44941 0.45815 0.46561 Eigenvalues --- 0.46740 0.47415 0.47959 0.48947 0.49288 Eigenvalues --- 0.49974 0.51013 0.51297 0.52365 0.54418 Eigenvalues --- 0.54978 0.56256 0.57132 0.58101 0.60035 Eigenvalues --- 0.63931 0.67352 1.29051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.08999556D-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: 1.42119 -0.32614 -0.09505 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042769 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00001 -0.00002 0.00002 0.00000 3.29230 R2 3.23939 -0.00001 0.00001 -0.00001 0.00000 3.23939 R3 2.53834 -0.00001 -0.00001 -0.00001 -0.00003 2.53832 R4 2.55193 0.00001 0.00003 0.00001 0.00003 2.55197 R5 1.84823 -0.00002 0.00003 -0.00003 -0.00000 1.84822 R6 2.59874 0.00000 -0.00004 0.00002 -0.00002 2.59871 R7 2.56060 0.00002 -0.00002 0.00003 0.00000 2.56060 R8 2.50044 -0.00001 -0.00002 -0.00000 -0.00003 2.50041 R9 2.55984 -0.00000 0.00003 -0.00000 0.00003 2.55987 R10 2.49621 -0.00001 0.00001 -0.00001 -0.00001 2.49621 R11 2.53256 0.00000 0.00003 -0.00000 0.00002 2.53259 R12 2.74568 -0.00001 -0.00001 -0.00000 -0.00001 2.74567 R13 2.45978 0.00000 -0.00000 0.00001 0.00000 2.45979 R14 2.60224 0.00001 0.00000 0.00002 0.00002 2.60225 R15 2.19199 0.00001 -0.00000 0.00001 0.00000 2.19199 R16 2.04137 -0.00000 0.00000 -0.00001 -0.00000 2.04137 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86826 0.00000 0.00002 0.00001 0.00003 2.86829 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06515 -0.00001 0.00000 -0.00002 -0.00002 2.06513 R21 2.98102 -0.00002 0.00006 -0.00009 -0.00003 2.98099 R22 2.77257 -0.00001 -0.00002 -0.00001 -0.00002 2.77255 R23 2.79016 -0.00001 -0.00001 0.00001 0.00000 2.79016 R24 2.77291 -0.00002 -0.00004 -0.00001 -0.00005 2.77286 R25 2.99774 0.00001 0.00003 0.00004 0.00008 2.99781 R26 2.54548 0.00000 0.00001 -0.00000 0.00001 2.54549 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00001 2.04478 R28 2.73287 0.00000 -0.00002 0.00003 0.00001 2.73289 R29 2.55794 0.00001 0.00001 -0.00000 0.00001 2.55794 R30 2.05751 -0.00000 0.00001 -0.00001 0.00000 2.05751 R31 2.53015 0.00001 0.00002 -0.00001 0.00001 2.53016 R32 2.79179 -0.00000 0.00000 -0.00001 -0.00000 2.79179 R33 2.05062 -0.00001 0.00000 -0.00001 -0.00001 2.05061 R34 2.58418 0.00000 0.00000 -0.00000 0.00000 2.58418 R35 2.04110 -0.00000 0.00000 -0.00001 -0.00000 2.04110 R36 2.78910 0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64676 0.00001 -0.00000 0.00001 0.00001 2.64677 R38 2.64571 0.00001 0.00001 0.00002 0.00003 2.64574 R39 2.61820 -0.00000 -0.00002 -0.00000 -0.00002 2.61819 R40 2.04897 -0.00001 0.00000 -0.00001 -0.00001 2.04897 R41 2.64526 0.00001 0.00001 0.00001 0.00002 2.64528 R42 2.04832 -0.00000 0.00001 -0.00001 -0.00000 2.04832 R43 2.64404 0.00001 0.00000 0.00001 0.00001 2.64405 R44 2.71219 -0.00001 -0.00001 -0.00002 -0.00002 2.71216 R45 2.61922 -0.00001 -0.00001 -0.00001 -0.00002 2.61920 R46 2.04856 -0.00000 0.00001 -0.00001 0.00000 2.04856 R47 2.04717 -0.00000 -0.00000 -0.00001 -0.00001 2.04716 A1 1.55421 0.00001 0.00001 0.00001 0.00002 1.55423 A2 1.86625 -0.00001 0.00004 -0.00005 -0.00001 1.86624 A3 1.79426 -0.00001 0.00005 -0.00001 0.00004 1.79430 A4 1.79373 -0.00001 0.00003 -0.00002 0.00000 1.79374 A5 1.91037 0.00001 -0.00003 0.00003 -0.00000 1.91037 A6 2.09536 -0.00002 -0.00001 -0.00003 -0.00004 2.09532 A7 2.27717 0.00000 0.00004 0.00000 0.00004 2.27721 A8 1.94934 -0.00000 0.00001 -0.00001 -0.00000 1.94934 A9 2.00027 0.00001 -0.00004 0.00002 -0.00002 2.00025 A10 2.15898 -0.00000 0.00003 0.00001 0.00003 2.15901 A11 2.12393 -0.00001 0.00001 -0.00002 -0.00001 2.12392 A12 1.92612 -0.00000 -0.00001 -0.00001 -0.00002 1.92609 A13 2.21290 0.00001 0.00000 0.00003 0.00003 2.21294 A14 2.14416 -0.00000 0.00001 -0.00002 -0.00001 2.14415 A15 1.92421 -0.00002 -0.00000 -0.00002 -0.00003 1.92419 A16 1.89021 0.00001 0.00001 0.00001 0.00002 1.89023 A17 1.90537 0.00001 -0.00000 0.00002 0.00002 1.90539 A18 1.96268 0.00000 0.00000 0.00000 0.00001 1.96269 A19 1.87531 0.00000 -0.00001 -0.00001 -0.00002 1.87528 A20 1.90546 -0.00000 0.00001 -0.00000 0.00001 1.90546 A21 1.97550 0.00001 0.00002 0.00001 0.00003 1.97553 A22 2.00413 0.00000 -0.00003 0.00002 -0.00001 2.00412 A23 2.00840 -0.00000 0.00003 -0.00002 0.00000 2.00841 A24 2.11405 -0.00001 -0.00002 -0.00001 -0.00004 2.11402 A25 2.11322 -0.00001 -0.00001 -0.00002 -0.00003 2.11319 A26 2.02355 0.00001 -0.00002 0.00006 0.00004 2.02360 A27 2.16534 -0.00001 0.00003 0.00001 0.00004 2.16538 A28 1.95359 0.00000 0.00002 -0.00002 0.00001 1.95360 A29 2.07618 0.00000 -0.00001 -0.00003 -0.00004 2.07614 A30 2.09354 -0.00000 -0.00003 -0.00002 -0.00005 2.09349 A31 2.09783 0.00000 -0.00004 0.00003 -0.00001 2.09782 A32 2.08342 -0.00000 0.00002 -0.00003 -0.00001 2.08341 A33 2.10182 0.00000 0.00002 0.00000 0.00002 2.10184 A34 2.10724 0.00000 0.00001 0.00002 0.00004 2.10727 A35 2.07540 0.00000 -0.00003 0.00001 -0.00002 2.07538 A36 2.08435 -0.00000 0.00002 -0.00003 -0.00000 2.08435 A37 2.04404 0.00000 0.00004 -0.00003 0.00001 2.04405 A38 2.06023 -0.00000 -0.00003 -0.00000 -0.00003 2.06019 A39 2.16545 0.00000 0.00000 0.00003 0.00004 2.16548 A40 2.11624 -0.00001 -0.00006 0.00003 -0.00002 2.11622 A41 2.05825 -0.00001 0.00000 -0.00001 -0.00001 2.05824 A42 2.11064 0.00000 -0.00002 0.00001 -0.00001 2.11063 A43 2.11013 0.00001 0.00003 -0.00002 0.00001 2.11015 A44 2.19298 0.00000 -0.00001 -0.00001 -0.00002 2.19296 A45 2.02671 -0.00000 0.00002 0.00000 0.00002 2.02673 A46 2.12864 0.00001 0.00001 0.00000 0.00001 2.12865 A47 1.92620 -0.00000 0.00002 0.00002 0.00004 1.92625 A48 1.94702 -0.00000 -0.00003 0.00002 -0.00002 1.94700 A49 1.99239 -0.00000 -0.00001 -0.00001 -0.00002 1.99237 A50 2.19511 -0.00000 0.00001 -0.00001 0.00000 2.19511 A51 2.09558 0.00001 -0.00001 0.00002 0.00002 2.09559 A52 1.93174 -0.00000 -0.00002 -0.00001 -0.00002 1.93171 A53 2.10231 0.00000 0.00003 0.00001 0.00003 2.10234 A54 2.24908 0.00000 -0.00001 -0.00000 -0.00001 2.24907 A55 1.99707 0.00000 0.00001 0.00001 0.00002 1.99709 A56 2.07828 0.00000 0.00000 0.00000 0.00001 2.07829 A57 2.20779 -0.00001 -0.00001 -0.00001 -0.00002 2.20777 A58 2.11816 -0.00001 -0.00000 -0.00001 -0.00002 2.11815 A59 2.08792 0.00000 -0.00000 0.00001 0.00000 2.08793 A60 2.07710 0.00000 0.00001 0.00001 0.00001 2.07711 A61 2.10747 -0.00000 -0.00000 -0.00000 -0.00001 2.10746 A62 2.10256 0.00000 -0.00001 0.00001 0.00000 2.10257 A63 2.07309 -0.00000 0.00001 -0.00001 0.00000 2.07309 A64 2.08855 -0.00000 0.00000 -0.00001 -0.00001 2.08854 A65 2.09900 -0.00000 0.00001 -0.00001 -0.00000 2.09900 A66 2.09562 0.00001 -0.00001 0.00002 0.00001 2.09563 A67 2.09713 0.00001 -0.00001 0.00002 0.00002 2.09715 A68 2.09243 -0.00000 0.00000 -0.00001 -0.00001 2.09242 A69 2.09362 -0.00000 0.00001 -0.00001 -0.00001 2.09362 A70 2.08836 -0.00001 0.00001 -0.00002 -0.00001 2.08836 A71 2.09545 0.00001 -0.00001 0.00002 0.00001 2.09546 A72 2.09937 0.00000 0.00000 -0.00000 0.00000 2.09937 A73 2.10772 0.00000 -0.00001 0.00000 -0.00001 2.10771 A74 2.08001 0.00000 -0.00000 0.00001 0.00001 2.08002 A75 2.09545 -0.00000 0.00002 -0.00001 0.00000 2.09545 A76 3.14159 0.00000 -0.00002 -0.00002 -0.00004 3.14154 A77 3.14132 0.00001 -0.00006 0.00033 0.00027 3.14159 D1 0.00645 0.00000 0.00005 -0.00009 -0.00004 0.00641 D2 3.13207 -0.00000 0.00004 -0.00009 -0.00005 3.13202 D3 -0.00748 -0.00000 -0.00006 0.00010 0.00005 -0.00743 D4 3.12299 0.00000 -0.00001 0.00005 0.00004 3.12303 D5 -0.84942 0.00000 0.00026 0.00003 0.00029 -0.84913 D6 1.67897 -0.00000 0.00020 0.00005 0.00025 1.67922 D7 2.90084 0.00001 0.00020 0.00009 0.00030 2.90114 D8 -0.00808 0.00001 -0.00012 0.00032 0.00021 -0.00787 D9 3.13457 -0.00000 0.00002 -0.00008 -0.00006 3.13452 D10 0.00701 -0.00000 0.00007 -0.00010 -0.00003 0.00699 D11 -3.13254 -0.00001 0.00002 -0.00015 -0.00013 -3.13268 D12 -0.00093 0.00001 -0.00007 0.00032 0.00026 -0.00068 D13 3.11775 0.00001 -0.00023 0.00028 0.00005 3.11779 D14 0.00570 -0.00001 0.00011 -0.00041 -0.00029 0.00541 D15 -3.13693 0.00000 -0.00002 -0.00001 -0.00003 -3.13696 D16 -0.00407 -0.00000 -0.00000 -0.00015 -0.00015 -0.00422 D17 3.13558 -0.00000 0.00004 -0.00009 -0.00005 3.13553 D18 -3.11959 -0.00000 0.00019 -0.00009 0.00009 -3.11950 D19 0.02006 0.00000 0.00023 -0.00004 0.00019 0.02025 D20 -0.84106 0.00000 -0.00029 0.00002 -0.00028 -0.84134 D21 -2.99517 0.00000 -0.00030 0.00002 -0.00028 -2.99545 D22 1.21516 -0.00000 -0.00031 0.00000 -0.00031 1.21485 D23 2.27213 -0.00000 -0.00050 -0.00004 -0.00054 2.27159 D24 0.11803 -0.00000 -0.00050 -0.00004 -0.00055 0.11748 D25 -1.95483 -0.00001 -0.00052 -0.00006 -0.00057 -1.95540 D26 -0.00350 -0.00000 -0.00003 0.00005 0.00003 -0.00347 D27 -3.13012 0.00000 -0.00001 0.00005 0.00003 -3.13008 D28 -0.00252 0.00000 -0.00002 0.00003 0.00001 -0.00251 D29 -3.13474 -0.00000 -0.00002 -0.00003 -0.00005 -3.13479 D30 1.17769 -0.00000 -0.00003 -0.00000 -0.00003 1.17765 D31 -1.30767 0.00000 0.00003 -0.00004 -0.00000 -1.30767 D32 -2.61329 -0.00000 0.00004 -0.00007 -0.00003 -2.61332 D33 -2.99416 -0.00000 -0.00002 0.00000 -0.00002 -2.99418 D34 0.80367 0.00000 0.00004 -0.00003 0.00001 0.80368 D35 -0.50195 -0.00000 0.00005 -0.00007 -0.00002 -0.50196 D36 -0.89698 -0.00000 -0.00002 -0.00001 -0.00003 -0.89701 D37 2.90085 0.00000 0.00004 -0.00004 0.00000 2.90086 D38 1.59523 -0.00000 0.00005 -0.00007 -0.00002 1.59521 D39 -0.03281 0.00000 0.00005 0.00005 0.00010 -0.03271 D40 -2.58331 0.00000 -0.00002 -0.00006 -0.00008 -2.58339 D41 2.44262 0.00000 0.00000 0.00008 0.00008 2.44271 D42 -0.10788 -0.00000 -0.00006 -0.00003 -0.00009 -0.10797 D43 0.08122 -0.00000 0.00007 -0.00007 -0.00000 0.08122 D44 2.67809 -0.00000 0.00002 -0.00006 -0.00003 2.67805 D45 -2.39967 -0.00001 -0.00000 -0.00001 -0.00001 -2.39968 D46 0.19720 -0.00000 -0.00005 0.00000 -0.00004 0.19715 D47 -2.87459 -0.00000 -0.00005 -0.00017 -0.00023 -2.87482 D48 0.28337 -0.00000 -0.00004 -0.00018 -0.00022 0.28315 D49 -0.25390 0.00000 0.00001 -0.00007 -0.00006 -0.25396 D50 2.90407 -0.00000 0.00003 -0.00008 -0.00006 2.90401 D51 2.31033 -0.00000 -0.00002 -0.00020 -0.00021 2.31012 D52 -0.81489 -0.00000 0.00000 -0.00021 -0.00021 -0.81510 D53 0.01993 0.00001 0.00004 0.00026 0.00030 0.02023 D54 3.06446 0.00000 0.00010 0.00015 0.00025 3.06471 D55 -2.55097 0.00000 -0.00001 0.00013 0.00012 -2.55085 D56 0.49357 -0.00000 0.00004 0.00002 0.00007 0.49363 D57 1.17442 -0.00000 0.00000 0.00026 0.00026 1.17468 D58 -2.06423 -0.00000 0.00006 0.00015 0.00022 -2.06402 D59 -0.23648 0.00000 -0.00003 0.00014 0.00011 -0.23637 D60 -2.57364 0.00000 -0.00001 0.00009 0.00007 -2.57357 D61 2.28103 0.00001 -0.00004 0.00001 -0.00003 2.28100 D62 -0.05613 0.00000 -0.00002 -0.00005 -0.00007 -0.05620 D63 3.12891 -0.00000 -0.00001 -0.00003 -0.00004 3.12887 D64 -0.20718 0.00000 0.00002 0.00003 0.00005 -0.20712 D65 -0.02922 -0.00000 -0.00003 -0.00002 -0.00005 -0.02927 D66 2.91787 0.00000 -0.00000 0.00005 0.00005 2.91792 D67 -2.84949 0.00000 -0.00005 0.00011 0.00006 -2.84942 D68 0.46050 0.00000 -0.00013 0.00011 -0.00002 0.46048 D69 0.48304 -0.00000 -0.00008 0.00005 -0.00003 0.48301 D70 -2.49016 -0.00000 -0.00016 0.00005 -0.00012 -2.49027 D71 -0.24996 -0.00000 0.00013 -0.00010 0.00003 -0.24992 D72 2.71210 -0.00000 0.00022 -0.00010 0.00011 2.71221 D73 2.79422 0.00000 -0.00005 -0.00005 -0.00010 2.79411 D74 -0.24740 0.00000 -0.00011 0.00006 -0.00005 -0.24745 D75 -0.05070 0.00000 -0.00020 -0.00014 -0.00034 -0.05105 D76 3.07405 -0.00000 -0.00022 -0.00013 -0.00035 3.07370 D77 1.28596 -0.00000 -0.00018 -0.00021 -0.00038 1.28558 D78 -1.87247 -0.00000 -0.00019 -0.00020 -0.00039 -1.87286 D79 -2.66841 -0.00000 -0.00017 -0.00015 -0.00032 -2.66874 D80 0.45634 -0.00000 -0.00019 -0.00015 -0.00033 0.45601 D81 0.00733 -0.00000 0.00006 -0.00010 -0.00004 0.00729 D82 3.13873 0.00000 0.00006 -0.00003 0.00003 3.13876 D83 -3.12194 -0.00000 0.00000 -0.00003 -0.00003 -3.12197 D84 0.00946 0.00000 0.00000 0.00003 0.00003 0.00949 D85 -2.95197 -0.00000 -0.00003 -0.00002 -0.00005 -2.95202 D86 0.19025 -0.00000 -0.00003 -0.00003 -0.00006 0.19018 D87 0.20024 -0.00000 -0.00003 -0.00009 -0.00012 0.20012 D88 -2.94073 -0.00000 -0.00003 -0.00010 -0.00013 -2.94086 D89 -3.13195 -0.00000 0.00000 -0.00002 -0.00001 -3.13196 D90 0.02190 -0.00000 0.00001 -0.00003 -0.00002 0.02188 D91 0.00902 -0.00000 0.00000 -0.00001 -0.00000 0.00902 D92 -3.12031 -0.00000 0.00001 -0.00002 -0.00001 -3.12032 D93 3.13394 0.00000 -0.00000 0.00002 0.00002 3.13396 D94 -0.00645 0.00000 -0.00001 0.00002 0.00001 -0.00644 D95 -0.00704 0.00000 -0.00000 0.00001 0.00001 -0.00703 D96 3.13575 0.00000 -0.00001 0.00001 0.00000 3.13575 D97 -0.00484 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12471 0.00000 -0.00001 0.00001 0.00001 3.12471 D100 -0.01066 0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00144 0.00000 -0.00000 0.00000 -0.00000 -0.00144 D102 -3.13982 -0.00000 -0.00000 -0.00001 -0.00001 -3.13984 D103 3.13394 0.00000 -0.00000 0.00001 0.00000 3.13394 D104 -0.00445 -0.00000 -0.00000 -0.00000 -0.00001 -0.00445 D105 0.00339 0.00000 0.00000 0.00000 0.00001 0.00340 D106 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D107 -3.14141 0.00000 0.00000 0.00001 0.00002 -3.14139 D108 -0.00161 0.00000 0.00000 0.00001 0.00001 -0.00160 D109 0.00091 -0.00000 -0.00000 -0.00001 -0.00001 0.00090 D110 3.14129 -0.00000 0.00001 -0.00001 -0.00000 3.14129 D111 -3.13888 -0.00000 -0.00000 -0.00000 -0.00000 -3.13889 D112 0.00150 -0.00000 0.00001 -0.00001 0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001847 0.000006 NO RMS Displacement 0.000428 0.000004 NO Predicted change in Energy=-2.031589D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727731 5.240831 7.313839 2 9 0 -1.081225 8.017661 3.887346 3 9 0 3.942797 9.708177 4.066239 4 8 0 3.113673 5.632678 4.849469 5 1 0 3.281731 5.418465 3.910094 6 7 0 5.205973 7.487059 0.927286 7 7 0 4.348876 6.049320 2.433851 8 7 0 4.957161 7.084041 3.061827 9 7 0 2.067301 7.504569 8.473895 10 7 0 -0.541328 9.411256 15.373452 11 6 0 4.522272 6.339956 1.157005 12 6 0 5.457080 7.928500 2.149100 13 6 0 4.960896 7.153659 4.513097 14 6 0 3.562711 6.916289 5.053978 15 6 0 2.450460 8.030608 4.955992 16 6 0 1.092512 7.559861 4.617774 17 6 0 0.153323 8.435913 4.211689 18 6 0 0.396071 9.854471 4.353845 19 6 0 1.685834 10.264769 4.333437 20 6 0 2.693827 9.394638 4.473009 21 6 0 3.119840 7.537667 6.307111 22 6 0 2.338554 6.871508 7.369367 23 6 0 1.067382 5.465195 8.879762 24 6 0 1.346214 6.720076 9.346180 25 6 0 0.942495 7.281784 10.649968 26 6 0 0.409953 6.470385 11.659792 27 6 0 0.024565 7.012929 12.874983 28 6 0 0.174110 8.386591 13.099007 29 6 0 0.711692 9.207083 12.101272 30 6 0 1.091479 8.653258 10.888798 31 6 0 -0.221539 8.953295 14.356843 32 1 0 4.142531 5.701227 0.372945 33 1 0 5.983185 8.833100 2.414331 34 1 0 0.856021 6.508370 4.714049 35 1 0 -0.442708 10.492358 4.627728 36 1 0 3.765998 8.309694 6.712051 37 1 0 0.509411 4.673178 9.357253 38 1 0 0.302520 5.402264 11.507447 39 1 0 -0.385462 6.377471 13.651489 40 1 0 0.828178 10.270438 12.276983 41 1 0 1.508174 9.282455 10.111600 42 1 0 5.360985 8.119576 4.807186 43 1 0 5.603743 6.363369 4.908631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228946 0.000000 3 F 5.950681 5.303833 0.000000 4 O 2.854381 4.920466 4.232091 0.000000 5 H 3.745924 5.078555 4.343158 0.978037 0.000000 6 N 7.611291 6.969386 4.047469 4.816635 4.108398 7 N 5.598065 5.955921 4.027012 2.744910 1.927711 8 N 5.648561 6.165649 2.987284 2.949673 2.510133 9 N 2.566232 5.586851 5.272647 4.211333 5.162843 10 N 9.354060 11.582929 12.167523 11.763966 12.726615 11 C 6.850119 6.455124 4.488245 4.014808 3.157149 12 C 6.914197 6.766008 3.022536 4.249041 3.759457 13 C 4.685768 6.135576 2.785995 2.416354 2.488796 14 C 3.358762 4.913267 2.985755 1.375179 1.905491 15 C 3.723525 3.689847 2.415154 2.490235 2.933974 16 C 3.612502 2.338426 3.611589 2.802286 3.143098 17 C 4.723415 1.343220 3.999991 4.126568 4.356936 18 C 5.640971 2.402893 3.561374 5.045249 5.310564 19 C 5.841619 3.592368 2.339887 4.874555 5.119841 20 C 5.124233 4.060798 1.350443 3.803990 4.058627 21 C 2.868261 4.871818 3.226435 2.398696 3.203578 22 C 1.742210 5.013285 4.640145 2.912970 3.868784 23 C 1.714210 6.004649 7.031424 4.523120 5.440875 24 C 2.542466 6.113514 6.599149 4.952449 5.915357 25 C 3.988966 7.097184 7.631166 6.409318 7.373594 26 C 4.704854 8.064031 8.979217 7.375117 8.331354 27 C 6.080085 9.110976 10.010538 8.709566 9.670609 28 C 6.765923 9.304121 9.876259 9.180410 10.144121 29 C 6.299445 8.491046 8.674842 8.434129 9.383716 30 C 4.982951 7.358326 7.469282 7.048876 7.997711 31 C 8.196704 10.546319 11.126907 10.608501 11.571624 32 H 7.363370 6.708539 5.453069 4.593748 3.651350 33 H 7.417443 7.262273 2.767263 4.940314 4.603791 34 H 3.020834 2.591200 4.492951 2.425317 2.778183 35 H 6.285264 2.660827 4.490307 6.026069 6.334890 36 H 3.732907 5.617812 2.997888 3.325831 4.055204 37 H 2.445829 6.605723 8.070576 5.293669 6.157333 38 H 4.432114 8.174411 9.336170 7.230791 8.160620 39 H 6.776677 9.925362 11.031974 9.501274 10.452883 40 H 7.123128 8.894202 8.799620 9.049876 9.978296 41 H 4.920407 6.859011 6.531081 6.602160 7.518949 42 H 5.269821 6.508345 2.254754 3.352143 3.524779 43 H 4.697721 6.961932 3.828330 2.595739 2.698455 6 7 8 9 10 6 N 0.000000 7 N 2.251987 0.000000 8 N 2.186457 1.354627 0.000000 9 N 8.173302 6.618570 6.149684 0.000000 10 N 15.666069 14.235519 13.683034 7.618681 0.000000 11 C 1.355014 1.320935 2.090726 7.805131 15.400659 12 C 1.323161 2.200117 1.340186 7.188417 14.596676 13 C 3.609607 2.432571 1.452944 4.917718 12.382186 14 C 4.478356 2.869627 2.437478 3.778644 11.382422 15 C 4.911086 3.727020 3.281372 3.577592 10.926136 16 C 5.526804 4.201804 4.193195 3.977806 11.035475 17 C 6.100565 5.143850 5.121192 4.764149 11.225809 18 C 6.362476 5.812935 5.490732 5.028902 11.068283 19 C 5.631067 5.335750 4.736624 4.990753 11.294719 20 C 4.745723 4.253058 3.528877 4.469003 11.370407 21 C 5.770358 4.327569 3.756780 2.409125 9.955552 22 C 7.078235 5.392283 5.045511 1.301662 8.877467 23 C 9.190089 7.256664 7.183273 2.307296 7.767069 24 C 9.293211 7.566121 7.257031 1.377054 6.865368 25 C 10.618377 8.979253 8.586998 2.459699 5.389590 26 C 11.799242 10.040438 9.745700 3.737149 4.831659 27 C 13.031471 11.342197 10.983332 4.876890 3.509210 28 C 13.201499 11.689185 11.194605 5.074820 2.595167 29 C 12.166142 10.800908 10.209940 4.230141 3.509830 30 C 10.840701 9.427473 8.869465 2.846660 4.832468 31 C 14.558871 13.095018 12.565446 6.476625 1.159952 32 H 2.151139 2.100257 3.131435 8.554765 16.146766 33 H 2.151090 3.228123 2.128657 7.336038 14.520412 34 H 5.849742 4.196435 4.458765 4.073825 11.135628 35 H 7.391392 6.892964 6.574744 5.479054 10.800421 36 H 6.017787 4.873606 4.030537 2.576410 9.735829 37 H 10.051864 8.035469 8.076332 3.350241 7.729688 38 H 11.846097 9.955994 9.788899 4.091036 5.632947 39 H 13.942764 12.180191 11.882079 5.838997 3.491892 40 H 12.479099 11.273881 10.588707 4.863017 3.493116 41 H 10.062246 8.801738 8.150328 2.481045 5.648374 42 H 3.934174 3.308027 2.069222 4.967026 12.171759 43 H 4.155961 2.792465 2.085215 5.149744 12.512553 11 12 13 14 15 11 C 0.000000 12 C 2.093224 0.000000 13 C 3.481071 2.536742 0.000000 14 C 4.054543 3.612689 1.517833 0.000000 15 C 4.645752 4.114466 2.695827 1.577470 0.000000 16 C 5.022782 5.027891 3.891060 2.589661 1.476488 17 C 5.728162 5.713281 4.984755 3.826570 2.448489 18 C 6.292625 5.846714 5.306352 4.376152 2.812395 19 C 5.791309 4.944874 4.520765 3.905659 2.442070 20 C 4.865200 3.896881 3.187977 2.689740 1.467337 21 C 5.470367 4.785864 2.599122 1.467170 1.586375 22 C 6.606407 6.172003 3.887746 2.619464 2.679630 23 C 8.505436 8.404709 6.089181 4.792595 4.887763 24 C 8.791724 8.376005 6.050835 4.834703 4.712813 25 C 10.189121 9.646993 7.336563 6.189849 5.937682 26 C 11.279925 10.865213 8.500188 7.333177 7.179060 27 C 12.569537 12.057986 9.711246 8.584633 8.344522 28 C 12.872708 12.166350 9.907133 8.852507 8.462693 29 C 11.938086 11.099513 8.936033 7.939798 7.447311 30 C 10.574946 9.796227 7.607282 6.570324 6.118227 31 C 14.267760 13.502810 11.269234 10.247596 9.816666 32 H 1.080245 3.137437 4.463198 4.870794 5.412341 33 H 3.151333 1.079554 2.875833 4.062093 4.425402 34 H 5.111000 5.455774 4.160142 2.758282 2.217652 35 H 7.344344 6.893798 6.352872 5.386403 3.812924 36 H 5.942251 4.881146 2.756736 2.175341 2.211848 37 H 9.280370 9.329202 7.030957 5.733443 5.866098 38 H 11.216827 10.978616 8.584217 7.387041 7.378577 39 H 13.423837 12.994073 10.615848 9.476053 9.294460 40 H 12.359163 11.379166 9.331216 8.420201 7.825953 41 H 9.895851 8.990465 6.913487 5.949740 5.388443 42 H 4.146601 2.666676 1.086073 2.177750 2.915684 43 H 3.904462 3.175871 1.092821 2.119589 3.567229 16 17 18 19 20 16 C 0.000000 17 C 1.347015 0.000000 18 C 2.412451 1.446182 0.000000 19 C 2.783775 2.389169 1.353606 0.000000 20 C 2.439584 2.727930 2.346343 1.338902 0.000000 21 C 2.639017 3.741373 4.074524 3.659078 2.644572 22 C 3.098018 4.146508 4.665263 4.599689 3.857628 23 C 4.748979 5.608171 6.340373 6.639840 6.124159 24 C 4.809098 5.543472 5.970813 6.148803 5.719890 25 C 6.040464 6.588342 6.823376 7.024908 6.759153 26 C 7.158412 7.707361 8.051652 8.348695 8.088089 27 C 8.343928 8.780326 8.990114 9.289364 9.131849 28 C 8.570779 8.887479 8.870275 9.091099 9.042841 29 C 7.672099 7.946824 7.780832 7.899805 7.883808 30 C 6.365631 6.746196 6.680727 6.776650 6.654285 31 C 9.925616 10.165252 10.062481 10.287211 10.314277 32 H 5.547586 6.174807 6.865345 6.522789 5.705309 33 H 5.513164 6.113555 6.001730 4.919337 3.920888 34 H 1.082050 2.112244 3.396718 3.865746 3.430186 35 H 3.310066 2.181125 1.088789 2.160808 3.326676 36 H 3.477897 4.395357 4.393617 3.715805 2.709237 37 H 5.579929 6.384497 7.203661 7.608456 7.135804 38 H 7.262706 7.902744 8.426441 8.776328 8.434495 39 H 9.229868 9.676637 9.957234 10.306671 10.140504 40 H 8.128996 8.298788 7.945807 7.989714 8.071535 41 H 5.772541 6.112382 5.892004 5.863760 5.762992 42 H 4.309178 5.251137 5.278802 4.281709 2.975095 43 H 4.676259 5.872670 6.294079 5.558938 4.224449 21 22 23 24 25 21 C 0.000000 22 C 1.477350 0.000000 23 C 3.889249 2.423817 0.000000 24 C 3.612498 2.217083 1.367487 0.000000 25 C 4.864845 3.588823 2.539532 1.475930 0.000000 26 C 6.093748 4.721032 3.028397 2.508332 1.400611 27 C 7.279630 5.973805 4.409619 3.779546 2.421893 28 C 7.451700 6.309442 5.209080 4.270223 2.794423 29 C 6.492952 5.522003 4.950391 3.765416 2.422051 30 C 5.133288 4.137175 3.768362 2.486312 1.400063 31 C 8.829892 7.727401 6.620164 5.705424 4.229639 32 H 6.295454 7.319414 9.048657 9.453908 10.879136 33 H 5.003062 6.456281 8.792594 8.603307 9.779615 34 H 2.953333 3.062758 4.299541 4.662804 5.986717 35 H 4.923645 5.325651 6.755186 6.300329 6.963760 36 H 1.085137 2.130268 4.480254 3.914189 4.953379 37 H 4.931835 3.482830 1.080101 2.211369 2.943382 38 H 6.288141 4.840228 2.737462 2.738065 2.162736 39 H 8.220285 6.865085 5.070738 4.653146 3.404464 40 H 6.954072 6.157812 5.889711 4.632822 3.404747 41 H 4.485074 3.744601 4.035245 2.679157 2.147678 42 H 2.758827 4.154220 6.485881 6.219281 7.373131 43 H 3.082936 4.120060 6.095505 6.160003 7.452092 26 27 28 29 30 26 C 0.000000 27 C 1.385484 0.000000 28 C 2.408071 1.399820 0.000000 29 C 2.788453 2.425919 1.399170 0.000000 30 C 2.413264 2.788174 2.407841 1.386021 0.000000 31 C 3.719907 2.453874 1.435216 2.454165 3.720400 32 H 11.912878 13.227968 13.598242 12.712802 11.340483 33 H 11.050877 12.175525 12.169923 11.034733 9.786609 34 H 6.960156 8.218682 8.619758 7.866063 6.540910 35 H 8.145749 8.963369 8.750845 7.670622 6.703508 36 H 6.255097 7.325411 7.328081 6.259217 4.971549 37 H 2.922589 4.252521 5.282289 5.303476 4.304122 38 H 1.084266 2.131116 3.384635 3.872557 3.402079 39 H 2.146666 1.083925 2.157527 3.407878 3.872083 40 H 3.872498 3.408044 2.156945 1.084051 2.147477 41 H 3.392746 3.871450 3.392182 2.144495 1.083310 42 H 8.613406 9.736087 9.784133 8.717929 7.449799 43 H 8.518514 9.747405 10.032776 9.151664 7.833678 31 32 33 34 35 31 C 0.000000 32 H 15.005680 0.000000 33 H 13.458701 4.167001 0.000000 34 H 10.006112 5.504345 6.081191 0.000000 35 H 9.852579 7.879247 6.996025 4.191219 0.000000 36 H 8.646243 6.865139 4.864182 3.962921 5.178960 37 H 6.621902 9.745473 9.770943 5.004739 7.558955 38 H 4.582959 11.781858 11.257235 6.905077 8.590399 39 H 2.675681 14.045631 13.147757 9.024204 9.917855 40 H 2.676301 13.174549 11.221049 8.447006 7.757287 41 H 4.595904 10.705440 8.914909 6.103639 5.944969 42 H 11.093043 5.195722 2.573325 4.785328 6.272571 43 H 11.397821 4.811031 3.530592 4.753920 7.327143 36 37 38 39 40 36 H 0.000000 37 H 5.552180 0.000000 38 H 6.591255 2.279847 0.000000 39 H 8.314079 4.705940 2.453826 0.000000 40 H 6.591189 6.321056 4.956573 4.303183 0.000000 41 H 4.195351 4.776191 4.296262 4.955361 2.475356 42 H 2.491715 7.491231 8.824135 10.690103 8.998357 43 H 3.227663 6.971313 8.518865 10.597563 9.610610 41 42 43 41 H 0.000000 42 H 6.658323 0.000000 43 H 7.236411 1.775805 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258825 0.0643726 0.0619618 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8880167880 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8538684279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000532 0.000248 -0.000168 Rot= 1.000000 -0.000005 -0.000004 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2469. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1270 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2469. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3296 2691. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461791 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000011319 0.000006427 2 9 0.000001354 -0.000003452 0.000001166 3 9 0.000000378 -0.000001007 0.000001634 4 8 0.000000784 -0.000015614 -0.000019400 5 1 -0.000001226 0.000003934 0.000016229 6 7 0.000014074 0.000016985 -0.000022520 7 7 0.000010034 -0.000010584 0.000009088 8 7 -0.000011640 0.000005280 -0.000019080 9 7 0.000002898 0.000004259 0.000006050 10 7 -0.000009150 0.000004925 0.000005177 11 6 -0.000009654 0.000006407 0.000026322 12 6 0.000000014 -0.000007495 0.000003450 13 6 0.000001909 0.000002718 -0.000003334 14 6 -0.000006683 0.000022608 0.000005116 15 6 0.000006703 -0.000010319 -0.000022560 16 6 0.000001862 0.000011868 0.000003058 17 6 -0.000006705 -0.000005352 -0.000003358 18 6 -0.000007618 -0.000003176 0.000003304 19 6 0.000007817 0.000014294 -0.000008255 20 6 -0.000006924 -0.000010575 0.000010148 21 6 0.000005964 -0.000006167 0.000018802 22 6 -0.000000214 0.000006279 -0.000007219 23 6 -0.000000485 0.000000480 -0.000007478 24 6 0.000002813 -0.000002911 0.000002472 25 6 0.000000731 0.000002680 -0.000001391 26 6 0.000002002 -0.000008052 -0.000004395 27 6 -0.000004621 -0.000000156 0.000011672 28 6 -0.000004718 -0.000002618 -0.000006176 29 6 -0.000001284 0.000010702 0.000003497 30 6 0.000001088 -0.000006135 -0.000001218 31 6 0.000013612 -0.000012990 -0.000004054 32 1 0.000001792 0.000003206 0.000002733 33 1 -0.000002210 -0.000000159 0.000002419 34 1 0.000002205 -0.000000347 -0.000001971 35 1 -0.000000041 -0.000003255 0.000002185 36 1 -0.000003767 0.000001014 -0.000003651 37 1 0.000002832 0.000000512 -0.000002931 38 1 0.000000350 0.000002646 0.000001958 39 1 0.000001727 -0.000001467 -0.000003396 40 1 -0.000001462 -0.000004025 -0.000001650 41 1 -0.000002105 0.000000261 0.000001661 42 1 -0.000000219 0.000000874 0.000000702 43 1 -0.000002685 0.000005244 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026322 RMS 0.000007792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019608 RMS 0.000004225 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.61D-08 DEPred=-2.03D-08 R= 7.93D-01 Trust test= 7.93D-01 RLast= 1.80D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00249 0.00939 0.01068 0.01101 Eigenvalues --- 0.01217 0.01447 0.01515 0.01667 0.01788 Eigenvalues --- 0.01817 0.01845 0.01908 0.02038 0.02058 Eigenvalues --- 0.02099 0.02127 0.02157 0.02159 0.02186 Eigenvalues --- 0.02187 0.02207 0.02213 0.02216 0.02256 Eigenvalues --- 0.02285 0.02369 0.02422 0.02472 0.02508 Eigenvalues --- 0.02545 0.02633 0.03006 0.03189 0.03930 Eigenvalues --- 0.04690 0.05289 0.05530 0.06011 0.06864 Eigenvalues --- 0.07706 0.08521 0.09188 0.09808 0.12094 Eigenvalues --- 0.12962 0.15440 0.15869 0.15966 0.15970 Eigenvalues --- 0.16000 0.16001 0.16006 0.16015 0.16076 Eigenvalues --- 0.16604 0.17165 0.18019 0.20285 0.20974 Eigenvalues --- 0.22004 0.22533 0.22740 0.22964 0.23416 Eigenvalues --- 0.23823 0.23983 0.24190 0.24644 0.24902 Eigenvalues --- 0.24989 0.25002 0.25321 0.25845 0.26565 Eigenvalues --- 0.28594 0.30093 0.30749 0.31080 0.32686 Eigenvalues --- 0.33189 0.33646 0.34391 0.34928 0.35033 Eigenvalues --- 0.35084 0.35107 0.35239 0.35351 0.35398 Eigenvalues --- 0.35427 0.35432 0.35582 0.35715 0.35750 Eigenvalues --- 0.35932 0.35982 0.36666 0.39735 0.40280 Eigenvalues --- 0.41947 0.42557 0.45026 0.45856 0.46394 Eigenvalues --- 0.46643 0.47686 0.47950 0.48831 0.49691 Eigenvalues --- 0.50191 0.50937 0.51215 0.52284 0.54123 Eigenvalues --- 0.55436 0.55713 0.57409 0.57843 0.60236 Eigenvalues --- 0.63956 0.67683 1.28567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.10370629D-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: 1.22073 -0.18188 -0.03885 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018430 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 0.00001 -0.00000 0.00002 0.00002 3.29232 R2 3.23939 -0.00001 0.00000 -0.00001 -0.00001 3.23937 R3 2.53832 -0.00000 -0.00001 -0.00000 -0.00001 2.53831 R4 2.55197 0.00000 0.00001 0.00000 0.00001 2.55198 R5 1.84822 -0.00002 0.00000 -0.00002 -0.00002 1.84820 R6 2.59871 0.00001 -0.00001 0.00002 0.00002 2.59873 R7 2.56060 0.00001 -0.00000 0.00002 0.00002 2.56063 R8 2.50041 0.00000 -0.00001 0.00001 -0.00000 2.50041 R9 2.55987 -0.00001 0.00001 -0.00001 -0.00001 2.55987 R10 2.49621 -0.00001 -0.00000 -0.00001 -0.00001 2.49619 R11 2.53259 -0.00000 0.00001 -0.00001 -0.00000 2.53258 R12 2.74567 -0.00000 -0.00000 -0.00000 -0.00001 2.74566 R13 2.45979 0.00001 0.00000 0.00001 0.00001 2.45979 R14 2.60225 0.00000 0.00000 0.00001 0.00001 2.60226 R15 2.19199 0.00001 0.00000 0.00000 0.00001 2.19200 R16 2.04137 -0.00000 -0.00000 -0.00001 -0.00001 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86829 -0.00000 0.00001 -0.00000 0.00001 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06513 -0.00000 -0.00000 -0.00001 -0.00001 2.06512 R21 2.98099 -0.00001 -0.00000 -0.00007 -0.00007 2.98092 R22 2.77255 0.00000 -0.00001 0.00000 -0.00001 2.77254 R23 2.79016 -0.00001 -0.00000 -0.00000 -0.00000 2.79015 R24 2.77286 -0.00001 -0.00001 -0.00000 -0.00002 2.77285 R25 2.99781 0.00001 0.00002 0.00005 0.00007 2.99788 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00001 0.00002 2.73290 R29 2.55794 0.00001 0.00000 0.00000 0.00001 2.55795 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53016 0.00001 0.00000 0.00000 0.00000 2.53016 R32 2.79179 -0.00000 0.00000 -0.00001 -0.00001 2.79178 R33 2.05061 -0.00000 -0.00000 -0.00001 -0.00001 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04110 -0.00000 -0.00000 -0.00000 -0.00001 2.04109 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64677 0.00000 0.00000 0.00000 0.00001 2.64678 R38 2.64574 -0.00000 0.00001 0.00000 0.00001 2.64574 R39 2.61819 0.00000 -0.00000 0.00001 0.00000 2.61819 R40 2.04897 -0.00000 -0.00000 -0.00001 -0.00001 2.04896 R41 2.64528 -0.00000 0.00001 -0.00000 0.00000 2.64528 R42 2.04832 -0.00000 -0.00000 -0.00001 -0.00001 2.04832 R43 2.64405 0.00000 0.00000 0.00000 0.00001 2.64405 R44 2.71216 -0.00000 -0.00001 -0.00000 -0.00001 2.71215 R45 2.61920 0.00000 -0.00001 0.00000 -0.00000 2.61920 R46 2.04856 -0.00000 0.00000 -0.00001 -0.00001 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55423 -0.00000 0.00001 -0.00000 0.00001 1.55424 A2 1.86624 0.00000 0.00000 -0.00000 0.00000 1.86624 A3 1.79430 -0.00002 0.00001 -0.00003 -0.00002 1.79427 A4 1.79374 -0.00001 0.00000 -0.00003 -0.00003 1.79371 A5 1.91037 0.00001 -0.00000 0.00002 0.00002 1.91039 A6 2.09532 -0.00001 -0.00001 -0.00002 -0.00003 2.09529 A7 2.27721 0.00000 0.00001 -0.00000 0.00001 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94933 A9 2.00025 0.00002 -0.00001 0.00003 0.00003 2.00027 A10 2.15901 -0.00001 0.00001 -0.00002 -0.00001 2.15901 A11 2.12392 -0.00001 -0.00000 -0.00002 -0.00002 2.12390 A12 1.92609 0.00000 -0.00001 0.00000 -0.00000 1.92609 A13 2.21294 0.00000 0.00001 0.00001 0.00002 2.21296 A14 2.14415 -0.00001 -0.00000 -0.00002 -0.00002 2.14413 A15 1.92419 -0.00000 -0.00001 -0.00001 -0.00002 1.92417 A16 1.89023 0.00000 0.00001 0.00001 0.00002 1.89025 A17 1.90539 0.00000 0.00000 0.00000 0.00001 1.90539 A18 1.96269 0.00000 0.00000 0.00000 0.00000 1.96269 A19 1.87528 0.00000 -0.00001 -0.00000 -0.00001 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 0.00000 1.90546 A21 1.97553 0.00000 0.00001 -0.00000 0.00001 1.97553 A22 2.00412 0.00000 -0.00001 0.00001 0.00001 2.00413 A23 2.00841 0.00000 0.00000 -0.00001 -0.00001 2.00840 A24 2.11402 -0.00001 -0.00001 -0.00001 -0.00002 2.11400 A25 2.11319 -0.00000 -0.00001 -0.00001 -0.00002 2.11318 A26 2.02360 0.00000 0.00001 0.00004 0.00005 2.02365 A27 2.16538 -0.00000 0.00001 0.00001 0.00002 2.16540 A28 1.95360 -0.00000 0.00000 -0.00001 -0.00001 1.95359 A29 2.07614 0.00000 -0.00001 -0.00001 -0.00002 2.07612 A30 2.09349 -0.00000 -0.00001 -0.00002 -0.00004 2.09345 A31 2.09782 0.00000 -0.00001 0.00002 0.00001 2.09783 A32 2.08341 -0.00000 -0.00000 -0.00002 -0.00002 2.08339 A33 2.10184 -0.00000 0.00001 -0.00000 0.00001 2.10185 A34 2.10727 -0.00000 0.00001 0.00000 0.00001 2.10729 A35 2.07538 0.00000 -0.00001 0.00002 0.00001 2.07539 A36 2.08435 -0.00000 0.00000 -0.00002 -0.00002 2.08433 A37 2.04405 0.00000 0.00000 -0.00001 -0.00001 2.04404 A38 2.06019 -0.00000 -0.00001 0.00000 -0.00001 2.06019 A39 2.16548 -0.00000 0.00001 0.00000 0.00001 2.16550 A40 2.11622 -0.00001 -0.00001 0.00000 -0.00001 2.11621 A41 2.05824 -0.00001 -0.00000 -0.00001 -0.00001 2.05823 A42 2.11063 0.00000 -0.00000 0.00000 -0.00000 2.11063 A43 2.11015 0.00001 0.00000 0.00000 0.00001 2.11015 A44 2.19296 0.00000 -0.00001 0.00000 -0.00000 2.19296 A45 2.02673 -0.00000 0.00001 0.00000 0.00001 2.02674 A46 2.12865 0.00001 0.00000 0.00001 0.00001 2.12866 A47 1.92625 -0.00000 0.00001 -0.00001 -0.00000 1.92625 A48 1.94700 -0.00000 -0.00001 0.00001 0.00001 1.94701 A49 1.99237 0.00000 -0.00000 -0.00000 -0.00001 1.99236 A50 2.19511 -0.00000 0.00000 -0.00000 -0.00000 2.19511 A51 2.09559 -0.00000 0.00000 0.00000 0.00001 2.09560 A52 1.93171 0.00000 -0.00001 0.00001 -0.00000 1.93171 A53 2.10234 -0.00000 0.00001 -0.00001 0.00000 2.10234 A54 2.24907 -0.00000 -0.00000 0.00000 -0.00000 2.24907 A55 1.99709 -0.00000 0.00000 0.00000 0.00000 1.99709 A56 2.07829 -0.00000 0.00000 0.00000 0.00000 2.07829 A57 2.20777 0.00000 -0.00001 -0.00000 -0.00001 2.20776 A58 2.11815 0.00000 -0.00000 -0.00000 -0.00001 2.11814 A59 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07711 -0.00000 0.00000 0.00000 0.00000 2.07712 A61 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A62 2.10257 0.00000 0.00000 0.00001 0.00001 2.10258 A63 2.07309 -0.00000 0.00000 -0.00001 -0.00001 2.07308 A64 2.08854 -0.00000 -0.00000 -0.00001 -0.00001 2.08854 A65 2.09900 -0.00000 0.00000 -0.00001 -0.00001 2.09899 A66 2.09563 0.00000 0.00000 0.00001 0.00001 2.09564 A67 2.09715 0.00000 0.00000 0.00001 0.00002 2.09716 A68 2.09242 -0.00000 -0.00000 -0.00001 -0.00001 2.09241 A69 2.09362 -0.00000 -0.00000 -0.00001 -0.00001 2.09361 A70 2.08836 -0.00000 -0.00000 -0.00001 -0.00001 2.08835 A71 2.09546 0.00000 0.00000 0.00001 0.00001 2.09547 A72 2.09937 0.00000 0.00000 -0.00000 -0.00000 2.09937 A73 2.10771 0.00000 -0.00000 0.00001 0.00000 2.10772 A74 2.08002 0.00000 0.00000 0.00001 0.00001 2.08003 A75 2.09545 -0.00000 0.00000 -0.00001 -0.00001 2.09544 A76 3.14154 0.00001 -0.00001 0.00003 0.00002 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0.00000 0.00006 0.00009 0.00016 3.06487 D55 -2.55085 -0.00000 0.00003 0.00004 0.00006 -2.55079 D56 0.49363 -0.00000 0.00002 0.00001 0.00003 0.49367 D57 1.17468 -0.00000 0.00006 0.00011 0.00018 1.17486 D58 -2.06402 -0.00000 0.00005 0.00009 0.00014 -2.06387 D59 -0.23637 0.00000 0.00002 0.00008 0.00010 -0.23627 D60 -2.57357 0.00000 0.00002 0.00006 0.00008 -2.57349 D61 2.28100 0.00000 -0.00001 -0.00001 -0.00002 2.28098 D62 -0.05620 -0.00000 -0.00002 -0.00002 -0.00004 -0.05624 D63 3.12887 0.00000 -0.00001 0.00001 -0.00000 3.12887 D64 -0.20712 0.00000 0.00001 0.00001 0.00002 -0.20710 D65 -0.02927 0.00000 -0.00001 0.00002 0.00001 -0.02926 D66 2.91792 0.00000 0.00001 0.00002 0.00003 2.91795 D67 -2.84942 -0.00000 0.00001 0.00005 0.00006 -2.84937 D68 0.46048 0.00000 -0.00001 0.00006 0.00004 0.46052 D69 0.48301 0.00000 -0.00001 0.00005 0.00003 0.48304 D70 -2.49027 0.00000 -0.00004 0.00006 0.00002 -2.49025 D71 -0.24992 -0.00000 0.00001 -0.00008 -0.00006 -0.24999 D72 2.71221 -0.00000 0.00004 -0.00009 -0.00005 2.71216 D73 2.79411 0.00000 -0.00003 0.00002 -0.00001 2.79410 D74 -0.24745 0.00000 -0.00002 0.00004 0.00002 -0.24742 D75 -0.05105 0.00000 -0.00009 -0.00002 -0.00011 -0.05115 D76 3.07370 -0.00000 -0.00009 -0.00007 -0.00016 3.07353 D77 1.28558 -0.00000 -0.00010 -0.00006 -0.00016 1.28542 D78 -1.87286 -0.00000 -0.00010 -0.00011 -0.00021 -1.87308 D79 -2.66874 -0.00000 -0.00008 -0.00005 -0.00014 -2.66888 D80 0.45601 -0.00000 -0.00009 -0.00011 -0.00020 0.45581 D81 0.00729 0.00000 -0.00000 0.00007 0.00007 0.00735 D82 3.13876 0.00000 0.00001 0.00005 0.00006 3.13882 D83 -3.12197 0.00000 -0.00001 0.00001 0.00000 -3.12197 D84 0.00949 -0.00000 0.00001 -0.00001 -0.00000 0.00949 D85 -2.95202 -0.00000 -0.00001 -0.00006 -0.00008 -2.95210 D86 0.19018 -0.00000 -0.00002 -0.00007 -0.00008 0.19010 D87 0.20012 -0.00000 -0.00003 -0.00004 -0.00007 0.20005 D88 -2.94086 -0.00000 -0.00003 -0.00005 -0.00008 -2.94094 D89 -3.13196 -0.00000 -0.00000 -0.00001 -0.00002 -3.13198 D90 0.02188 -0.00000 -0.00000 -0.00002 -0.00002 0.02186 D91 0.00902 -0.00000 -0.00000 -0.00001 -0.00001 0.00901 D92 -3.12032 -0.00000 -0.00000 -0.00001 -0.00002 -3.12034 D93 3.13396 0.00000 0.00000 0.00001 0.00002 3.13398 D94 -0.00644 0.00000 0.00000 0.00002 0.00002 -0.00642 D95 -0.00703 0.00000 0.00000 0.00001 0.00001 -0.00702 D96 3.13575 0.00000 -0.00000 0.00001 0.00001 3.13576 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D98 -3.14021 0.00000 -0.00000 0.00000 0.00000 -3.14021 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 -0.00000 0.00001 0.00001 -0.01065 D101 -0.00144 0.00000 -0.00000 0.00002 0.00001 -0.00143 D102 -3.13984 0.00000 -0.00000 0.00003 0.00002 -3.13982 D103 3.13394 0.00000 0.00000 0.00001 0.00001 3.13395 D104 -0.00445 0.00000 -0.00000 0.00002 0.00002 -0.00443 D105 0.00340 -0.00000 0.00000 -0.00002 -0.00001 0.00338 D106 -3.14000 -0.00000 0.00000 -0.00001 -0.00001 -3.14000 D107 -3.14139 -0.00000 0.00000 -0.00003 -0.00002 -3.14142 D108 -0.00160 -0.00000 0.00000 -0.00002 -0.00001 -0.00162 D109 0.00090 0.00000 -0.00000 0.00001 0.00000 0.00090 D110 3.14129 0.00000 0.00000 -0.00000 0.00000 3.14129 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00001 -3.13889 D112 0.00150 -0.00000 0.00000 -0.00001 -0.00001 0.00149 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000866 0.000006 NO RMS Displacement 0.000184 0.000004 NO Predicted change in Energy=-9.072689D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727547 5.240960 7.313747 2 9 0 -1.081295 8.017569 3.887263 3 9 0 3.942682 9.708167 4.065994 4 8 0 3.113735 5.632702 4.849527 5 1 0 3.281931 5.418410 3.910208 6 7 0 5.206021 7.486975 0.927336 7 7 0 4.349114 6.049197 2.434008 8 7 0 4.957220 7.084072 3.061898 9 7 0 2.067260 7.504642 8.473881 10 7 0 -0.541265 9.411147 15.373528 11 6 0 4.522455 6.339798 1.157153 12 6 0 5.457074 7.928516 2.149124 13 6 0 4.960892 7.153790 4.513160 14 6 0 3.562688 6.916362 5.053978 15 6 0 2.450415 8.030593 4.955834 16 6 0 1.092478 7.559818 4.617623 17 6 0 0.153241 8.435845 4.211598 18 6 0 0.395966 9.854411 4.353795 19 6 0 1.685722 10.264738 4.333310 20 6 0 2.693734 9.394620 4.472846 21 6 0 3.119740 7.537770 6.307065 22 6 0 2.338435 6.871621 7.369308 23 6 0 1.067173 5.465322 8.879653 24 6 0 1.346127 6.720152 9.346139 25 6 0 0.942482 7.281811 10.649972 26 6 0 0.409813 6.470399 11.659722 27 6 0 0.024513 7.012893 12.874964 28 6 0 0.174284 8.386513 13.099106 29 6 0 0.711982 9.207025 12.101445 30 6 0 1.091676 8.653245 10.888924 31 6 0 -0.221246 8.953157 14.357001 32 1 0 4.142796 5.700962 0.373143 33 1 0 5.983065 8.833189 2.414324 34 1 0 0.856044 6.508310 4.713850 35 1 0 -0.442815 10.492261 4.627752 36 1 0 3.765825 8.309856 6.711994 37 1 0 0.509147 4.673328 9.357111 38 1 0 0.302200 5.402315 11.507284 39 1 0 -0.385612 6.377424 13.651406 40 1 0 0.828636 10.270344 12.277247 41 1 0 1.508458 9.282455 10.111786 42 1 0 5.360906 8.119746 4.807214 43 1 0 5.603758 6.363566 4.908778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228762 0.000000 3 F 5.950685 5.303810 0.000000 4 O 2.854358 4.920551 4.232078 0.000000 5 H 3.745888 5.078769 4.343141 0.978025 0.000000 6 N 7.611216 6.969436 4.047332 4.816593 4.108358 7 N 5.598010 5.956155 4.026987 2.744880 1.927677 8 N 5.648546 6.165736 2.987201 2.949665 2.510110 9 N 2.566237 5.586910 5.272779 4.211319 5.162839 10 N 9.354038 11.583091 12.167757 11.763939 12.726605 11 C 6.850008 6.455263 4.488140 4.014736 3.157082 12 C 6.914164 6.766042 3.022405 4.249021 3.759428 13 C 4.685800 6.135625 2.785956 2.416369 2.488776 14 C 3.358761 4.913294 2.985746 1.375187 1.905490 15 C 3.723486 3.689850 2.415145 2.490216 2.933982 16 C 3.612409 2.338429 3.611559 2.802326 3.143209 17 C 4.723247 1.343215 3.999983 4.126632 4.357114 18 C 5.640776 2.402902 3.561378 5.045280 5.310712 19 C 5.841498 3.592368 2.339893 4.874572 5.119940 20 C 5.124171 4.060791 1.350448 3.803987 4.058667 21 C 2.868265 4.871791 3.226493 2.398695 3.203579 22 C 1.742219 5.013221 4.640203 2.912955 3.868770 23 C 1.714203 6.004485 7.031472 4.523091 5.440840 24 C 2.542460 6.113509 6.599262 4.952424 5.915337 25 C 3.988959 7.097271 7.631328 6.409295 7.373582 26 C 4.704832 8.064010 8.979366 7.375072 8.331310 27 C 6.080066 9.111035 10.010719 8.709527 9.670574 28 C 6.765907 9.304335 9.876472 9.180381 10.144109 29 C 6.299452 8.491375 8.675082 8.434128 9.383742 30 C 4.982962 7.358610 7.469502 7.048880 7.997740 31 C 8.196683 10.546584 11.127136 10.608467 11.571611 32 H 7.363221 6.708713 5.452970 4.593652 3.651267 33 H 7.417405 7.262229 2.767086 4.940282 4.603750 34 H 3.020788 2.591214 4.492899 2.425339 2.778246 35 H 6.284999 2.660842 4.490318 6.026072 6.335027 36 H 3.732936 5.617750 2.997977 3.325832 4.055197 37 H 2.445821 6.605505 8.070606 5.293637 6.157291 38 H 4.432087 8.174249 9.336287 7.230735 8.160553 39 H 6.776644 9.925349 11.032139 9.501216 10.452823 40 H 7.123136 8.894643 8.799886 9.049885 9.978340 41 H 4.920437 6.859405 6.531330 6.602195 7.519017 42 H 5.269859 6.508356 2.254739 3.352157 3.524766 43 H 4.697779 6.961979 3.828291 2.595744 2.698396 6 7 8 9 10 6 N 0.000000 7 N 2.252011 0.000000 8 N 2.186456 1.354624 0.000000 9 N 8.173278 6.618554 6.149659 0.000000 10 N 15.666084 14.235509 13.683013 7.618680 0.000000 11 C 1.355025 1.320929 2.090698 7.805085 15.400642 12 C 1.323160 2.200131 1.340186 7.188398 14.596682 13 C 3.609603 2.432545 1.452940 4.917674 12.382123 14 C 4.478316 2.869614 2.437463 3.778640 11.382421 15 C 4.910975 3.727009 3.281305 3.577721 10.926318 16 C 5.526731 4.201884 4.193190 3.977935 11.035670 17 C 6.100599 5.144052 5.121261 4.764207 11.225962 18 C 6.362547 5.813142 5.490794 5.028891 11.068396 19 C 5.631086 5.335897 4.736647 4.990794 11.294888 20 C 4.745665 4.253116 3.528849 4.469091 11.370592 21 C 5.770324 4.327561 3.756765 2.409129 9.955563 22 C 7.078185 5.392254 5.045488 1.301665 8.877466 23 C 9.190021 7.256610 7.183251 2.307304 7.767047 24 C 9.293171 7.566087 7.257004 1.377059 6.865357 25 C 10.618357 8.979229 8.586972 2.459705 5.389578 26 C 11.799201 10.040384 9.745670 3.737161 4.831656 27 C 13.031446 11.342154 10.983302 4.876901 3.509209 28 C 13.201497 11.689165 11.194569 5.074816 2.595165 29 C 12.166169 10.800924 10.209916 4.230143 3.509817 30 C 10.840722 9.427491 8.869445 2.846662 4.832451 31 C 14.558874 13.094997 12.565402 6.476616 1.159954 32 H 2.151143 2.100237 3.131402 8.554710 16.146747 33 H 2.151099 3.228126 2.128643 7.335993 14.520395 34 H 5.849596 4.196428 4.458710 4.074010 11.135873 35 H 7.391493 6.893179 6.574803 5.478965 10.800473 36 H 6.017771 4.873600 4.030530 2.576381 9.735812 37 H 10.051783 8.035404 8.076307 3.350246 7.729655 38 H 11.846036 9.955918 9.788874 4.091057 5.632940 39 H 13.942719 12.180123 11.882040 5.839004 3.491906 40 H 12.479147 11.273917 10.588682 4.863012 3.493108 41 H 10.062298 8.801793 8.150323 2.481050 5.648350 42 H 3.934189 3.308022 2.069230 4.966981 12.171702 43 H 4.155974 2.792391 2.085211 5.149644 12.512396 11 12 13 14 15 11 C 0.000000 12 C 2.093214 0.000000 13 C 3.481034 2.536743 0.000000 14 C 4.054482 3.612662 1.517837 0.000000 15 C 4.645656 4.114369 2.695781 1.577433 0.000000 16 C 5.022753 5.027835 3.891067 2.589667 1.476486 17 C 5.728270 5.713302 4.984788 3.826586 2.448495 18 C 6.292769 5.846748 5.306346 4.376131 2.812388 19 C 5.791389 4.944866 4.520739 3.905635 2.442068 20 C 4.865180 3.896818 3.187939 2.689714 1.467328 21 C 5.470315 4.785842 2.599111 1.467167 1.586410 22 C 6.606334 6.171974 3.887735 2.619456 2.679666 23 C 8.505333 8.404676 6.089190 4.792589 4.887774 24 C 8.791656 8.375981 6.050806 4.834696 4.712906 25 C 10.189073 9.646978 7.336516 6.189845 5.937823 26 C 11.279843 10.865194 8.500159 7.333169 7.179163 27 C 12.569472 12.057973 9.711202 8.584627 8.344659 28 C 12.872679 12.166336 9.907052 8.852498 8.462879 29 C 11.938100 11.099513 8.935943 7.939803 7.447543 30 C 10.574954 9.796225 7.607204 6.570332 6.118449 31 C 14.267737 13.502794 11.269138 10.247582 9.816865 32 H 1.080242 3.137424 4.463153 4.870722 5.412244 33 H 3.151327 1.079551 2.875819 4.062047 4.425274 34 H 5.110877 5.455666 4.160133 2.758282 2.217639 35 H 7.344516 6.893843 6.352840 5.386351 3.812903 36 H 5.942212 4.881140 2.756727 2.175342 2.211875 37 H 9.280252 9.329164 7.030973 5.733434 5.866088 38 H 11.216713 10.978596 8.584221 7.387035 7.378629 39 H 13.423744 12.994051 10.615808 9.476038 9.294568 40 H 12.359207 11.379168 9.331104 8.420205 7.826221 41 H 9.895901 8.990478 6.913402 5.949763 5.388718 42 H 4.146585 2.666695 1.086071 2.177754 2.915646 43 H 3.904417 3.175890 1.092814 2.119583 3.567178 16 17 18 19 20 16 C 0.000000 17 C 1.347014 0.000000 18 C 2.412446 1.446190 0.000000 19 C 2.783768 2.389175 1.353609 0.000000 20 C 2.439566 2.727930 2.346342 1.338904 0.000000 21 C 2.639033 3.741342 4.074437 3.659026 2.644567 22 C 3.098030 4.146444 4.665141 4.599626 3.857623 23 C 4.748942 5.608031 6.340190 6.639746 6.124136 24 C 4.809182 5.543472 5.970752 6.148809 5.719948 25 C 6.040614 6.588426 6.823400 7.024989 6.759270 26 C 7.158493 7.707357 8.051602 8.348728 8.088174 27 C 8.344060 8.780391 8.990134 9.289454 9.131974 28 C 8.571000 8.887669 8.870418 9.091278 9.043024 29 C 7.672396 7.947112 7.781070 7.900053 7.884039 30 C 6.365909 6.746451 6.680922 6.776862 6.654494 31 C 9.925862 10.165483 10.062670 10.287426 10.314481 32 H 5.547558 6.174939 6.865528 6.522897 5.705300 33 H 5.513061 6.113503 6.001677 4.919248 3.920767 34 H 1.082049 2.112245 3.396720 3.865738 3.430157 35 H 3.310053 2.181127 1.088788 2.160818 3.326673 36 H 3.477892 4.395295 4.393485 3.715714 2.709221 37 H 5.579860 6.384317 7.203443 7.608335 7.135760 38 H 7.262698 7.902628 8.426289 8.776285 8.434528 39 H 9.229953 9.676643 9.957202 10.306723 10.140602 40 H 8.129354 8.299171 7.946149 7.990041 8.071813 41 H 5.772897 6.112738 5.892302 5.864050 5.763255 42 H 4.309169 5.251138 5.278758 4.281653 2.975048 43 H 4.676263 5.872694 6.294053 5.558895 4.224401 21 22 23 24 25 21 C 0.000000 22 C 1.477346 0.000000 23 C 3.889252 2.423825 0.000000 24 C 3.612502 2.217088 1.367488 0.000000 25 C 4.864854 3.588830 2.539530 1.475931 0.000000 26 C 6.093761 4.721040 3.028380 2.508332 1.400615 27 C 7.279644 5.973813 4.409606 3.779546 2.421894 28 C 7.451704 6.309440 5.209068 4.270215 2.794414 29 C 6.492962 5.522009 4.950399 3.765421 2.422056 30 C 5.133299 4.137184 3.768371 2.486319 1.400067 31 C 8.829891 7.727393 6.620148 5.705410 4.229624 32 H 6.295390 7.319323 9.048519 9.453823 10.879077 33 H 5.003016 6.456233 8.792554 8.603265 9.779578 34 H 2.953379 3.062831 4.299571 4.662956 5.986929 35 H 4.923507 5.325459 6.754913 6.300182 6.963704 36 H 1.085132 2.130264 4.480273 3.914182 4.953364 37 H 4.931835 3.482836 1.080099 2.211367 2.943375 38 H 6.288161 4.840244 2.737443 2.738070 2.162742 39 H 8.220294 6.865087 5.070714 4.653139 3.404461 40 H 6.954077 6.157814 5.889718 4.632824 3.404748 41 H 4.485092 3.744618 4.035268 2.679172 2.147684 42 H 2.758818 4.154212 6.485898 6.219257 7.373088 43 H 3.082906 4.120032 6.095514 6.159931 7.451978 26 27 28 29 30 26 C 0.000000 27 C 1.385485 0.000000 28 C 2.408068 1.399822 0.000000 29 C 2.788467 2.425935 1.399173 0.000000 30 C 2.413273 2.788180 2.407833 1.386019 0.000000 31 C 3.719897 2.453866 1.435211 2.454158 3.720386 32 H 11.912769 13.227885 13.598213 12.712830 11.340501 33 H 11.050851 12.175500 12.169881 11.034690 9.786567 34 H 6.960294 8.218870 8.620032 7.866409 6.541239 35 H 8.145610 8.963309 8.750933 7.670820 6.703650 36 H 6.255113 7.325416 7.328045 6.259158 4.971492 37 H 2.922559 4.252496 5.282272 5.303482 4.304130 38 H 1.084261 2.131108 3.384627 3.872567 3.402086 39 H 2.146660 1.083922 2.157535 3.407893 3.872086 40 H 3.872509 3.408059 2.156953 1.084048 2.147473 41 H 3.392755 3.871454 3.392169 2.144483 1.083307 42 H 8.613393 9.736057 9.784053 8.717826 7.449707 43 H 8.518435 9.747293 10.032596 9.151459 7.833496 31 32 33 34 35 31 C 0.000000 32 H 15.005663 0.000000 33 H 13.458655 4.166996 0.000000 34 H 10.006407 5.504207 6.081055 0.000000 35 H 9.852727 7.879472 6.995979 4.191219 0.000000 36 H 8.646195 6.865091 4.864154 3.962951 5.178766 37 H 6.621881 9.745313 9.770901 5.004734 7.558641 38 H 4.582943 11.781700 11.257222 6.905122 8.590144 39 H 2.675684 14.045510 13.147731 9.024342 9.917736 40 H 2.676305 13.174619 11.220998 8.447403 7.757617 41 H 4.595885 10.705512 8.914868 6.104034 5.945227 42 H 11.092945 5.195699 2.573325 4.785314 6.272497 43 H 11.397612 4.810970 3.530611 4.753918 7.327083 36 37 38 39 40 36 H 0.000000 37 H 5.552201 0.000000 38 H 6.591305 2.279801 0.000000 39 H 8.314094 4.705901 2.453809 0.000000 40 H 6.591102 6.321064 4.956580 4.303201 0.000000 41 H 4.195264 4.776213 4.296273 4.955362 2.475339 42 H 2.491709 7.491257 8.824164 10.690083 8.998218 43 H 3.227636 6.971344 8.518850 10.597466 9.610361 41 42 43 41 H 0.000000 42 H 6.658208 0.000000 43 H 7.236207 1.775799 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258806 0.0643719 0.0619617 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8892063722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8550579397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000053 -0.000019 0.000004 Rot= 1.000000 0.000001 -0.000002 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3450 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 980. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2253 183. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461792 A.U. after 5 cycles NFock= 5 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 -0.000003152 -0.000007355 0.000000114 2 9 -0.000000490 -0.000004061 0.000001326 3 9 -0.000002403 0.000001319 0.000002789 4 8 0.000001143 -0.000009446 -0.000007706 5 1 -0.000000964 0.000001914 0.000005588 6 7 0.000008673 0.000005857 -0.000016455 7 7 0.000005378 0.000003653 0.000003015 8 7 0.000000503 0.000001421 -0.000006363 9 7 -0.000001809 0.000001375 0.000004614 10 7 0.000005614 -0.000000474 0.000005121 11 6 -0.000003940 0.000002778 0.000011042 12 6 -0.000007134 -0.000005784 0.000006231 13 6 -0.000001094 0.000001370 -0.000002265 14 6 -0.000002326 0.000017352 0.000002404 15 6 0.000002378 -0.000007818 -0.000012388 16 6 0.000000442 0.000006447 0.000001704 17 6 -0.000000711 -0.000000852 -0.000002501 18 6 -0.000004643 -0.000005491 0.000001218 19 6 0.000004445 0.000008769 -0.000003993 20 6 -0.000003722 -0.000003170 0.000003886 21 6 0.000000871 -0.000006418 0.000015394 22 6 0.000003354 0.000001459 -0.000001747 23 6 0.000005655 0.000001973 -0.000004725 24 6 0.000001720 0.000001014 0.000000975 25 6 0.000000689 0.000003544 -0.000000733 26 6 0.000001736 -0.000002215 -0.000005246 27 6 -0.000000681 0.000003150 0.000007198 28 6 0.000006281 -0.000005017 -0.000001390 29 6 -0.000001341 0.000003196 0.000005074 30 6 -0.000000493 -0.000009006 -0.000002903 31 6 -0.000014789 -0.000002994 -0.000005221 32 1 0.000001768 0.000002504 -0.000000366 33 1 -0.000001634 0.000001747 0.000000916 34 1 0.000000995 -0.000001257 -0.000001233 35 1 -0.000000091 -0.000001355 0.000001701 36 1 -0.000002397 0.000003052 -0.000002508 37 1 0.000002416 -0.000001062 -0.000001928 38 1 0.000000657 -0.000000155 0.000000633 39 1 0.000001268 -0.000001383 -0.000000890 40 1 -0.000001436 -0.000002645 -0.000000198 41 1 -0.000001302 -0.000000029 -0.000000374 42 1 -0.000000388 0.000001739 0.000000514 43 1 0.000000954 0.000002354 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017352 RMS 0.000004750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013490 RMS 0.000002430 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -8.39D-09 DEPred=-9.07D-09 R= 9.25D-01 Trust test= 9.25D-01 RLast= 8.82D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00225 0.00882 0.01068 0.01104 Eigenvalues --- 0.01215 0.01437 0.01510 0.01630 0.01788 Eigenvalues --- 0.01817 0.01857 0.01914 0.02015 0.02094 Eigenvalues --- 0.02100 0.02150 0.02158 0.02174 0.02185 Eigenvalues --- 0.02187 0.02190 0.02213 0.02217 0.02224 Eigenvalues --- 0.02352 0.02400 0.02438 0.02484 0.02526 Eigenvalues --- 0.02622 0.02975 0.03075 0.03913 0.04414 Eigenvalues --- 0.04803 0.05292 0.05833 0.06429 0.06884 Eigenvalues --- 0.07755 0.07947 0.09216 0.09763 0.12068 Eigenvalues --- 0.13006 0.15495 0.15772 0.15879 0.15966 Eigenvalues --- 0.16000 0.16001 0.16007 0.16026 0.16099 Eigenvalues --- 0.16537 0.17112 0.17912 0.20320 0.20925 Eigenvalues --- 0.21976 0.22140 0.22750 0.22921 0.23449 Eigenvalues --- 0.23822 0.23945 0.24166 0.24605 0.24886 Eigenvalues --- 0.24998 0.25007 0.25413 0.25865 0.26861 Eigenvalues --- 0.28878 0.30146 0.30954 0.31127 0.32631 Eigenvalues --- 0.33209 0.33254 0.34456 0.34788 0.34986 Eigenvalues --- 0.35083 0.35175 0.35218 0.35348 0.35387 Eigenvalues --- 0.35423 0.35440 0.35605 0.35694 0.35762 Eigenvalues --- 0.35933 0.35982 0.36382 0.38401 0.40460 Eigenvalues --- 0.41947 0.42547 0.44481 0.45790 0.46603 Eigenvalues --- 0.46656 0.47482 0.47897 0.49070 0.49635 Eigenvalues --- 0.50008 0.51111 0.51713 0.52328 0.53700 Eigenvalues --- 0.55149 0.56114 0.57256 0.58527 0.60279 Eigenvalues --- 0.64242 0.65073 1.28339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.42722169D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.47720 -0.47720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017869 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29232 0.00000 0.00001 0.00001 0.00002 3.29233 R2 3.23937 -0.00000 -0.00001 -0.00001 -0.00001 3.23936 R3 2.53831 0.00000 -0.00000 -0.00000 -0.00001 2.53830 R4 2.55198 -0.00000 0.00000 0.00001 0.00001 2.55199 R5 1.84820 -0.00001 -0.00001 -0.00001 -0.00002 1.84818 R6 2.59873 0.00001 0.00001 0.00001 0.00001 2.59874 R7 2.56063 0.00000 0.00001 0.00001 0.00002 2.56064 R8 2.50041 0.00001 -0.00000 0.00000 0.00000 2.50041 R9 2.55987 -0.00001 -0.00000 -0.00000 -0.00001 2.55986 R10 2.49619 -0.00000 -0.00001 -0.00000 -0.00001 2.49619 R11 2.53258 -0.00000 -0.00000 -0.00000 -0.00000 2.53258 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45979 0.00000 0.00000 0.00000 0.00001 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 0.00000 2.60227 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04005 R18 2.86830 0.00000 0.00000 0.00001 0.00001 2.86831 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05237 R20 2.06512 -0.00000 -0.00001 -0.00000 -0.00001 2.06511 R21 2.98092 -0.00000 -0.00003 -0.00002 -0.00005 2.98086 R22 2.77254 0.00000 -0.00000 -0.00000 -0.00001 2.77254 R23 2.79015 -0.00000 -0.00000 -0.00002 -0.00002 2.79013 R24 2.77285 -0.00000 -0.00001 -0.00002 -0.00003 2.77282 R25 2.99788 0.00001 0.00003 0.00006 0.00009 2.99797 R26 2.54549 -0.00000 -0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73290 0.00000 0.00001 -0.00001 0.00000 2.73290 R29 2.55795 0.00001 0.00000 0.00002 0.00002 2.55797 R30 2.05751 -0.00000 -0.00000 0.00000 -0.00000 2.05751 R31 2.53016 0.00000 0.00000 0.00001 0.00001 2.53018 R32 2.79178 -0.00000 -0.00000 -0.00001 -0.00001 2.79177 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00001 2.05059 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00001 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64574 -0.00000 0.00000 0.00000 0.00000 2.64575 R39 2.61819 0.00001 0.00000 0.00000 0.00000 2.61819 R40 2.04896 -0.00000 -0.00000 -0.00000 -0.00001 2.04895 R41 2.64528 -0.00000 0.00000 -0.00000 0.00000 2.64528 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00001 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64406 R44 2.71215 0.00000 -0.00000 -0.00000 -0.00001 2.71215 R45 2.61920 0.00000 -0.00000 0.00000 -0.00000 2.61920 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00001 2.04855 R47 2.04715 0.00000 -0.00000 -0.00000 -0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00000 -0.00000 1.55424 A2 1.86624 0.00000 0.00000 0.00001 0.00001 1.86625 A3 1.79427 -0.00001 -0.00001 -0.00001 -0.00002 1.79425 A4 1.79371 -0.00000 -0.00001 0.00000 -0.00001 1.79370 A5 1.91039 0.00000 0.00001 -0.00001 0.00000 1.91040 A6 2.09529 -0.00000 -0.00001 -0.00001 -0.00002 2.09527 A7 2.27722 0.00000 0.00000 0.00001 0.00002 2.27723 A8 1.94933 -0.00000 -0.00000 -0.00000 -0.00000 1.94933 A9 2.00027 0.00001 0.00001 0.00000 0.00002 2.00029 A10 2.15901 -0.00000 -0.00000 -0.00000 -0.00001 2.15900 A11 2.12390 -0.00000 -0.00001 -0.00000 -0.00001 2.12389 A12 1.92609 0.00001 -0.00000 0.00001 0.00001 1.92610 A13 2.21296 -0.00000 0.00001 0.00001 0.00002 2.21297 A14 2.14413 -0.00000 -0.00001 -0.00002 -0.00002 2.14411 A15 1.92417 0.00000 -0.00001 0.00000 -0.00001 1.92416 A16 1.89025 0.00000 0.00001 0.00001 0.00001 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 0.00000 1.90539 A18 1.96269 -0.00000 0.00000 -0.00000 0.00000 1.96269 A19 1.87528 -0.00000 -0.00000 -0.00001 -0.00001 1.87527 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97553 -0.00000 0.00000 0.00000 0.00001 1.97554 A22 2.00413 0.00000 0.00000 -0.00001 -0.00000 2.00413 A23 2.00840 -0.00000 -0.00000 -0.00000 -0.00000 2.00839 A24 2.11400 -0.00000 -0.00001 -0.00002 -0.00003 2.11397 A25 2.11318 -0.00000 -0.00001 0.00000 -0.00000 2.11317 A26 2.02365 0.00000 0.00002 0.00001 0.00004 2.02369 A27 2.16540 -0.00000 0.00001 0.00002 0.00003 2.16543 A28 1.95359 -0.00000 -0.00001 0.00001 0.00000 1.95359 A29 2.07612 0.00000 -0.00001 -0.00000 -0.00001 2.07611 A30 2.09345 -0.00000 -0.00002 -0.00004 -0.00005 2.09340 A31 2.09783 0.00000 0.00001 -0.00000 0.00000 2.09783 A32 2.08339 -0.00000 -0.00001 -0.00000 -0.00001 2.08338 A33 2.10185 -0.00000 0.00000 0.00000 0.00001 2.10185 A34 2.10729 -0.00000 0.00001 -0.00000 0.00000 2.10729 A35 2.07539 0.00000 0.00000 0.00000 0.00001 2.07540 A36 2.08433 -0.00000 -0.00001 -0.00000 -0.00001 2.08432 A37 2.04404 0.00000 -0.00000 0.00003 0.00002 2.04407 A38 2.06019 0.00000 -0.00000 -0.00001 -0.00002 2.06017 A39 2.16550 -0.00000 0.00001 -0.00001 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0.02051 D54 3.06487 0.00000 0.00008 0.00005 0.00013 3.06500 D55 -2.55079 -0.00000 0.00003 -0.00007 -0.00004 -2.55083 D56 0.49367 -0.00000 0.00002 -0.00002 -0.00000 0.49366 D57 1.17486 -0.00000 0.00008 -0.00002 0.00006 1.17492 D58 -2.06387 0.00000 0.00007 0.00003 0.00010 -2.06377 D59 -0.23627 0.00000 0.00005 0.00002 0.00006 -0.23621 D60 -2.57349 0.00000 0.00004 0.00003 0.00007 -2.57342 D61 2.28098 -0.00000 -0.00001 -0.00004 -0.00005 2.28093 D62 -0.05624 -0.00000 -0.00002 -0.00002 -0.00004 -0.05628 D63 3.12887 0.00000 -0.00000 0.00001 0.00001 3.12889 D64 -0.20710 0.00000 0.00001 -0.00000 0.00001 -0.20709 D65 -0.02926 0.00000 0.00000 0.00002 0.00002 -0.02924 D66 2.91795 0.00000 0.00002 0.00000 0.00002 2.91797 D67 -2.84937 -0.00000 0.00003 -0.00001 0.00001 -2.84935 D68 0.46052 -0.00000 0.00002 -0.00004 -0.00002 0.46051 D69 0.48304 0.00000 0.00002 -0.00000 0.00001 0.48306 D70 -2.49025 0.00000 0.00001 -0.00002 -0.00001 -2.49027 D71 -0.24999 -0.00000 -0.00003 -0.00001 -0.00004 -0.25002 D72 2.71216 -0.00000 -0.00002 0.00002 -0.00001 2.71215 D73 2.79410 0.00000 -0.00000 0.00007 0.00007 2.79417 D74 -0.24742 0.00000 0.00001 0.00002 0.00003 -0.24739 D75 -0.05115 0.00000 -0.00005 -0.00005 -0.00010 -0.05126 D76 3.07353 0.00000 -0.00008 -0.00005 -0.00013 3.07341 D77 1.28542 -0.00000 -0.00008 -0.00007 -0.00015 1.28527 D78 -1.87308 -0.00000 -0.00010 -0.00007 -0.00017 -1.87325 D79 -2.66888 -0.00000 -0.00007 -0.00010 -0.00017 -2.66904 D80 0.45581 -0.00000 -0.00009 -0.00010 -0.00019 0.45562 D81 0.00735 -0.00000 0.00003 0.00000 0.00004 0.00739 D82 3.13882 -0.00000 0.00003 -0.00000 0.00003 3.13884 D83 -3.12197 0.00000 0.00000 0.00001 0.00001 -3.12197 D84 0.00949 -0.00000 -0.00000 -0.00000 -0.00000 0.00949 D85 -2.95210 -0.00000 -0.00004 -0.00005 -0.00009 -2.95219 D86 0.19010 -0.00000 -0.00004 -0.00005 -0.00009 0.19001 D87 0.20005 -0.00000 -0.00003 -0.00004 -0.00008 0.19997 D88 -2.94094 -0.00000 -0.00004 -0.00005 -0.00008 -2.94102 D89 -3.13198 -0.00000 -0.00001 -0.00001 -0.00001 -3.13199 D90 0.02186 -0.00000 -0.00001 -0.00001 -0.00002 0.02184 D91 0.00901 -0.00000 -0.00000 -0.00001 -0.00001 0.00900 D92 -3.12034 -0.00000 -0.00001 -0.00001 -0.00002 -3.12036 D93 3.13398 0.00000 0.00001 0.00001 0.00001 3.13399 D94 -0.00642 0.00000 0.00001 0.00001 0.00002 -0.00640 D95 -0.00702 0.00000 0.00000 0.00001 0.00001 -0.00701 D96 3.13576 0.00000 0.00001 0.00001 0.00002 3.13578 D97 -0.00484 0.00000 -0.00000 0.00001 0.00001 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12472 0.00000 0.00000 0.00001 0.00001 3.12473 D100 -0.01065 0.00000 0.00000 0.00000 0.00001 -0.01065 D101 -0.00143 -0.00000 0.00001 -0.00001 -0.00000 -0.00143 D102 -3.13982 -0.00000 0.00001 -0.00002 -0.00001 -3.13982 D103 3.13395 -0.00000 0.00001 0.00000 0.00001 3.13396 D104 -0.00443 -0.00000 0.00001 -0.00001 0.00000 -0.00443 D105 0.00338 0.00000 -0.00001 0.00001 0.00000 0.00338 D106 -3.14000 0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 -0.00001 0.00002 0.00001 -3.14141 D108 -0.00162 0.00000 -0.00001 0.00001 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00001 -0.00000 0.00090 D110 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D111 -3.13889 0.00000 -0.00000 0.00000 -0.00000 -3.13889 D112 0.00149 -0.00000 -0.00000 -0.00000 -0.00001 0.00149 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000949 0.000006 NO RMS Displacement 0.000179 0.000004 NO Predicted change in Energy=-5.217574D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727364 5.241052 7.313666 2 9 0 -1.081330 8.017463 3.887153 3 9 0 3.942607 9.708205 4.065975 4 8 0 3.113794 5.632724 4.849561 5 1 0 3.282101 5.418374 3.910285 6 7 0 5.206067 7.486903 0.927360 7 7 0 4.349374 6.049076 2.434130 8 7 0 4.957270 7.084113 3.061951 9 7 0 2.067216 7.504684 8.473875 10 7 0 -0.540763 9.411037 15.373749 11 6 0 4.522653 6.339642 1.157263 12 6 0 5.457005 7.928572 2.149127 13 6 0 4.960889 7.153916 4.513208 14 6 0 3.562673 6.916421 5.053987 15 6 0 2.450374 8.030572 4.955704 16 6 0 1.092463 7.559762 4.617480 17 6 0 0.153191 8.435768 4.211489 18 6 0 0.395881 9.854336 4.353733 19 6 0 1.685627 10.264732 4.333238 20 6 0 2.693645 9.394609 4.472766 21 6 0 3.119656 7.537834 6.307042 22 6 0 2.338332 6.871691 7.369267 23 6 0 1.066990 5.465414 8.879565 24 6 0 1.346041 6.720202 9.346107 25 6 0 0.942447 7.281831 10.649972 26 6 0 0.409637 6.470423 11.659655 27 6 0 0.024403 7.012886 12.874933 28 6 0 0.174379 8.386469 13.099170 29 6 0 0.712212 9.206982 12.101579 30 6 0 1.091838 8.653228 10.889024 31 6 0 -0.221090 8.953080 14.357095 32 1 0 4.143116 5.700684 0.373298 33 1 0 5.982849 8.833336 2.414299 34 1 0 0.856080 6.508239 4.713663 35 1 0 -0.442927 10.492143 4.627705 36 1 0 3.765656 8.309991 6.711963 37 1 0 0.508911 4.673441 9.356990 38 1 0 0.301852 5.402371 11.507141 39 1 0 -0.385831 6.377419 13.651315 40 1 0 0.829021 10.270268 12.277454 41 1 0 1.508713 9.282438 10.111939 42 1 0 5.360829 8.119909 4.807233 43 1 0 5.603782 6.363756 4.908893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228596 0.000000 3 F 5.950651 5.303822 0.000000 4 O 2.854367 4.920597 4.232078 0.000000 5 H 3.745885 5.078911 4.343174 0.978015 0.000000 6 N 7.611184 6.969450 4.047397 4.816560 4.108321 7 N 5.598010 5.956372 4.027109 2.744871 1.927664 8 N 5.648561 6.165776 2.987217 2.949658 2.510089 9 N 2.566245 5.586977 5.272777 4.211319 5.162847 10 N 9.354042 11.583443 12.167771 11.763926 12.726612 11 C 6.849952 6.455386 4.488237 4.014683 3.157029 12 C 6.914148 6.765978 3.022384 4.248988 3.759385 13 C 4.685861 6.135640 2.785912 2.416386 2.488765 14 C 3.358775 4.913305 2.985729 1.375195 1.905497 15 C 3.723460 3.689839 2.415125 2.490194 2.933982 16 C 3.612331 2.338429 3.611548 2.802341 3.143276 17 C 4.723106 1.343211 3.999993 4.126664 4.357232 18 C 5.640606 2.402905 3.561379 5.045285 5.310807 19 C 5.841409 3.592389 2.339896 4.874602 5.120040 20 C 5.124105 4.060777 1.350454 3.803982 4.058708 21 C 2.868271 4.871776 3.226474 2.398694 3.203584 22 C 1.742228 5.013183 4.640177 2.912954 3.868771 23 C 1.714197 6.004366 7.031436 4.523088 5.440834 24 C 2.542461 6.113526 6.599251 4.952423 5.915341 25 C 3.988960 7.097362 7.631334 6.409295 7.373590 26 C 4.704824 8.064000 8.979369 7.375065 8.331302 27 C 6.080062 9.111093 10.010734 8.709522 9.670573 28 C 6.765904 9.304527 9.876494 9.180377 10.144118 29 C 6.299464 8.491676 8.675114 8.434138 9.383772 30 C 4.982973 7.358877 7.469529 7.048892 7.997771 31 C 8.196677 10.546805 11.127162 10.608460 11.571618 32 H 7.363140 6.708910 5.453100 4.593588 3.651208 33 H 7.417375 7.262064 2.766951 4.940233 4.603692 34 H 3.020748 2.591222 4.492875 2.425338 2.778273 35 H 6.284784 2.660830 4.490323 6.026063 6.335113 36 H 3.732970 5.617687 2.997927 3.325842 4.055203 37 H 2.445809 6.605337 8.070561 5.293633 6.157281 38 H 4.432080 8.174113 9.336286 7.230729 8.160537 39 H 6.776630 9.925338 11.032146 9.501201 10.452807 40 H 7.123147 8.895039 8.799927 9.049895 9.978377 41 H 4.920461 6.859770 6.531370 6.602221 7.519070 42 H 5.269923 6.508337 2.254661 3.352171 3.524758 43 H 4.697873 6.961999 3.828231 2.595760 2.698364 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186463 1.354621 0.000000 9 N 8.173285 6.618577 6.149651 0.000000 10 N 15.666094 14.235517 13.682956 7.618661 0.000000 11 C 1.355034 1.320925 2.090685 7.805082 15.400653 12 C 1.323161 2.200131 1.340184 7.188378 14.596627 13 C 3.609612 2.432527 1.452939 4.917648 12.382008 14 C 4.478308 2.869640 2.437463 3.778635 11.382389 15 C 4.910904 3.727045 3.281251 3.577834 10.926493 16 C 5.526666 4.201982 4.193166 3.978059 11.035939 17 C 6.100607 5.144244 5.121287 4.764277 11.226253 18 C 6.362599 5.813345 5.490820 5.028896 11.068630 19 C 5.631149 5.336095 4.736682 4.990827 11.295065 20 C 4.745683 4.253242 3.528851 4.469128 11.370712 21 C 5.770328 4.327593 3.756768 2.409127 9.955537 22 C 7.078175 5.392269 5.045486 1.301669 8.877454 23 C 9.189991 7.256607 7.183251 2.307306 7.767061 24 C 9.293166 7.566099 7.256998 1.377061 6.865353 25 C 10.618366 8.979248 8.586964 2.459709 5.389573 26 C 11.799200 10.040387 9.745670 3.737172 4.831663 27 C 13.031455 11.342163 10.983299 4.876911 3.509219 28 C 13.201517 11.689186 11.194549 5.074813 2.595164 29 C 12.166206 10.800967 10.209895 4.230141 3.509797 30 C 10.840754 9.427534 8.869429 2.846658 4.832433 31 C 14.558897 13.095017 12.565378 6.476610 1.159957 32 H 2.151146 2.100226 3.131386 8.554714 16.146794 33 H 2.151107 3.228117 2.128626 7.335936 14.520282 34 H 5.849467 4.196451 4.458647 4.074181 11.136195 35 H 7.391560 6.893385 6.574829 5.478937 10.800732 36 H 6.017797 4.873635 4.030546 2.576345 9.735712 37 H 10.051741 8.035392 8.076308 3.350245 7.729684 38 H 11.846027 9.955912 9.788891 4.091079 5.632944 39 H 13.942715 12.180116 11.882036 5.839012 3.491936 40 H 12.479194 11.273969 10.588650 4.863003 3.493083 41 H 10.062349 8.801860 8.150307 2.481046 5.648321 42 H 3.934216 3.308022 2.069237 4.966956 12.171567 43 H 4.155988 2.792314 2.085207 5.149574 12.512176 11 12 13 14 15 11 C 0.000000 12 C 2.093204 0.000000 13 C 3.481014 2.536750 0.000000 14 C 4.054465 3.612638 1.517845 0.000000 15 C 4.645615 4.114256 2.695740 1.577404 0.000000 16 C 5.022748 5.027724 3.891054 2.589665 1.476475 17 C 5.728371 5.713232 4.984791 3.826589 2.448487 18 C 6.292912 5.846694 5.306317 4.376103 2.812370 19 C 5.791534 4.944823 4.520720 3.905633 2.442084 20 C 4.865249 3.896758 3.187905 2.689693 1.467313 21 C 5.470310 4.785826 2.599110 1.467163 1.586457 22 C 6.606310 6.171951 3.887741 2.619453 2.679710 23 C 8.505282 8.404652 6.089217 4.792588 4.887788 24 C 8.791636 8.375960 6.050798 4.834694 4.712989 25 C 10.189068 9.646961 7.336492 6.189843 5.937941 26 C 11.279815 10.865185 8.500162 7.333171 7.179250 27 C 12.569459 12.057966 9.711191 8.584629 8.344771 28 C 12.872689 12.166316 9.906998 8.852488 8.463029 29 C 11.938139 11.099491 8.935867 7.939796 7.447730 30 C 10.574987 9.796204 7.607137 6.570327 6.118629 31 C 14.267751 13.502772 11.269073 10.247569 9.817021 32 H 1.080240 3.137413 4.463126 4.870706 5.412227 33 H 3.151321 1.079549 2.875809 4.061991 4.425104 34 H 5.110789 5.455520 4.160113 2.758275 2.217624 35 H 7.344672 6.893797 6.352802 5.386310 3.812887 36 H 5.942222 4.881148 2.756740 2.175345 2.211897 37 H 9.280187 9.329137 7.031009 5.733433 5.866083 38 H 11.216666 10.978602 8.584266 7.387049 7.378679 39 H 13.423710 12.994042 10.615807 9.476037 9.294656 40 H 12.359263 11.379138 9.330997 8.420192 7.826432 41 H 9.895964 8.990458 6.913314 5.949762 5.388938 42 H 4.146585 2.666718 1.086069 2.177759 2.915608 43 H 3.904376 3.175925 1.092809 2.119579 3.567134 16 17 18 19 20 16 C 0.000000 17 C 1.347014 0.000000 18 C 2.412438 1.446191 0.000000 19 C 2.783792 2.389203 1.353621 0.000000 20 C 2.439547 2.727920 2.346324 1.338911 0.000000 21 C 2.639055 3.741329 4.074377 3.659005 2.644555 22 C 3.098057 4.146412 4.665054 4.599589 3.857600 23 C 4.748927 5.607937 6.340045 6.639673 6.124088 24 C 4.809270 5.543497 5.970712 6.148811 5.719961 25 C 6.040753 6.588517 6.823426 7.025037 6.759319 26 C 7.158570 7.707367 8.051555 8.348731 8.088197 27 C 8.344180 8.780457 8.990143 9.289495 9.132024 28 C 8.571195 8.887842 8.870533 9.091386 9.043113 29 C 7.672656 7.947377 7.781276 7.900222 7.884166 30 C 6.366155 6.746690 6.681096 6.777010 6.654608 31 C 9.926069 10.165679 10.062811 10.287552 10.314582 32 H 5.547588 6.175103 6.865745 6.523106 5.705408 33 H 5.512882 6.113335 6.001504 4.919079 3.920609 34 H 1.082048 2.112249 3.396718 3.865761 3.430132 35 H 3.310043 2.181117 1.088787 2.160825 3.326660 36 H 3.477882 4.395235 4.393363 3.715625 2.709172 37 H 5.579815 6.384185 7.203265 7.608238 7.135695 38 H 7.262701 7.902539 8.426154 8.776233 8.434516 39 H 9.230031 9.676656 9.957161 10.306731 10.140630 40 H 8.129664 8.299513 7.946443 7.990267 8.071974 41 H 5.773209 6.113068 5.892571 5.864264 5.763412 42 H 4.309143 5.251111 5.278693 4.281594 2.974995 43 H 4.676254 5.872695 6.294012 5.558861 4.224355 21 22 23 24 25 21 C 0.000000 22 C 1.477341 0.000000 23 C 3.889246 2.423825 0.000000 24 C 3.612499 2.217090 1.367489 0.000000 25 C 4.864855 3.588834 2.539532 1.475932 0.000000 26 C 6.093770 4.721049 3.028375 2.508334 1.400617 27 C 7.279653 5.973823 4.409606 3.779550 2.421898 28 C 7.451700 6.309440 5.209067 4.270212 2.794410 29 C 6.492957 5.522013 4.950412 3.765426 2.422061 30 C 5.133294 4.137187 3.768382 2.486323 1.400069 31 C 8.829884 7.727390 6.620144 5.705404 4.229617 32 H 6.295388 7.319296 9.048452 9.453801 10.879078 33 H 5.002964 6.456180 8.792510 8.603214 9.779526 34 H 2.953422 3.062907 4.299617 4.663103 5.987125 35 H 4.923424 5.325338 6.754714 6.300100 6.963695 36 H 1.085128 2.130260 4.480281 3.914165 4.953336 37 H 4.931827 3.482833 1.080096 2.211365 2.943374 38 H 6.288183 4.840263 2.737438 2.738078 2.162746 39 H 8.220301 6.865093 5.070705 4.653138 3.404460 40 H 6.954065 6.157811 5.889729 4.632825 3.404750 41 H 4.485088 3.744625 4.035286 2.679181 2.147688 42 H 2.758821 4.154221 6.485930 6.219252 7.373064 43 H 3.082882 4.120025 6.095551 6.159893 7.451905 26 27 28 29 30 26 C 0.000000 27 C 1.385486 0.000000 28 C 2.408066 1.399823 0.000000 29 C 2.788477 2.425946 1.399176 0.000000 30 C 2.413277 2.788184 2.407827 1.386019 0.000000 31 C 3.719890 2.453859 1.435207 2.454154 3.720377 32 H 11.912733 13.227870 13.598240 12.712899 11.340561 33 H 11.050821 12.175466 12.169818 11.034610 9.786491 34 H 6.960427 8.219044 8.620278 7.866716 6.541533 35 H 8.145514 8.963280 8.751036 7.671035 6.703822 36 H 6.255120 7.325411 7.327997 6.259080 4.971415 37 H 2.922544 4.252490 5.282272 5.303498 4.304142 38 H 1.084257 2.131101 3.384619 3.872572 3.402090 39 H 2.146656 1.083919 2.157540 3.407903 3.872087 40 H 3.872516 3.408068 2.156959 1.084045 2.147470 41 H 3.392759 3.871456 3.392161 2.144475 1.083306 42 H 8.613408 9.736053 9.783994 8.717732 7.449625 43 H 8.518410 9.747237 10.032468 9.151291 7.833345 31 32 33 34 35 31 C 0.000000 32 H 15.005697 0.000000 33 H 13.458587 4.166991 0.000000 34 H 10.006664 5.504136 6.080864 0.000000 35 H 9.852865 7.879711 6.995813 4.191216 0.000000 36 H 8.646141 6.865102 4.864129 3.962972 5.178619 37 H 6.621877 9.745224 9.770859 5.004748 7.558401 38 H 4.582929 11.781628 11.257221 6.905176 8.589942 39 H 2.675685 14.045465 13.147705 9.024472 9.917648 40 H 2.676308 13.174720 11.220897 8.447753 7.757946 41 H 4.595873 10.705614 8.914777 6.104383 5.945511 42 H 11.092874 5.195696 2.573328 4.785290 6.272424 43 H 11.397467 4.810908 3.530654 4.753911 7.327027 36 37 38 39 40 36 H 0.000000 37 H 5.552211 0.000000 38 H 6.591352 2.279772 0.000000 39 H 8.314102 4.705883 2.453795 0.000000 40 H 6.590994 6.321080 4.956583 4.303212 0.000000 41 H 4.195150 4.776233 4.296279 4.955362 2.475327 42 H 2.491727 7.491298 8.824229 10.690097 8.998085 43 H 3.227630 6.971402 8.518896 10.597433 9.610144 41 42 43 41 H 0.000000 42 H 6.658091 0.000000 43 H 7.236020 1.775792 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258767 0.0643711 0.0619618 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8873907841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8532423740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000121 0.000029 -0.000011 Rot= 1.000000 -0.000001 -0.000002 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2680 631. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1949 1824. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461792 A.U. after 5 cycles NFock= 5 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 -0.000003248 -0.000002331 -0.000003672 2 9 -0.000002236 -0.000004218 0.000000531 3 9 -0.000004824 0.000002887 0.000002401 4 8 0.000001743 -0.000004023 0.000003453 5 1 0.000000354 0.000000751 -0.000002782 6 7 -0.000002224 0.000002156 -0.000007821 7 7 -0.000002623 0.000010371 0.000000047 8 7 0.000005168 -0.000001073 -0.000000342 9 7 -0.000003571 -0.000001777 0.000002073 10 7 -0.000004620 -0.000002117 -0.000003881 11 6 0.000006572 -0.000001665 0.000001451 12 6 -0.000003826 -0.000004328 0.000007559 13 6 -0.000003795 -0.000000833 -0.000000304 14 6 0.000002667 0.000012795 -0.000003499 15 6 -0.000001492 -0.000006804 -0.000000592 16 6 -0.000001553 0.000001800 0.000000105 17 6 0.000003889 0.000002281 -0.000000420 18 6 -0.000001678 -0.000005258 -0.000001040 19 6 -0.000001009 0.000001126 -0.000000771 20 6 0.000001743 0.000006070 -0.000000537 21 6 -0.000004452 -0.000006048 0.000008745 22 6 0.000004496 -0.000001232 0.000001552 23 6 0.000007860 0.000003007 -0.000001778 24 6 0.000000140 0.000003172 -0.000000448 25 6 0.000000304 0.000003161 0.000000086 26 6 0.000003052 0.000002174 -0.000003996 27 6 0.000000502 0.000005559 0.000001188 28 6 -0.000003780 -0.000004243 -0.000003976 29 6 -0.000003642 -0.000002956 0.000004815 30 6 -0.000000063 -0.000010000 -0.000002840 31 6 0.000005792 -0.000000446 0.000009605 32 1 0.000001223 0.000001945 -0.000002291 33 1 -0.000001057 0.000003794 -0.000000760 34 1 -0.000000120 -0.000001702 -0.000000616 35 1 -0.000000249 0.000000073 0.000001357 36 1 -0.000000220 0.000004017 -0.000001433 37 1 0.000001826 -0.000002658 -0.000000594 38 1 0.000001216 -0.000002873 -0.000000464 39 1 0.000000238 -0.000001487 0.000000848 40 1 -0.000001860 -0.000001118 0.000000637 41 1 -0.000000199 -0.000000185 -0.000001663 42 1 -0.000000418 0.000002413 0.000000291 43 1 0.000003974 -0.000000178 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012795 RMS 0.000003560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008359 RMS 0.000001983 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.42D-09 DEPred=-5.22D-09 R= 6.56D-01 Trust test= 6.56D-01 RLast= 7.74D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00212 0.00851 0.01068 0.01100 Eigenvalues --- 0.01219 0.01448 0.01512 0.01590 0.01788 Eigenvalues --- 0.01819 0.01858 0.01926 0.02022 0.02092 Eigenvalues --- 0.02100 0.02147 0.02157 0.02161 0.02187 Eigenvalues --- 0.02187 0.02212 0.02217 0.02220 0.02269 Eigenvalues --- 0.02346 0.02398 0.02442 0.02497 0.02543 Eigenvalues --- 0.02619 0.02908 0.03289 0.04064 0.04733 Eigenvalues --- 0.05320 0.05705 0.06097 0.06336 0.06778 Eigenvalues --- 0.07752 0.07818 0.09228 0.09791 0.12133 Eigenvalues --- 0.12961 0.15451 0.15877 0.15906 0.15968 Eigenvalues --- 0.16000 0.16001 0.16008 0.16045 0.16182 Eigenvalues --- 0.16471 0.17220 0.17813 0.20348 0.20901 Eigenvalues --- 0.21994 0.22254 0.22835 0.22909 0.23455 Eigenvalues --- 0.23830 0.23949 0.24187 0.24562 0.24867 Eigenvalues --- 0.24999 0.25007 0.25447 0.25887 0.26897 Eigenvalues --- 0.28659 0.30242 0.30744 0.31149 0.31772 Eigenvalues --- 0.32642 0.33258 0.34439 0.34750 0.34976 Eigenvalues --- 0.35084 0.35131 0.35224 0.35355 0.35402 Eigenvalues --- 0.35418 0.35437 0.35589 0.35678 0.35773 Eigenvalues --- 0.35940 0.35974 0.36451 0.39507 0.41042 Eigenvalues --- 0.41978 0.42540 0.43668 0.45799 0.46641 Eigenvalues --- 0.46776 0.47518 0.47922 0.49239 0.49506 Eigenvalues --- 0.49937 0.51099 0.51755 0.52386 0.53857 Eigenvalues --- 0.54743 0.56466 0.56837 0.58157 0.60113 Eigenvalues --- 0.64245 0.67450 1.28648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.99201910D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80076 0.19924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00001 0.00000 3.29234 R2 3.23936 -0.00000 0.00000 -0.00001 -0.00000 3.23936 R3 2.53830 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55199 -0.00000 -0.00000 -0.00000 -0.00001 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59874 0.00000 -0.00000 0.00001 0.00001 2.59875 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50041 0.00001 -0.00000 0.00001 0.00001 2.50042 R9 2.55986 -0.00000 0.00000 -0.00001 -0.00001 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53258 -0.00000 0.00000 -0.00001 -0.00001 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60227 -0.00001 -0.00000 -0.00001 -0.00001 2.60226 R15 2.19200 -0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 R18 2.86831 0.00000 -0.00000 -0.00000 -0.00000 2.86831 R19 2.05237 0.00000 0.00000 0.00000 0.00000 2.05237 R20 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R21 2.98086 0.00000 0.00001 -0.00003 -0.00002 2.98085 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00001 -0.00000 2.79013 R24 2.77282 0.00001 0.00001 0.00000 0.00001 2.77283 R25 2.99797 0.00000 -0.00002 0.00003 0.00001 2.99798 R26 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54548 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.55797 -0.00000 -0.00000 0.00001 0.00000 2.55797 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 0.00000 0.00000 2.53018 R32 2.79177 -0.00000 0.00000 -0.00001 -0.00001 2.79176 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 -0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R38 2.64575 -0.00001 -0.00000 -0.00001 -0.00001 2.64574 R39 2.61819 0.00000 -0.00000 0.00001 0.00001 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64528 -0.00001 -0.00000 -0.00001 -0.00001 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R43 2.64406 -0.00000 -0.00000 -0.00000 -0.00000 2.64406 R44 2.71215 0.00000 0.00000 0.00001 0.00001 2.71216 R45 2.61920 0.00001 0.00000 0.00001 0.00001 2.61920 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 A1 1.55424 -0.00000 0.00000 -0.00001 -0.00001 1.55423 A2 1.86625 0.00000 -0.00000 0.00000 0.00000 1.86625 A3 1.79425 -0.00000 0.00000 -0.00002 -0.00001 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79370 A5 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A6 2.09527 0.00000 0.00000 0.00001 0.00001 2.09528 A7 2.27723 0.00000 -0.00000 -0.00000 -0.00001 2.27723 A8 1.94933 0.00000 0.00000 -0.00000 0.00000 1.94933 A9 2.00029 -0.00000 -0.00000 0.00001 0.00000 2.00029 A10 2.15900 -0.00000 0.00000 -0.00001 -0.00001 2.15899 A11 2.12389 0.00000 0.00000 0.00000 0.00001 2.12390 A12 1.92610 0.00000 -0.00000 0.00001 0.00001 1.92611 A13 2.21297 -0.00000 -0.00000 -0.00001 -0.00001 2.21297 A14 2.14411 -0.00000 0.00000 -0.00001 -0.00000 2.14410 A15 1.92416 0.00001 0.00000 0.00001 0.00001 1.92417 A16 1.89026 -0.00000 -0.00000 0.00000 -0.00000 1.89026 A17 1.90539 -0.00000 -0.00000 -0.00001 -0.00001 1.90539 A18 1.96269 -0.00000 -0.00000 -0.00001 -0.00001 1.96268 A19 1.87527 0.00000 0.00000 0.00001 0.00001 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97554 -0.00000 -0.00000 -0.00001 -0.00001 1.97553 A22 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-0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13889 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.396991D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727391 5.241020 7.313669 2 9 0 -1.081347 8.017474 3.887221 3 9 0 3.942596 9.708254 4.066072 4 8 0 3.113786 5.632724 4.849541 5 1 0 3.282025 5.418404 3.910246 6 7 0 5.206164 7.486851 0.927319 7 7 0 4.349293 6.049121 2.434086 8 7 0 4.957247 7.084113 3.061915 9 7 0 2.067221 7.504664 8.473872 10 7 0 -0.540900 9.411114 15.373670 11 6 0 4.522677 6.339633 1.157221 12 6 0 5.457054 7.928530 2.149097 13 6 0 4.960872 7.153919 4.513174 14 6 0 3.562666 6.916426 5.053971 15 6 0 2.450370 8.030572 4.955721 16 6 0 1.092457 7.559771 4.617496 17 6 0 0.153181 8.435784 4.211537 18 6 0 0.395867 9.854347 4.353822 19 6 0 1.685611 10.264755 4.333324 20 6 0 2.693633 9.394630 4.472824 21 6 0 3.119667 7.537812 6.307050 22 6 0 2.338354 6.871662 7.369273 23 6 0 1.067053 5.465377 8.879582 24 6 0 1.346065 6.720179 9.346113 25 6 0 0.942457 7.281819 10.649968 26 6 0 0.409646 6.470426 11.659660 27 6 0 0.024399 7.012905 12.874930 28 6 0 0.174364 8.386488 13.099152 29 6 0 0.712197 9.206986 12.101552 30 6 0 1.091836 8.653215 10.889005 31 6 0 -0.221109 8.953115 14.357072 32 1 0 4.143136 5.700687 0.373247 33 1 0 5.982933 8.833273 2.414275 34 1 0 0.856075 6.508244 4.713649 35 1 0 -0.442930 10.492145 4.627846 36 1 0 3.765662 8.309978 6.711962 37 1 0 0.509001 4.673390 9.357015 38 1 0 0.301867 5.402370 11.507162 39 1 0 -0.385836 6.377446 13.651319 40 1 0 0.828999 10.270276 12.277411 41 1 0 1.508712 9.282418 10.111912 42 1 0 5.360811 8.119916 4.807192 43 1 0 5.603779 6.363764 4.908853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228600 0.000000 3 F 5.950647 5.303841 0.000000 4 O 2.854374 4.920593 4.232103 0.000000 5 H 3.745883 5.078850 4.343207 0.978014 0.000000 6 N 7.611247 6.969604 4.047592 4.816602 4.108362 7 N 5.598011 5.956330 4.027162 2.744865 1.927671 8 N 5.648573 6.165786 2.987301 2.949659 2.510104 9 N 2.566250 5.586933 5.272717 4.211322 5.162839 10 N 9.354060 11.583299 12.167653 11.763938 12.726608 11 C 6.849995 6.455473 4.488375 4.014713 3.157060 12 C 6.914181 6.766068 3.022547 4.249003 3.759406 13 C 4.685868 6.135631 2.785931 2.416383 2.488788 14 C 3.358788 4.913296 2.985731 1.375201 1.905502 15 C 3.723469 3.689836 2.415125 2.490195 2.933954 16 C 3.612353 2.338423 3.611556 2.802343 3.143225 17 C 4.723122 1.343214 4.000001 4.126667 4.357181 18 C 5.640606 2.402911 3.561380 5.045287 5.310768 19 C 5.841414 3.592400 2.339893 4.874615 5.120024 20 C 5.124110 4.060784 1.350451 3.803996 4.058704 21 C 2.868269 4.871773 3.226455 2.398693 3.203579 22 C 1.742229 5.013175 4.640149 2.912956 3.868765 23 C 1.714195 6.004373 7.031403 4.523091 5.440828 24 C 2.542469 6.113494 6.599197 4.952429 5.915336 25 C 3.988969 7.097304 7.631259 6.409301 7.373584 26 C 4.704841 8.063946 8.979301 7.375082 8.331310 27 C 6.080081 9.111024 10.010652 8.709540 9.670580 28 C 6.765919 9.304442 9.876394 9.180386 10.144114 29 C 6.299471 8.491583 8.675003 8.434136 9.383755 30 C 4.982974 7.358795 7.469428 7.048885 7.997750 31 C 8.196696 10.546716 11.127056 10.608472 11.571616 32 H 7.363191 6.709005 5.453235 4.593625 3.651241 33 H 7.417411 7.262173 2.767129 4.940247 4.603713 34 H 3.020787 2.591209 4.492886 2.425338 2.778208 35 H 6.284764 2.660845 4.490313 6.026056 6.335068 36 H 3.732976 5.617671 2.997869 3.325845 4.055209 37 H 2.445800 6.605358 8.070533 5.293633 6.157272 38 H 4.432103 8.174078 9.336239 7.230759 8.160559 39 H 6.776651 9.925273 11.032070 9.501224 10.452821 40 H 7.123149 8.894933 8.799798 9.049884 9.978349 41 H 4.920455 6.859684 6.531256 6.602203 7.519036 42 H 5.269935 6.508321 2.254642 3.352169 3.524774 43 H 4.697880 6.961997 3.828240 2.595766 2.698419 6 7 8 9 10 6 N 0.000000 7 N 2.252031 0.000000 8 N 2.186471 1.354617 0.000000 9 N 8.173356 6.618570 6.149666 0.000000 10 N 15.666160 14.235512 13.682977 7.618665 0.000000 11 C 1.355034 1.320925 2.090684 7.805123 15.400689 12 C 1.323166 2.200121 1.340180 7.188422 14.596672 13 C 3.609621 2.432533 1.452941 4.917659 12.382035 14 C 4.478362 2.869634 2.437471 3.778638 11.382394 15 C 4.911013 3.727023 3.281268 3.577817 10.926447 16 C 5.526781 4.201943 4.193171 3.978044 11.035877 17 C 6.100754 5.144206 5.121299 4.764246 11.226140 18 C 6.362776 5.813322 5.490848 5.028841 11.068470 19 C 5.631333 5.336092 4.736725 4.990778 11.294923 20 C 4.745845 4.253246 3.528896 4.469088 11.370615 21 C 5.770405 4.327590 3.756787 2.409120 9.955531 22 C 7.078246 5.392265 5.045500 1.301670 8.877459 23 C 9.190053 7.256602 7.183256 2.307299 7.767080 24 C 9.293236 7.566096 7.257012 1.377057 6.865363 25 C 10.618434 8.979242 8.586977 2.459705 5.389583 26 C 11.799273 10.040395 9.745692 3.737171 4.831672 27 C 13.031528 11.342170 10.983321 4.876911 3.509226 28 C 13.201586 11.689180 11.194564 5.074813 2.595167 29 C 12.166268 10.800948 10.209901 4.230136 3.509797 30 C 10.840816 9.427512 8.869432 2.846649 4.832438 31 C 14.558966 13.095013 12.565394 6.476613 1.159957 32 H 2.151141 2.100230 3.131386 8.554758 16.146831 33 H 2.151107 3.228107 2.128622 7.335988 14.520338 34 H 5.849550 4.196400 4.458639 4.074188 11.136168 35 H 7.391749 6.893363 6.574857 5.478851 10.800507 36 H 6.017863 4.873636 4.030566 2.576346 9.735715 37 H 10.051800 8.035386 8.076309 3.350240 7.729713 38 H 11.846108 9.955935 9.788923 4.091083 5.632954 39 H 13.942791 12.180130 11.882062 5.839012 3.491945 40 H 12.479247 11.273938 10.588647 4.862994 3.493079 41 H 10.062403 8.801825 8.150301 2.481031 5.648324 42 H 3.934222 3.308020 2.069238 4.966972 12.171599 43 H 4.155964 2.792348 2.085207 5.149588 12.512226 11 12 13 14 15 11 C 0.000000 12 C 2.093197 0.000000 13 C 3.481019 2.536745 0.000000 14 C 4.054500 3.612666 1.517843 0.000000 15 C 4.645679 4.114328 2.695736 1.577395 0.000000 16 C 5.022813 5.027791 3.891045 2.589659 1.476474 17 C 5.728455 5.713321 4.984783 3.826583 2.448486 18 C 6.293014 5.846811 5.306315 4.376094 2.812369 19 C 5.791645 4.944955 4.520728 3.905633 2.442091 20 C 4.865351 3.896878 3.187913 2.689692 1.467318 21 C 5.470358 4.785876 2.599116 1.467166 1.586462 22 C 6.606354 6.171993 3.887747 2.619459 2.679712 23 C 8.505323 8.404681 6.089214 4.792591 4.887789 24 C 8.791680 8.376000 6.050807 4.834699 4.712978 25 C 10.189109 9.647001 7.336502 6.189845 5.937919 26 C 11.279865 10.865229 8.500182 7.333183 7.179235 27 C 12.569507 12.058010 9.711212 8.584640 8.344751 28 C 12.872729 12.166356 9.907013 8.852491 8.462999 29 C 11.938168 11.099526 8.935872 7.939788 7.447691 30 C 10.575015 9.796238 7.607138 6.570316 6.118591 31 C 14.267791 13.502813 11.269090 10.247573 9.816990 32 H 1.080240 3.137405 4.463135 4.870744 5.412290 33 H 3.151313 1.079550 2.875798 4.062018 4.425187 34 H 5.110830 5.455561 4.160102 2.758273 2.217624 35 H 7.344784 6.893920 6.352793 5.386292 3.812877 36 H 5.942262 4.881193 2.756750 2.175345 2.211888 37 H 9.280225 9.329161 7.031002 5.733434 5.866087 38 H 11.216728 10.978653 8.584295 7.387073 7.378678 39 H 13.423763 12.994088 10.615833 9.476052 9.294639 40 H 12.359281 11.379166 9.330994 8.420174 7.826383 41 H 9.895982 8.990486 6.913305 5.949740 5.388891 42 H 4.146585 2.666714 1.086070 2.177754 2.915598 43 H 3.904370 3.175889 1.092811 2.119584 3.567133 16 17 18 19 20 16 C 0.000000 17 C 1.347012 0.000000 18 C 2.412435 1.446189 0.000000 19 C 2.783796 2.389206 1.353622 0.000000 20 C 2.439549 2.727921 2.346322 1.338912 0.000000 21 C 2.639063 3.741333 4.074373 3.659006 2.644553 22 C 3.098068 4.146415 4.665041 4.599580 3.857591 23 C 4.748948 5.607952 6.340036 6.639662 6.124076 24 C 4.809267 5.543478 5.970667 6.148770 5.719927 25 C 6.040734 6.588474 6.823351 7.024968 6.759267 26 C 7.158559 7.707331 8.051483 8.348666 8.088150 27 C 8.344161 8.780408 8.990054 9.289413 9.131966 28 C 8.571163 8.887777 8.870426 9.091287 9.043041 29 C 7.672614 7.947301 7.781161 7.900113 7.884084 30 C 6.366116 6.746624 6.680996 6.776916 6.654534 31 C 9.926037 10.165609 10.062698 10.287445 10.314505 32 H 5.547656 6.175190 6.865850 6.523217 5.705508 33 H 5.512962 6.113441 6.001645 4.919234 3.920746 34 H 1.082049 2.112247 3.396715 3.865766 3.430137 35 H 3.310036 2.181119 1.088787 2.160819 3.326649 36 H 3.477876 4.395222 4.393338 3.715601 2.709143 37 H 5.579844 6.384212 7.203267 7.608235 7.135688 38 H 7.262707 7.902522 8.426103 8.776189 8.434488 39 H 9.230016 9.676610 9.957076 10.306653 10.140577 40 H 8.129609 8.299423 7.946311 7.990140 8.071876 41 H 5.773160 6.112993 5.892464 5.864159 5.763327 42 H 4.309128 5.251094 5.278679 4.281586 2.974985 43 H 4.676253 5.872695 6.294011 5.558867 4.224361 21 22 23 24 25 21 C 0.000000 22 C 1.477337 0.000000 23 C 3.889233 2.423814 0.000000 24 C 3.612491 2.217088 1.367489 0.000000 25 C 4.864844 3.588832 2.539538 1.475933 0.000000 26 C 6.093764 4.721051 3.028389 2.508337 1.400616 27 C 7.279647 5.973826 4.409623 3.779556 2.421901 28 C 7.451691 6.309442 5.209083 4.270219 2.794416 29 C 6.492942 5.522009 4.950419 3.765428 2.422062 30 C 5.133277 4.137179 3.768382 2.486318 1.400065 31 C 8.829877 7.727395 6.620164 5.705414 4.229626 32 H 6.295438 7.319344 9.048502 9.453851 10.879123 33 H 5.003021 6.456228 8.792542 8.603261 9.779573 34 H 2.953436 3.062934 4.299661 4.663125 5.987133 35 H 4.923404 5.325303 6.754680 6.300022 6.963580 36 H 1.085129 2.130263 4.480270 3.914162 4.953331 37 H 4.931813 3.482822 1.080097 2.211366 2.943385 38 H 6.288185 4.840271 2.737454 2.738084 2.162745 39 H 8.220297 6.865097 5.070723 4.653144 3.404462 40 H 6.954044 6.157804 5.889734 4.632824 3.404749 41 H 4.485064 3.744612 4.035282 2.679174 2.147683 42 H 2.758830 4.154232 6.485930 6.219264 7.373078 43 H 3.082882 4.120028 6.095545 6.159905 7.451922 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408067 1.399819 0.000000 29 C 2.788471 2.425938 1.399174 0.000000 30 C 2.413268 2.788179 2.407830 1.386023 0.000000 31 C 3.719897 2.453861 1.435211 2.454156 3.720384 32 H 11.912790 13.227925 13.598284 12.712931 11.340592 33 H 11.050870 12.175516 12.169868 11.034657 9.786537 34 H 6.960445 8.219056 8.620278 7.866704 6.541522 35 H 8.145398 8.963142 8.750878 7.670869 6.703676 36 H 6.255119 7.325410 7.327992 6.259069 4.971403 37 H 2.922565 4.252517 5.282297 5.303515 4.304150 38 H 1.084258 2.131104 3.384619 3.872568 3.402083 39 H 2.146659 1.083919 2.157536 3.407896 3.872082 40 H 3.872510 3.408060 2.156957 1.084045 2.147473 41 H 3.392752 3.871452 3.392164 2.144479 1.083307 42 H 8.613429 9.736075 9.784011 8.717741 7.449631 43 H 8.518438 9.747269 10.032495 9.151306 7.833354 31 32 33 34 35 31 C 0.000000 32 H 15.005742 0.000000 33 H 13.458637 4.166983 0.000000 34 H 10.006665 5.504181 6.080917 0.000000 35 H 9.852698 7.879828 6.995961 4.191210 0.000000 36 H 8.646137 6.865144 4.864180 3.962979 5.178576 37 H 6.621910 9.745274 9.770886 5.004798 7.558381 38 H 4.582934 11.781698 11.257273 6.905210 8.589850 39 H 2.675686 14.045526 13.147755 9.024489 9.917514 40 H 2.676309 13.174740 11.220939 8.447728 7.757762 41 H 4.595879 10.705633 8.914820 6.104361 5.945362 42 H 11.092892 5.195698 2.573319 4.785278 6.272403 43 H 11.397496 4.810912 3.530603 4.753912 7.327018 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591358 2.279792 0.000000 39 H 8.314102 4.705910 2.453797 0.000000 40 H 6.590977 6.321096 4.956578 4.303205 0.000000 41 H 4.195131 4.776236 4.296274 4.955358 2.475330 42 H 2.491740 7.491294 8.824260 10.690123 8.998085 43 H 3.227634 6.971390 8.518934 10.597471 9.610151 41 42 43 41 H 0.000000 42 H 6.658087 0.000000 43 H 7.236017 1.775793 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258748 0.0643712 0.0619618 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8839915013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8498432066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000026 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3330 362. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 5 cycles NFock= 5 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 0.000000632 -0.000000475 -0.000001243 2 9 -0.000000862 -0.000002505 -0.000000109 3 9 -0.000002491 0.000001951 0.000000686 4 8 0.000000510 -0.000000977 0.000003800 5 1 0.000001507 0.000000717 -0.000002558 6 7 -0.000003444 0.000001781 0.000000173 7 7 0.000002573 0.000002439 -0.000001534 8 7 -0.000001189 0.000003354 0.000000507 9 7 -0.000000672 -0.000001852 0.000000529 10 7 -0.000000136 -0.000003088 -0.000001472 11 6 0.000001161 0.000000359 -0.000001081 12 6 0.000003394 -0.000000640 0.000003269 13 6 -0.000001827 -0.000000081 0.000000333 14 6 0.000002257 0.000007680 -0.000002622 15 6 -0.000002057 -0.000004032 -0.000001333 16 6 0.000000031 -0.000000363 0.000000254 17 6 0.000000564 0.000001721 0.000000480 18 6 -0.000000871 -0.000004378 -0.000000118 19 6 -0.000001798 0.000000537 -0.000000437 20 6 0.000000441 0.000003677 0.000000462 21 6 -0.000002804 -0.000002759 0.000004385 22 6 0.000002161 0.000000026 -0.000000004 23 6 0.000002874 0.000000968 -0.000000690 24 6 0.000000428 0.000001021 -0.000000049 25 6 0.000000479 0.000000309 0.000000187 26 6 0.000001134 0.000000880 -0.000001247 27 6 0.000001152 0.000001217 -0.000000654 28 6 -0.000000138 -0.000002824 -0.000000427 29 6 -0.000001866 -0.000003086 0.000001718 30 6 -0.000000514 -0.000003881 -0.000000950 31 6 -0.000002362 0.000000631 0.000003109 32 1 0.000001020 0.000001404 -0.000001278 33 1 -0.000000777 0.000003472 -0.000000573 34 1 0.000000097 -0.000000971 -0.000000236 35 1 -0.000001235 -0.000000370 0.000000342 36 1 -0.000000389 0.000002593 -0.000000803 37 1 0.000001487 -0.000001913 -0.000000122 38 1 0.000001129 -0.000002308 -0.000000399 39 1 0.000000421 -0.000001765 0.000000590 40 1 -0.000001529 -0.000000724 0.000000493 41 1 -0.000000567 -0.000000404 -0.000000731 42 1 -0.000000215 0.000001917 -0.000000120 43 1 0.000002290 0.000000741 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007680 RMS 0.000001843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003470 RMS 0.000000870 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.69D-09 DEPred=-2.40D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.52D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00166 0.00264 0.00807 0.01069 0.01076 Eigenvalues --- 0.01227 0.01451 0.01465 0.01557 0.01788 Eigenvalues --- 0.01821 0.01869 0.01914 0.02037 0.02092 Eigenvalues --- 0.02100 0.02150 0.02156 0.02172 0.02187 Eigenvalues --- 0.02188 0.02208 0.02216 0.02217 0.02261 Eigenvalues --- 0.02371 0.02385 0.02441 0.02519 0.02562 Eigenvalues --- 0.02702 0.02885 0.03670 0.04274 0.04554 Eigenvalues --- 0.05335 0.05693 0.06270 0.06678 0.06840 Eigenvalues --- 0.07815 0.07914 0.09183 0.09854 0.12139 Eigenvalues --- 0.12897 0.15250 0.15876 0.15955 0.15981 Eigenvalues --- 0.16000 0.16002 0.16006 0.16043 0.16078 Eigenvalues --- 0.16454 0.17320 0.17661 0.20298 0.20899 Eigenvalues --- 0.22003 0.22424 0.22797 0.22921 0.23573 Eigenvalues --- 0.23836 0.23992 0.24182 0.24494 0.24875 Eigenvalues --- 0.24973 0.25000 0.25627 0.25876 0.26587 Eigenvalues --- 0.28596 0.30042 0.30548 0.31175 0.32251 Eigenvalues --- 0.32772 0.33301 0.34409 0.34698 0.34979 Eigenvalues --- 0.35068 0.35107 0.35237 0.35358 0.35401 Eigenvalues --- 0.35425 0.35436 0.35591 0.35723 0.35778 Eigenvalues --- 0.35938 0.35982 0.36818 0.39871 0.40900 Eigenvalues --- 0.41973 0.42549 0.43345 0.45819 0.46506 Eigenvalues --- 0.46657 0.47664 0.47960 0.48902 0.49496 Eigenvalues --- 0.49973 0.50820 0.51214 0.52366 0.53280 Eigenvalues --- 0.54636 0.55969 0.56734 0.57861 0.60377 Eigenvalues --- 0.64248 0.68232 1.28632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.38608380D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97934 0.02066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 0.00000 3.29234 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59875 0.00000 -0.00000 0.00001 0.00001 2.59876 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56065 R8 2.50042 0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00001 -0.00001 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04005 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86831 0.00000 0.00000 0.00000 0.00000 2.86831 R19 2.05237 0.00000 -0.00000 0.00000 0.00000 2.05237 R20 2.06511 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98085 0.00000 0.00000 -0.00001 -0.00001 2.98084 R22 2.77254 0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00001 -0.00001 2.79012 R24 2.77283 0.00000 -0.00000 0.00000 0.00000 2.77283 R25 2.99798 0.00000 -0.00000 0.00003 0.00003 2.99801 R26 2.54548 -0.00000 0.00000 0.00000 0.00000 2.54548 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73290 -0.00000 0.00000 -0.00001 -0.00001 2.73289 R29 2.55797 -0.00000 -0.00000 0.00001 0.00001 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 0.00001 0.00001 2.53018 R32 2.79176 -0.00000 0.00000 -0.00001 -0.00001 2.79175 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 -0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64574 -0.00000 0.00000 -0.00001 -0.00001 2.64573 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00001 -0.00000 2.64527 R42 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64406 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 -0.00000 0.00000 0.00000 2.71216 R45 2.61920 0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04715 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00001 -0.00001 1.55422 A2 1.86625 -0.00000 -0.00000 -0.00001 -0.00001 1.86625 A3 1.79424 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D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13889 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000445 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-7.178232D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727355 5.241019 7.313650 2 9 0 -1.081357 8.017388 3.887189 3 9 0 3.942552 9.708323 4.066194 4 8 0 3.113815 5.632720 4.849556 5 1 0 3.282056 5.418398 3.910262 6 7 0 5.206149 7.486889 0.927314 7 7 0 4.349373 6.049100 2.434080 8 7 0 4.957256 7.084133 3.061911 9 7 0 2.067250 7.504640 8.473885 10 7 0 -0.540847 9.411156 15.373672 11 6 0 4.522750 6.339618 1.157216 12 6 0 5.457034 7.928567 2.149096 13 6 0 4.960871 7.153944 4.513169 14 6 0 3.562667 6.916439 5.053969 15 6 0 2.450348 8.030554 4.955707 16 6 0 1.092452 7.559729 4.617469 17 6 0 0.153158 8.435728 4.211520 18 6 0 0.395809 9.854290 4.353831 19 6 0 1.685541 10.264750 4.333362 20 6 0 2.693579 9.394640 4.472870 21 6 0 3.119654 7.537805 6.307053 22 6 0 2.338357 6.871646 7.369274 23 6 0 1.067015 5.465385 8.879560 24 6 0 1.346067 6.720170 9.346113 25 6 0 0.942468 7.281815 10.649969 26 6 0 0.409546 6.470454 11.659626 27 6 0 0.024308 7.012945 12.874897 28 6 0 0.174394 8.386505 13.099155 29 6 0 0.712338 9.206971 12.101590 30 6 0 1.091966 8.653189 10.889042 31 6 0 -0.221069 8.953145 14.357076 32 1 0 4.143249 5.700652 0.373237 33 1 0 5.982853 8.833346 2.414272 34 1 0 0.856093 6.508193 4.713592 35 1 0 -0.443008 10.492064 4.627850 36 1 0 3.765618 8.310004 6.711954 37 1 0 0.508937 4.673406 9.356977 38 1 0 0.301666 5.402411 11.507102 39 1 0 -0.386015 6.377508 13.651257 40 1 0 0.829234 10.270246 12.277475 41 1 0 1.508926 9.282370 10.111975 42 1 0 5.360797 8.119946 4.807186 43 1 0 5.603792 6.363797 4.908847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228549 0.000000 3 F 5.950619 5.303863 0.000000 4 O 2.854375 4.920596 4.232138 0.000000 5 H 3.745879 5.078844 4.343273 0.978015 0.000000 6 N 7.611256 6.969579 4.047717 4.816615 4.108377 7 N 5.598051 5.956384 4.027308 2.744904 1.927709 8 N 5.648594 6.165785 2.987405 2.949669 2.510113 9 N 2.566253 5.586986 5.272638 4.211311 5.162830 10 N 9.354076 11.583351 12.167506 11.763933 12.726604 11 C 6.850024 6.455516 4.488536 4.014745 3.157092 12 C 6.914191 6.766049 3.022657 4.249009 3.759413 13 C 4.685894 6.135626 2.785967 2.416379 2.488782 14 C 3.358803 4.913291 2.985737 1.375204 1.905501 15 C 3.723456 3.689830 2.415122 2.490193 2.933948 16 C 3.612327 2.338420 3.611569 2.802345 3.143215 17 C 4.723079 1.343214 4.000016 4.126674 4.357182 18 C 5.640550 2.402912 3.561379 5.045290 5.310772 19 C 5.841381 3.592413 2.339890 4.874640 5.120058 20 C 5.124079 4.060786 1.350450 3.804015 4.058735 21 C 2.868268 4.871780 3.226416 2.398682 3.203571 22 C 1.742230 5.013191 4.640098 2.912945 3.868755 23 C 1.714195 6.004331 7.031338 4.523087 5.440821 24 C 2.542474 6.113511 6.599116 4.952424 5.915331 25 C 3.988975 7.097332 7.631155 6.409294 7.373578 26 C 4.704853 8.063905 8.979206 7.375088 8.331313 27 C 6.080095 9.110998 10.010541 8.709544 9.670583 28 C 6.765933 9.304486 9.876264 9.180382 10.144110 29 C 6.299477 8.491692 8.674861 8.434118 9.383741 30 C 4.982977 7.358907 7.469297 7.048864 7.997733 31 C 8.196712 10.546765 11.126917 10.608468 11.571614 32 H 7.363229 6.709071 5.453406 4.593668 3.651283 33 H 7.417411 7.262117 2.767175 4.940242 4.603711 34 H 3.020783 2.591201 4.492903 2.425335 2.778181 35 H 6.284702 2.660844 4.490306 6.026058 6.335071 36 H 3.732991 5.617659 2.997773 3.325841 4.055206 37 H 2.445795 6.605288 8.070470 5.293630 6.157265 38 H 4.432119 8.173979 9.336168 7.230778 8.160574 39 H 6.776667 9.925207 11.031965 9.501235 10.452829 40 H 7.123153 8.895090 8.799638 9.049858 9.978327 41 H 4.920453 6.859861 6.531113 6.602171 7.519010 42 H 5.269961 6.508322 2.254646 3.352165 3.524769 43 H 4.697922 6.961994 3.828268 2.595760 2.698409 6 7 8 9 10 6 N 0.000000 7 N 2.252031 0.000000 8 N 2.186472 1.354616 0.000000 9 N 8.173355 6.618604 6.149669 0.000000 10 N 15.666142 14.235543 13.682969 7.618663 0.000000 11 C 1.355035 1.320925 2.090684 7.805152 15.400713 12 C 1.323167 2.200119 1.340179 7.188415 14.596645 13 C 3.609622 2.432533 1.452941 4.917652 12.382020 14 C 4.478362 2.869669 2.437478 3.778634 11.382385 15 C 4.911004 3.727071 3.281275 3.577838 10.926450 16 C 5.526758 4.201990 4.193169 3.978091 11.035912 17 C 6.100740 5.144269 5.121306 4.764287 11.226163 18 C 6.362781 5.813396 5.490868 5.028857 11.068449 19 C 5.631372 5.336194 4.736775 4.990775 11.294860 20 C 4.745892 4.253346 3.528950 4.469061 11.370544 21 C 5.770411 4.327628 3.756800 2.409111 9.955515 22 C 7.078249 5.392301 5.045509 1.301670 8.877460 23 C 9.190055 7.256638 7.183269 2.307293 7.767098 24 C 9.293237 7.566134 7.257021 1.377055 6.865370 25 C 10.618429 8.979277 8.586980 2.459701 5.389590 26 C 11.799282 10.040442 9.745716 3.737174 4.831677 27 C 13.031532 11.342214 10.983339 4.876913 3.509230 28 C 13.201575 11.689214 11.194562 5.074812 2.595169 29 C 12.166242 10.800968 10.209876 4.230126 3.509798 30 C 10.840792 9.427531 8.869407 2.846634 4.832442 31 C 14.558953 13.095046 12.565390 6.476613 1.159956 32 H 2.151139 2.100233 3.131388 8.554802 16.146877 33 H 2.151107 3.228107 2.128622 7.335960 14.520281 34 H 5.849507 4.196420 4.458621 4.074262 11.136244 35 H 7.391754 6.893437 6.574878 5.478876 10.800491 36 H 6.017865 4.873670 4.030580 2.576328 9.735683 37 H 10.051801 8.035420 8.076324 3.350235 7.729744 38 H 11.846135 9.955996 9.788972 4.091095 5.632959 39 H 13.942803 12.180181 11.882093 5.839017 3.491949 40 H 12.479207 11.273946 10.588603 4.862979 3.493078 41 H 10.062366 8.801831 8.150254 2.481006 5.648328 42 H 3.934219 3.308022 2.069236 4.966965 12.171575 43 H 4.155966 2.792323 2.085201 5.149577 12.512215 11 12 13 14 15 11 C 0.000000 12 C 2.093197 0.000000 13 C 3.481020 2.536743 0.000000 14 C 4.054524 3.612661 1.517843 0.000000 15 C 4.645713 4.114320 2.695739 1.577391 0.000000 16 C 5.022844 5.027771 3.891041 2.589656 1.476470 17 C 5.728506 5.713310 4.984784 3.826580 2.448482 18 C 6.293084 5.846817 5.306321 4.376088 2.812365 19 C 5.791746 4.944990 4.520755 3.905645 2.442104 20 C 4.865449 3.896920 3.187939 2.689697 1.467318 21 C 5.470388 4.785880 2.599124 1.467165 1.586477 22 C 6.606383 6.171993 3.887751 2.619462 2.679724 23 C 8.505350 8.404682 6.089229 4.792596 4.887773 24 C 8.791710 8.375998 6.050811 4.834701 4.712983 25 C 10.189137 9.646991 7.336499 6.189843 5.937923 26 C 11.279902 10.865239 8.500210 7.333197 7.179229 27 C 12.569542 12.058013 9.711232 8.584649 8.344745 28 C 12.872756 12.166339 9.907003 8.852486 8.463003 29 C 11.938186 11.099487 8.935831 7.939765 7.447703 30 C 10.575033 9.796201 7.607096 6.570292 6.118606 31 C 14.267818 13.502792 11.269078 10.247567 9.816995 32 H 1.080241 3.137405 4.463138 4.870777 5.412336 33 H 3.151313 1.079551 2.875797 4.061999 4.425150 34 H 5.110831 5.455526 4.160091 2.758272 2.217623 35 H 7.344853 6.893928 6.352803 5.386289 3.812877 36 H 5.942288 4.881194 2.756766 2.175345 2.211884 37 H 9.280250 9.329164 7.031021 5.733441 5.866064 38 H 11.216775 10.978687 8.584355 7.387106 7.378669 39 H 13.423803 12.994104 10.615870 9.476070 9.294629 40 H 12.359290 11.379107 9.330927 8.420138 7.826399 41 H 9.895991 8.990428 6.913230 5.949698 5.388916 42 H 4.146585 2.666708 1.086070 2.177752 2.915606 43 H 3.904353 3.175889 1.092813 2.119591 3.567139 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412431 1.446185 0.000000 19 C 2.783812 2.389218 1.353626 0.000000 20 C 2.439552 2.727922 2.346314 1.338915 0.000000 21 C 2.639076 3.741340 4.074372 3.659012 2.644543 22 C 3.098091 4.146428 4.665035 4.599574 3.857569 23 C 4.748931 5.607911 6.339970 6.639608 6.124024 24 C 4.809289 5.543484 5.970643 6.148737 5.719884 25 C 6.040761 6.588486 6.823328 7.024926 6.759214 26 C 7.158551 7.707290 8.051408 8.348592 8.088086 27 C 8.344161 8.780377 8.989984 9.289335 9.131897 28 C 8.571195 8.887797 8.870406 9.091232 9.042976 29 C 7.672676 7.947371 7.781194 7.900088 7.884028 30 C 6.366182 6.746699 6.681036 6.776902 6.654485 31 C 9.926071 10.165632 10.062679 10.287386 10.314437 32 H 5.547705 6.175264 6.865940 6.523335 5.705618 33 H 5.512912 6.113391 6.001606 4.919219 3.920740 34 H 1.082050 2.112246 3.396712 3.865782 3.430142 35 H 3.310036 2.181115 1.088787 2.160814 3.326640 36 H 3.477873 4.395207 4.393310 3.715569 2.709096 37 H 5.579811 6.384150 7.203181 7.608169 7.135630 38 H 7.262672 7.902442 8.425994 8.776104 8.434427 39 H 9.229997 9.676550 9.956977 10.306560 10.140502 40 H 8.129691 8.299528 7.946383 7.990133 8.071823 41 H 5.773261 6.113123 5.892566 5.864182 5.763290 42 H 4.309130 5.251099 5.278691 4.281611 2.975006 43 H 4.676253 5.872698 6.294018 5.558894 4.224385 21 22 23 24 25 21 C 0.000000 22 C 1.477331 0.000000 23 C 3.889221 2.423807 0.000000 24 C 3.612482 2.217087 1.367489 0.000000 25 C 4.864832 3.588830 2.539543 1.475933 0.000000 26 C 6.093764 4.721058 3.028399 2.508341 1.400615 27 C 7.279644 5.973832 4.409637 3.779561 2.421903 28 C 7.451678 6.309443 5.209098 4.270224 2.794421 29 C 6.492915 5.522001 4.950428 3.765428 2.422063 30 C 5.133247 4.137167 3.768386 2.486314 1.400061 31 C 8.829864 7.727397 6.620182 5.705422 4.229634 32 H 6.295478 7.319385 9.048541 9.453896 10.879168 33 H 5.003007 6.456211 8.792529 8.603239 9.779541 34 H 2.953460 3.062981 4.299678 4.663182 5.987197 35 H 4.923407 5.325301 6.754607 6.299999 6.963559 36 H 1.085129 2.130262 4.480271 3.914153 4.953313 37 H 4.931801 3.482815 1.080097 2.211368 2.943396 38 H 6.288201 4.840288 2.737463 2.738090 2.162745 39 H 8.220301 6.865107 5.070736 4.653149 3.404464 40 H 6.954006 6.157789 5.889742 4.632822 3.404749 41 H 4.485018 3.744590 4.035283 2.679167 2.147680 42 H 2.758842 4.154238 6.485945 6.219268 7.373073 43 H 3.082890 4.120034 6.095576 6.159915 7.451925 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788466 2.425931 1.399173 0.000000 30 C 2.413262 2.788174 2.407833 1.386025 0.000000 31 C 3.719902 2.453863 1.435213 2.454158 3.720389 32 H 11.912838 13.227973 13.598331 12.712973 11.340633 33 H 11.050863 12.175499 12.169822 11.034584 9.786468 34 H 6.960476 8.219096 8.620350 7.866803 6.541622 35 H 8.145310 8.963060 8.750861 7.670924 6.703740 36 H 6.255128 7.325410 7.327966 6.259013 4.971344 37 H 2.922577 4.252537 5.282322 5.303536 4.304164 38 H 1.084259 2.131105 3.384620 3.872563 3.402078 39 H 2.146661 1.083919 2.157533 3.407890 3.872079 40 H 3.872505 3.408054 2.156954 1.084045 2.147475 41 H 3.392747 3.871449 3.392167 2.144483 1.083308 42 H 8.613458 9.736094 9.783996 8.717690 7.449580 43 H 8.518485 9.747306 10.032490 9.151257 7.833302 31 32 33 34 35 31 C 0.000000 32 H 15.005790 0.000000 33 H 13.458587 4.166982 0.000000 34 H 10.006740 5.504198 6.080861 0.000000 35 H 9.852683 7.879919 6.995925 4.191210 0.000000 36 H 8.646109 6.865177 4.864163 3.962992 5.178553 37 H 6.621939 9.745309 9.770876 5.004796 7.558282 38 H 4.582938 11.781751 11.257298 6.905210 8.589716 39 H 2.675686 14.045575 13.147755 9.024510 9.917394 40 H 2.676309 13.174778 11.220839 8.447845 7.757871 41 H 4.595884 10.705670 8.914722 6.104489 5.945505 42 H 11.092874 5.195701 2.573311 4.785276 6.272420 43 H 11.397489 4.810894 3.530618 4.753906 7.327028 36 37 38 39 40 36 H 0.000000 37 H 5.552204 0.000000 38 H 6.591397 2.279792 0.000000 39 H 8.314117 4.705927 2.453797 0.000000 40 H 6.590897 6.321117 4.956574 4.303199 0.000000 41 H 4.195033 4.776249 4.296271 4.955356 2.475332 42 H 2.491758 7.491314 8.824324 10.690161 8.998004 43 H 3.227661 6.971430 8.519024 10.597534 9.610069 41 42 43 41 H 0.000000 42 H 6.657997 0.000000 43 H 7.235920 1.775794 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258712 0.0643711 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8811104062 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8469622031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000051 -0.000038 0.000030 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2448 2227. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000000038 0.000001642 -0.000000847 2 9 -0.000000485 -0.000001651 -0.000000104 3 9 -0.000001365 0.000000530 0.000000004 4 8 0.000000440 0.000000914 -0.000000420 5 1 0.000001326 -0.000000419 -0.000001423 6 7 0.000002741 -0.000001888 0.000002205 7 7 0.000001121 0.000000901 0.000000052 8 7 0.000000402 0.000001513 0.000001271 9 7 -0.000000807 -0.000000590 -0.000001149 10 7 -0.000000489 -0.000002792 -0.000000745 11 6 -0.000002436 0.000003465 -0.000002349 12 6 -0.000002233 0.000005375 0.000000726 13 6 0.000000631 0.000000308 0.000000724 14 6 0.000003632 0.000004273 -0.000000613 15 6 -0.000002617 -0.000001969 0.000001605 16 6 0.000000496 -0.000001413 -0.000000402 17 6 0.000000094 0.000000385 -0.000000045 18 6 -0.000000974 -0.000001941 0.000000336 19 6 -0.000002117 -0.000001313 0.000000623 20 6 0.000000447 0.000002408 -0.000001240 21 6 -0.000000875 0.000000658 0.000000224 22 6 0.000002314 -0.000000531 0.000000278 23 6 0.000002000 -0.000001227 0.000001453 24 6 -0.000000228 -0.000000417 -0.000000495 25 6 0.000000279 -0.000001345 0.000000165 26 6 0.000000166 -0.000000488 0.000000478 27 6 0.000000957 -0.000001942 -0.000001504 28 6 -0.000000273 -0.000001386 0.000000467 29 6 -0.000000897 -0.000002230 -0.000000313 30 6 -0.000000395 -0.000000080 0.000000387 31 6 -0.000001497 -0.000000255 0.000001004 32 1 0.000001126 0.000001212 -0.000000428 33 1 -0.000000693 0.000002885 -0.000000347 34 1 0.000000320 -0.000000679 0.000000159 35 1 -0.000001697 -0.000000913 0.000000064 36 1 -0.000000281 0.000001484 -0.000000188 37 1 0.000001795 -0.000001490 0.000000213 38 1 0.000001213 -0.000001677 -0.000000232 39 1 0.000000574 -0.000001947 0.000000255 40 1 -0.000001435 -0.000000652 0.000000233 41 1 -0.000000911 -0.000000523 0.000000051 42 1 -0.000000228 0.000002081 -0.000000184 43 1 0.000000819 0.000001720 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005375 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003262 RMS 0.000000618 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.73D-10 DEPred=-7.18D-10 R= 6.59D-01 Trust test= 6.59D-01 RLast= 3.05D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00167 0.00249 0.00649 0.01066 0.01073 Eigenvalues --- 0.01247 0.01442 0.01515 0.01627 0.01788 Eigenvalues --- 0.01820 0.01879 0.01923 0.02052 0.02087 Eigenvalues --- 0.02101 0.02140 0.02153 0.02164 0.02187 Eigenvalues --- 0.02188 0.02211 0.02216 0.02218 0.02346 Eigenvalues --- 0.02364 0.02425 0.02478 0.02520 0.02610 Eigenvalues --- 0.02773 0.03090 0.03862 0.04391 0.04862 Eigenvalues --- 0.05313 0.05741 0.06481 0.06707 0.06949 Eigenvalues --- 0.07804 0.07942 0.09167 0.09968 0.12118 Eigenvalues --- 0.12969 0.15100 0.15825 0.15897 0.15962 Eigenvalues --- 0.15995 0.16000 0.16003 0.16023 0.16088 Eigenvalues --- 0.16621 0.17454 0.17689 0.20349 0.20880 Eigenvalues --- 0.21985 0.22319 0.22735 0.22926 0.23756 Eigenvalues --- 0.23823 0.24002 0.24207 0.24428 0.24876 Eigenvalues --- 0.24971 0.25002 0.25610 0.25888 0.26485 Eigenvalues --- 0.28974 0.29889 0.30463 0.31225 0.32051 Eigenvalues --- 0.33201 0.33999 0.34365 0.34704 0.34997 Eigenvalues --- 0.35034 0.35113 0.35272 0.35355 0.35398 Eigenvalues --- 0.35431 0.35481 0.35631 0.35723 0.35754 Eigenvalues --- 0.35938 0.35988 0.37035 0.39130 0.40284 Eigenvalues --- 0.41951 0.42549 0.43862 0.45806 0.46310 Eigenvalues --- 0.46672 0.47576 0.47922 0.48537 0.49398 Eigenvalues --- 0.50376 0.50872 0.51212 0.52728 0.53094 Eigenvalues --- 0.54806 0.56348 0.56935 0.57849 0.60423 Eigenvalues --- 0.64353 0.67243 1.28375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.65587236D-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= 1.67051832D-03 Quartic linear search produced a step of -0.25547. Iteration 1 RMS(Cart)= 0.00004031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 -0.00000 0.00000 -0.00000 3.29234 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 -0.00000 0.00001 0.00000 2.59876 R7 2.56065 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60225 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86831 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05237 0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98084 -0.00000 0.00000 -0.00001 -0.00001 2.98082 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77283 0.00000 -0.00000 0.00000 0.00000 2.77283 R25 2.99801 -0.00000 -0.00001 0.00002 0.00001 2.99802 R26 2.54548 0.00000 -0.00000 0.00000 0.00000 2.54548 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R30 2.05751 0.00000 -0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00001 -0.00000 2.79175 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 -0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 -0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55422 0.00000 0.00000 -0.00000 -0.00000 1.55422 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 -0.00000 -0.00000 -0.00000 1.79370 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 -0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 0.00000 2.27723 A8 1.94933 0.00000 -0.00000 0.00000 0.00000 1.94933 A9 2.00029 -0.00000 -0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12390 0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92612 -0.00000 -0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92418 -0.00000 -0.00000 -0.00001 -0.00001 1.92417 A16 1.89026 0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 -0.00000 0.00001 0.00000 1.87529 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00001 -0.00001 1.97552 A22 2.00413 -0.00000 -0.00000 -0.00000 -0.00000 2.00413 A23 2.00837 0.00000 0.00000 -0.00000 -0.00000 2.00837 A24 2.11398 0.00000 -0.00000 0.00001 0.00000 2.11399 A25 2.11319 0.00000 -0.00000 0.00001 0.00000 2.11319 A26 2.02369 0.00000 -0.00000 0.00001 0.00001 2.02370 A27 2.16545 -0.00000 -0.00000 -0.00000 -0.00000 2.16544 A28 1.95360 0.00000 -0.00000 0.00000 0.00000 1.95360 A29 2.07612 0.00000 -0.00000 0.00000 0.00000 2.07612 A30 2.09336 -0.00000 0.00001 -0.00002 -0.00001 2.09335 A31 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A32 2.08339 0.00000 -0.00000 0.00000 0.00000 2.08339 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10727 0.00000 0.00000 -0.00000 -0.00000 2.10727 A35 2.07541 -0.00000 -0.00000 0.00000 0.00000 2.07541 A36 2.08432 0.00000 -0.00000 -0.00000 -0.00000 2.08432 A37 2.04409 0.00000 -0.00000 0.00001 0.00000 2.04409 A38 2.06017 0.00000 0.00000 0.00000 0.00000 2.06018 A39 2.16546 -0.00000 0.00000 -0.00001 -0.00000 2.16546 A40 2.11613 0.00000 0.00001 -0.00001 -0.00000 2.11613 A41 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 A42 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A43 2.11020 -0.00000 -0.00000 0.00000 -0.00000 2.11020 A44 2.19299 0.00000 -0.00000 0.00001 0.00001 2.19299 A45 2.02675 -0.00000 0.00000 -0.00000 -0.00000 2.02675 A46 2.12867 -0.00000 -0.00000 0.00001 0.00001 2.12868 A47 1.92618 0.00000 0.00001 -0.00001 -0.00001 1.92617 A48 1.94703 -0.00000 -0.00000 0.00000 0.00000 1.94703 A49 1.99237 -0.00000 -0.00000 -0.00000 -0.00000 1.99237 A50 2.19512 0.00000 -0.00000 0.00000 0.00000 2.19513 A51 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93174 -0.00000 -0.00000 0.00000 0.00000 1.93174 A53 2.10232 0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24907 0.00000 -0.00000 0.00000 0.00000 2.24907 A55 1.99708 0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07829 0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20778 -0.00000 -0.00000 0.00000 0.00000 2.20778 A58 2.11815 -0.00000 -0.00000 0.00000 0.00000 2.11815 A59 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07711 0.00000 0.00000 -0.00000 -0.00000 2.07711 A61 2.10747 0.00000 -0.00000 0.00000 0.00000 2.10747 A62 2.10259 -0.00000 -0.00000 0.00000 0.00000 2.10259 A63 2.07307 0.00000 0.00000 -0.00000 -0.00000 2.07307 A64 2.08854 0.00000 -0.00000 0.00000 0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 0.00000 -0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 -0.00000 0.00000 0.00000 2.09361 A70 2.08834 0.00000 -0.00000 0.00000 0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09937 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 -0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 0.00000 -0.00000 0.00000 0.00000 2.09543 A76 3.14161 -0.00000 -0.00000 -0.00000 -0.00000 3.14161 A77 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14140 D1 0.00651 -0.00000 -0.00000 -0.00003 -0.00003 0.00648 D2 3.13209 -0.00000 -0.00001 -0.00000 -0.00001 3.13208 D3 -0.00752 0.00000 0.00000 0.00003 0.00003 -0.00749 D4 3.12300 0.00000 0.00000 0.00002 0.00002 3.12302 D5 -0.84903 0.00000 0.00000 0.00000 0.00001 -0.84903 D6 1.67926 0.00000 0.00000 -0.00000 0.00000 1.67926 D7 2.90131 0.00000 -0.00000 0.00001 0.00001 2.90131 D8 -0.00790 -0.00000 -0.00001 -0.00002 -0.00003 -0.00793 D9 3.13453 -0.00000 -0.00000 -0.00000 -0.00000 3.13452 D10 0.00695 0.00000 0.00001 0.00002 0.00003 0.00699 D11 -3.13267 0.00000 -0.00000 0.00001 0.00001 -3.13265 D12 -0.00077 0.00000 0.00000 0.00000 0.00001 -0.00077 D13 3.11780 -0.00000 -0.00000 -0.00000 -0.00000 3.11780 D14 0.00549 0.00000 0.00000 0.00001 0.00002 0.00551 D15 -3.13692 -0.00000 -0.00000 -0.00001 -0.00001 -3.13693 D16 -0.00413 -0.00000 -0.00001 -0.00002 -0.00003 -0.00416 D17 3.13558 -0.00000 0.00000 -0.00001 -0.00001 3.13557 D18 -3.11953 -0.00000 -0.00001 -0.00001 -0.00002 -3.11955 D19 0.02018 0.00000 0.00001 -0.00001 0.00000 0.02018 D20 -0.84155 0.00000 0.00001 -0.00001 -0.00000 -0.84155 D21 -2.99566 0.00000 0.00001 -0.00001 0.00000 -2.99566 D22 1.21463 0.00000 0.00001 -0.00001 -0.00000 1.21463 D23 2.27151 -0.00000 0.00001 -0.00002 -0.00001 2.27150 D24 0.11739 0.00000 0.00001 -0.00001 -0.00001 0.11739 D25 -1.95550 -0.00000 0.00001 -0.00001 -0.00001 -1.95551 D26 -0.00355 0.00000 0.00000 0.00002 0.00002 -0.00352 D27 -3.13013 0.00000 0.00001 -0.00000 0.00000 -3.13012 D28 -0.00251 -0.00000 -0.00000 0.00000 0.00000 -0.00251 D29 -3.13477 -0.00000 -0.00000 -0.00000 -0.00001 -3.13478 D30 1.17763 0.00000 -0.00000 0.00002 0.00001 1.17764 D31 -1.30766 0.00000 -0.00000 0.00002 0.00002 -1.30764 D32 -2.61343 0.00000 0.00000 0.00001 0.00001 -2.61342 D33 -2.99418 -0.00000 -0.00000 0.00001 0.00001 -2.99418 D34 0.80372 0.00000 -0.00000 0.00002 0.00002 0.80373 D35 -0.50205 -0.00000 0.00000 0.00000 0.00000 -0.50205 D36 -0.89702 0.00000 -0.00000 0.00002 0.00001 -0.89701 D37 2.90088 0.00000 -0.00000 0.00003 0.00002 2.90090 D38 1.59511 0.00000 0.00000 0.00001 0.00001 1.59512 D39 -0.03264 0.00000 0.00000 -0.00000 0.00000 -0.03264 D40 -2.58362 0.00000 0.00002 -0.00002 -0.00000 -2.58362 D41 2.44273 0.00000 0.00000 -0.00001 -0.00001 2.44272 D42 -0.10825 0.00000 0.00002 -0.00003 -0.00001 -0.10826 D43 0.08112 0.00000 0.00000 0.00000 0.00000 0.08113 D44 2.67812 0.00000 -0.00001 0.00002 0.00002 2.67814 D45 -2.39970 0.00000 -0.00000 0.00001 0.00001 -2.39970 D46 0.19730 0.00000 -0.00001 0.00003 0.00002 0.19731 D47 -2.87512 0.00000 0.00000 -0.00002 -0.00001 -2.87513 D48 0.28281 0.00000 0.00001 -0.00002 -0.00001 0.28280 D49 -0.25398 -0.00000 -0.00001 -0.00000 -0.00001 -0.25399 D50 2.90395 -0.00000 -0.00000 -0.00000 -0.00001 2.90394 D51 2.30980 -0.00000 0.00000 -0.00002 -0.00002 2.30978 D52 -0.81545 -0.00000 0.00001 -0.00002 -0.00002 -0.81547 D53 0.02047 0.00000 0.00000 0.00001 0.00002 0.02049 D54 3.06501 0.00000 -0.00000 0.00002 0.00001 3.06502 D55 -2.55092 0.00000 0.00001 -0.00001 0.00001 -2.55091 D56 0.49361 0.00000 0.00001 -0.00000 0.00001 0.49362 D57 1.17487 -0.00000 0.00001 0.00001 0.00001 1.17489 D58 -2.06378 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-0.00003 -0.00003 3.07340 D77 1.28523 -0.00000 0.00001 -0.00007 -0.00005 1.28518 D78 -1.87324 -0.00000 0.00001 -0.00004 -0.00003 -1.87327 D79 -2.66914 -0.00000 0.00002 -0.00008 -0.00006 -2.66919 D80 0.45557 0.00000 0.00002 -0.00005 -0.00004 0.45554 D81 0.00736 -0.00000 -0.00000 -0.00003 -0.00003 0.00734 D82 3.13881 -0.00000 0.00000 -0.00002 -0.00002 3.13879 D83 -3.12197 -0.00000 0.00000 -0.00001 -0.00001 -3.12199 D84 0.00947 0.00000 0.00000 -0.00000 0.00000 0.00947 D85 -2.95228 -0.00000 0.00002 -0.00006 -0.00004 -2.95232 D86 0.18992 -0.00000 0.00002 -0.00005 -0.00004 0.18988 D87 0.19989 -0.00000 0.00002 -0.00007 -0.00005 0.19984 D88 -2.94110 -0.00000 0.00002 -0.00006 -0.00005 -2.94115 D89 -3.13199 -0.00000 -0.00000 -0.00000 -0.00000 -3.13199 D90 0.02183 -0.00000 0.00000 -0.00000 -0.00000 0.02183 D91 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D92 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13399 -0.00000 0.00000 -0.00000 0.00000 3.13399 D94 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00640 D95 -0.00701 0.00000 -0.00000 0.00000 0.00000 -0.00701 D96 3.13578 0.00000 -0.00000 0.00000 0.00000 3.13578 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12474 0.00000 -0.00000 0.00000 0.00000 3.12474 D100 -0.01064 -0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D108 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.419930D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727290 5.241036 7.313628 2 9 0 -1.081354 8.017342 3.887126 3 9 0 3.942537 9.708315 4.066184 4 8 0 3.113831 5.632718 4.849558 5 1 0 3.282090 5.418391 3.910267 6 7 0 5.206172 7.486906 0.927340 7 7 0 4.349382 6.049119 2.434099 8 7 0 4.957262 7.084152 3.061933 9 7 0 2.067228 7.504641 8.473881 10 7 0 -0.540785 9.411158 15.373699 11 6 0 4.522758 6.339643 1.157236 12 6 0 5.457031 7.928596 2.149123 13 6 0 4.960873 7.153956 4.513190 14 6 0 3.562666 6.916444 5.053974 15 6 0 2.450337 8.030538 4.955686 16 6 0 1.092450 7.559699 4.617428 17 6 0 0.153153 8.435692 4.211472 18 6 0 0.395792 9.854254 4.353794 19 6 0 1.685519 10.264727 4.333334 20 6 0 2.693563 9.394627 4.472851 21 6 0 3.119629 7.537808 6.307051 22 6 0 2.338330 6.871649 7.369268 23 6 0 1.066993 5.465389 8.879559 24 6 0 1.346047 6.720174 9.346112 25 6 0 0.942465 7.281818 10.649973 26 6 0 0.409503 6.470466 11.659617 27 6 0 0.024283 7.012957 12.874894 28 6 0 0.174426 8.386508 13.099172 29 6 0 0.712409 9.206963 12.101620 30 6 0 1.092019 8.653182 10.889065 31 6 0 -0.221020 8.953149 14.357099 32 1 0 4.143269 5.700676 0.373252 33 1 0 5.982841 8.833380 2.414301 34 1 0 0.856100 6.508161 4.713541 35 1 0 -0.443032 10.492022 4.627811 36 1 0 3.765572 8.310026 6.711951 37 1 0 0.508922 4.673406 9.356980 38 1 0 0.301576 5.402430 11.507078 39 1 0 -0.386072 6.377527 13.651244 40 1 0 0.829349 10.270231 12.277520 41 1 0 1.509008 9.282355 10.112009 42 1 0 5.360793 8.119960 4.807212 43 1 0 5.603795 6.363809 4.908867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228506 0.000000 3 F 5.950613 5.303861 0.000000 4 O 2.854392 4.920598 4.232130 0.000000 5 H 3.745895 5.078851 4.343265 0.978016 0.000000 6 N 7.611256 6.969554 4.047687 4.816606 4.108368 7 N 5.598051 5.956349 4.027275 2.744889 1.927693 8 N 5.648602 6.165766 2.987377 2.949661 2.510105 9 N 2.566252 5.587017 5.272642 4.211318 5.162839 10 N 9.354080 11.583449 12.167513 11.763944 12.726620 11 C 6.850018 6.455467 4.488496 4.014730 3.157078 12 C 6.914193 6.766019 3.022618 4.248999 3.759404 13 C 4.685912 6.135625 2.785960 2.416376 2.488777 14 C 3.358814 4.913292 2.985728 1.375206 1.905506 15 C 3.723440 3.689829 2.415121 2.490186 2.933943 16 C 3.612300 2.338419 3.611567 2.802342 3.143215 17 C 4.723039 1.343214 4.000014 4.126673 4.357187 18 C 5.640504 2.402912 3.561379 5.045284 5.310774 19 C 5.841350 3.592412 2.339892 4.874635 5.120058 20 C 5.124062 4.060786 1.350450 3.804010 4.058733 21 C 2.868269 4.871781 3.226417 2.398685 3.203576 22 C 1.742229 5.013199 4.640099 2.912953 3.868764 23 C 1.714195 6.004351 7.031340 4.523102 5.440839 24 C 2.542475 6.113546 6.599120 4.952436 5.915346 25 C 3.988977 7.097390 7.631160 6.409305 7.373592 26 C 4.704857 8.063938 8.979210 7.375102 8.331330 27 C 6.080099 9.111048 10.010546 8.709557 9.670599 28 C 6.765936 9.304572 9.876270 9.180393 10.144126 29 C 6.299478 8.491801 8.674867 8.434125 9.383752 30 C 4.982976 7.359008 7.469302 7.048871 7.997744 31 C 8.196717 10.546860 11.126923 10.608480 11.571629 32 H 7.363223 6.709019 5.453368 4.593656 3.651272 33 H 7.417416 7.262092 2.767141 4.940236 4.603707 34 H 3.020766 2.591200 4.492901 2.425335 2.778179 35 H 6.284645 2.660848 4.490305 6.026051 6.335072 36 H 3.733002 5.617650 2.997768 3.325846 4.055212 37 H 2.445794 6.605315 8.070473 5.293646 6.157284 38 H 4.432125 8.173979 9.336174 7.230795 8.160592 39 H 6.776672 9.925241 11.031970 9.501250 10.452846 40 H 7.123153 8.895223 8.799643 9.049862 9.978337 41 H 4.920451 6.859985 6.531117 6.602174 7.519019 42 H 5.269978 6.508329 2.254649 3.352164 3.524768 43 H 4.697955 6.961993 3.828266 2.595753 2.698394 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186470 1.354616 0.000000 9 N 8.173344 6.618590 6.149657 0.000000 10 N 15.666127 14.235529 13.682948 7.618663 0.000000 11 C 1.355035 1.320925 2.090684 7.805136 15.400698 12 C 1.323168 2.200120 1.340178 7.188398 14.596616 13 C 3.609619 2.432531 1.452940 4.917645 12.381997 14 C 4.478352 2.869655 2.437468 3.778634 11.382383 15 C 4.910980 3.727035 3.281252 3.577854 10.926478 16 C 5.526730 4.201950 4.193146 3.978122 11.035974 17 C 6.100715 5.144232 5.121285 4.764312 11.226236 18 C 6.362758 5.813361 5.490846 5.028867 11.068505 19 C 5.631348 5.336160 4.736752 4.990782 11.294896 20 C 4.745866 4.253313 3.528926 4.469070 11.370566 21 C 5.770402 4.327615 3.756793 2.409107 9.955509 22 C 7.078241 5.392290 5.045503 1.301670 8.877461 23 C 9.190055 7.256636 7.183269 2.307291 7.767104 24 C 9.293231 7.566126 7.257014 1.377054 6.865373 25 C 10.618420 8.979266 8.586968 2.459699 5.389592 26 C 11.799277 10.040437 9.745711 3.737176 4.831679 27 C 13.031524 11.342207 10.983330 4.876914 3.509230 28 C 13.201562 11.689202 11.194544 5.074811 2.595170 29 C 12.166225 10.800950 10.209850 4.230121 3.509799 30 C 10.840776 9.427514 8.869383 2.846629 4.832444 31 C 14.558939 13.095034 12.565370 6.476613 1.159956 32 H 2.151138 2.100235 3.131389 8.554790 16.146871 33 H 2.151106 3.228109 2.128624 7.335945 14.520245 34 H 5.849477 4.196379 4.458599 4.074305 11.136321 35 H 7.391733 6.893402 6.574856 5.478879 10.800552 36 H 6.017855 4.873659 4.030574 2.576318 9.735660 37 H 10.051804 8.035421 8.076325 3.350235 7.729754 38 H 11.846137 9.955998 9.788977 4.091101 5.632959 39 H 13.942798 12.180177 11.882089 5.839020 3.491949 40 H 12.479185 11.273924 10.588570 4.862972 3.493078 41 H 10.062345 8.801809 8.150222 2.480996 5.648330 42 H 3.934217 3.308020 2.069235 4.966956 12.171544 43 H 4.155961 2.792322 2.085202 5.149575 12.512190 11 12 13 14 15 11 C 0.000000 12 C 2.093198 0.000000 13 C 3.481017 2.536741 0.000000 14 C 4.054509 3.612648 1.517841 0.000000 15 C 4.645673 4.114292 2.695735 1.577384 0.000000 16 C 5.022796 5.027741 3.891039 2.589655 1.476470 17 C 5.728458 5.713279 4.984782 3.826578 2.448481 18 C 6.293038 5.846784 5.306316 4.376080 2.812361 19 C 5.791702 4.944956 4.520751 3.905637 2.442103 20 C 4.865407 3.896885 3.187935 2.689690 1.467320 21 C 5.470372 4.785868 2.599127 1.467167 1.586481 22 C 6.606369 6.171981 3.887751 2.619465 2.679730 23 C 8.505345 8.404677 6.089231 4.792603 4.887781 24 C 8.791700 8.375985 6.050807 4.834705 4.712998 25 C 10.189125 9.646973 7.336488 6.189843 5.937944 26 C 11.279894 10.865228 8.500208 7.333202 7.179243 27 C 12.569532 12.057998 9.711224 8.584652 8.344763 28 C 12.872742 12.166314 9.906985 8.852484 8.463029 29 C 11.938167 11.099453 8.935802 7.939758 7.447735 30 C 10.575015 9.796170 7.607069 6.570285 6.118636 31 C 14.267804 13.502765 11.269057 10.247565 9.817023 32 H 1.080241 3.137406 4.463137 4.870765 5.412298 33 H 3.151314 1.079551 2.875799 4.061990 4.425130 34 H 5.110781 5.455497 4.160090 2.758277 2.217624 35 H 7.344809 6.893896 6.352796 5.386278 3.812872 36 H 5.942273 4.881181 2.756772 2.175346 2.211883 37 H 9.280249 9.329161 7.031023 5.733449 5.866073 38 H 11.216773 10.978687 8.584367 7.387118 7.378677 39 H 13.423795 12.994093 10.615869 9.476076 9.294643 40 H 12.359268 11.379065 9.330888 8.420126 7.826435 41 H 9.895969 8.990389 6.913192 5.949686 5.388953 42 H 4.146584 2.666705 1.086070 2.177752 2.915612 43 H 3.904352 3.175892 1.092814 2.119592 3.567138 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412430 1.446184 0.000000 19 C 2.783813 2.389218 1.353626 0.000000 20 C 2.439554 2.727922 2.346313 1.338914 0.000000 21 C 2.639083 3.741340 4.074362 3.659005 2.644541 22 C 3.098105 4.146432 4.665026 4.599569 3.857569 23 C 4.748951 5.607925 6.339968 6.639607 6.124027 24 C 4.809321 5.543511 5.970652 6.148743 5.719893 25 C 6.040805 6.588531 6.823354 7.024942 6.759227 26 C 7.158581 7.707314 8.051414 8.348596 8.088094 27 C 8.344199 8.780413 8.990001 9.289347 9.131907 28 C 8.571253 8.887861 8.870452 9.091262 9.042996 29 C 7.672747 7.947456 7.781262 7.900132 7.884054 30 C 6.366250 6.746778 6.681098 6.776942 6.654509 31 C 9.926133 10.165703 10.062731 10.287420 10.314459 32 H 5.547656 6.175214 6.865895 6.523292 5.705579 33 H 5.512889 6.113366 6.001578 4.919189 3.920711 34 H 1.082050 2.112246 3.396711 3.865784 3.430144 35 H 3.310036 2.181117 1.088788 2.160812 3.326638 36 H 3.477872 4.395197 4.393286 3.715548 2.709084 37 H 5.579834 6.384169 7.203183 7.608171 7.135636 38 H 7.262684 7.902441 8.425977 8.776095 8.434429 39 H 9.230027 9.676574 9.956983 10.306564 10.140510 40 H 8.129773 8.299632 7.946473 7.990191 8.071855 41 H 5.773342 6.113224 5.892652 5.864239 5.763322 42 H 4.309137 5.251105 5.278694 4.281615 2.975011 43 H 4.676251 5.872696 6.294015 5.558893 4.224384 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889220 2.423807 0.000000 24 C 3.612479 2.217088 1.367489 0.000000 25 C 4.864827 3.588830 2.539545 1.475933 0.000000 26 C 6.093764 4.721061 3.028399 2.508341 1.400614 27 C 7.279642 5.973834 4.409639 3.779561 2.421903 28 C 7.451672 6.309443 5.209103 4.270226 2.794423 29 C 6.492905 5.521998 4.950433 3.765427 2.422063 30 C 5.133236 4.137163 3.768390 2.486314 1.400061 31 C 8.829858 7.727399 6.620189 5.705425 4.229637 32 H 6.295464 7.319374 9.048541 9.453890 10.879162 33 H 5.002999 6.456203 8.792524 8.603226 9.779521 34 H 2.953474 3.063007 4.299715 4.663229 5.987256 35 H 4.923391 5.325286 6.754597 6.300001 6.963581 36 H 1.085130 2.130261 4.480269 3.914145 4.953298 37 H 4.931800 3.482815 1.080098 2.211369 2.943400 38 H 6.288207 4.840294 2.737460 2.738092 2.162745 39 H 8.220301 6.865110 5.070737 4.653150 3.404464 40 H 6.953992 6.157785 5.889747 4.632821 3.404749 41 H 4.485002 3.744583 4.035287 2.679166 2.147680 42 H 2.758847 4.154239 6.485945 6.219261 7.373057 43 H 3.082901 4.120041 6.095582 6.159915 7.451915 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413260 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453864 1.435214 2.454159 3.720391 32 H 11.912835 13.227969 13.598326 12.712965 11.340624 33 H 11.050852 12.175482 12.169793 11.034545 9.786432 34 H 6.960520 8.219149 8.620422 7.866885 6.541702 35 H 8.145308 8.963072 8.750909 7.671000 6.703807 36 H 6.255124 7.325400 7.327945 6.258980 4.971310 37 H 2.922576 4.252540 5.282331 5.303545 4.304173 38 H 1.084259 2.131105 3.384620 3.872562 3.402077 39 H 2.146661 1.083920 2.157532 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147475 41 H 3.392746 3.871448 3.392168 2.144483 1.083308 42 H 8.613453 9.736082 9.783970 8.717652 7.449544 43 H 8.518490 9.747303 10.032470 9.151223 7.833270 31 32 33 34 35 31 C 0.000000 32 H 15.005785 0.000000 33 H 13.458554 4.166983 0.000000 34 H 10.006816 5.504146 6.080841 0.000000 35 H 9.852740 7.879875 6.995896 4.191211 0.000000 36 H 8.646087 6.865164 4.864152 3.963002 5.178523 37 H 6.621949 9.745313 9.770873 5.004835 7.558277 38 H 4.582939 11.781751 11.257300 6.905236 8.589687 39 H 2.675687 14.045573 13.147743 9.024554 9.917392 40 H 2.676309 13.174767 11.220789 8.447938 7.757976 41 H 4.595886 10.705659 8.914677 6.104580 5.945602 42 H 11.092844 5.195700 2.573312 4.785283 6.272420 43 H 11.397466 4.810893 3.530626 4.753903 7.327023 36 37 38 39 40 36 H 0.000000 37 H 5.552202 0.000000 38 H 6.591406 2.279779 0.000000 39 H 8.314113 4.705927 2.453797 0.000000 40 H 6.590855 6.321129 4.956572 4.303197 0.000000 41 H 4.194984 4.776259 4.296270 4.955355 2.475333 42 H 2.491764 7.491313 8.824334 10.690156 8.997953 43 H 3.227683 6.971434 8.519047 10.597539 9.610021 41 42 43 41 H 0.000000 42 H 6.657949 0.000000 43 H 7.235874 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258710 0.0643710 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8823802920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8482320415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000011 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2317 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3260 344. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000002999 0.000000595 0.000000568 2 9 -0.000000626 -0.000001546 -0.000000191 3 9 -0.000001605 0.000001147 0.000000189 4 8 0.000000421 0.000000914 0.000001228 5 1 0.000001072 0.000000560 -0.000001090 6 7 -0.000001843 0.000001168 0.000001351 7 7 0.000001058 0.000001894 -0.000000732 8 7 -0.000000391 0.000002103 0.000000895 9 7 0.000000483 -0.000000395 -0.000000464 10 7 -0.000000616 -0.000002422 0.000000004 11 6 0.000001459 0.000001372 -0.000002427 12 6 0.000001245 0.000002476 0.000000208 13 6 0.000000720 0.000001384 0.000000768 14 6 0.000002423 0.000001346 0.000000173 15 6 -0.000001804 -0.000000235 0.000001827 16 6 0.000000571 -0.000001266 -0.000000403 17 6 0.000000036 -0.000000200 0.000000248 18 6 -0.000001371 -0.000000899 0.000000103 19 6 -0.000001672 -0.000001338 0.000000782 20 6 -0.000000131 0.000001291 -0.000001134 21 6 -0.000001029 0.000001228 -0.000001829 22 6 -0.000000174 0.000000219 -0.000000656 23 6 -0.000000664 -0.000000729 0.000000427 24 6 0.000001008 -0.000001251 -0.000000042 25 6 0.000000345 -0.000001613 0.000000156 26 6 0.000000057 -0.000001151 0.000000751 27 6 0.000000706 -0.000002715 -0.000001125 28 6 -0.000000214 -0.000001067 0.000000621 29 6 -0.000000675 -0.000001474 -0.000000647 30 6 -0.000000431 0.000000576 0.000000548 31 6 -0.000001299 -0.000000943 -0.000000275 32 1 0.000000901 0.000001399 -0.000000077 33 1 -0.000000650 0.000002375 -0.000000147 34 1 0.000000453 -0.000000502 0.000000208 35 1 -0.000001802 -0.000001246 -0.000000032 36 1 -0.000000289 0.000000767 0.000000039 37 1 0.000001604 -0.000001154 -0.000000053 38 1 0.000001179 -0.000001314 -0.000000115 39 1 0.000000691 -0.000001911 0.000000024 40 1 -0.000001425 -0.000000820 0.000000118 41 1 -0.000001009 -0.000000556 0.000000305 42 1 -0.000000213 0.000001755 -0.000000041 43 1 0.000000499 0.000002178 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002999 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001397 RMS 0.000000390 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.77D-10 DEPred=-3.42D-10 R= 8.11D-01 Trust test= 8.11D-01 RLast= 1.82D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00168 0.00251 0.00577 0.01060 0.01070 Eigenvalues --- 0.01228 0.01463 0.01528 0.01637 0.01787 Eigenvalues --- 0.01827 0.01878 0.01921 0.02043 0.02092 Eigenvalues --- 0.02100 0.02151 0.02157 0.02184 0.02187 Eigenvalues --- 0.02203 0.02214 0.02217 0.02233 0.02358 Eigenvalues --- 0.02410 0.02428 0.02476 0.02527 0.02594 Eigenvalues --- 0.02856 0.03168 0.04128 0.04493 0.05311 Eigenvalues --- 0.05689 0.05813 0.06539 0.06676 0.07192 Eigenvalues --- 0.07910 0.07995 0.09163 0.09923 0.12136 Eigenvalues --- 0.12994 0.15114 0.15754 0.15883 0.15961 Eigenvalues --- 0.15996 0.16000 0.16004 0.16035 0.16104 Eigenvalues --- 0.16569 0.17478 0.17768 0.20239 0.20885 Eigenvalues --- 0.21966 0.22201 0.22831 0.22914 0.23803 Eigenvalues --- 0.23842 0.24014 0.24203 0.24525 0.24872 Eigenvalues --- 0.24980 0.25004 0.25665 0.25895 0.27007 Eigenvalues --- 0.28887 0.29946 0.30751 0.31257 0.32053 Eigenvalues --- 0.33065 0.33214 0.34382 0.34722 0.34972 Eigenvalues --- 0.35025 0.35121 0.35245 0.35365 0.35389 Eigenvalues --- 0.35422 0.35450 0.35653 0.35699 0.35759 Eigenvalues --- 0.35940 0.35982 0.36327 0.39667 0.40301 Eigenvalues --- 0.41949 0.42544 0.43918 0.45800 0.46530 Eigenvalues --- 0.46674 0.47751 0.47952 0.48706 0.49459 Eigenvalues --- 0.50356 0.51194 0.51248 0.52852 0.53396 Eigenvalues --- 0.55327 0.56671 0.56987 0.57914 0.60337 Eigenvalues --- 0.64321 0.67041 1.28251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.23691406D-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= 1.68045076D-03 Quartic linear search produced a step of -0.16586. Iteration 1 RMS(Cart)= 0.00001714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29234 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 -0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60225 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 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2.58418 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55422 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 -0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 -0.00000 0.00000 0.00000 1.79424 A4 1.79370 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94933 0.00000 -0.00000 0.00000 0.00000 1.94933 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 -0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 -0.00000 0.00000 0.00000 1.96268 A19 1.87529 -0.00000 -0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 -0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00413 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00837 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11399 0.00000 -0.00000 0.00001 0.00001 2.11400 A25 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0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.032852D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727301 5.241039 7.313638 2 9 0 -1.081351 8.017327 3.887089 3 9 0 3.942535 9.708314 4.066180 4 8 0 3.113824 5.632719 4.849567 5 1 0 3.282075 5.418390 3.910274 6 7 0 5.206184 7.486916 0.927352 7 7 0 4.349364 6.049137 2.434097 8 7 0 4.957263 7.084153 3.061941 9 7 0 2.067219 7.504649 8.473881 10 7 0 -0.540773 9.411144 15.373715 11 6 0 4.522749 6.339664 1.157235 12 6 0 5.457053 7.928592 2.149137 13 6 0 4.960871 7.153949 4.513199 14 6 0 3.562662 6.916446 5.053978 15 6 0 2.450330 8.030539 4.955684 16 6 0 1.092447 7.559694 4.617418 17 6 0 0.153152 8.435682 4.211444 18 6 0 0.395785 9.854246 4.353755 19 6 0 1.685512 10.264718 4.333304 20 6 0 2.693558 9.394625 4.472836 21 6 0 3.119618 7.537817 6.307050 22 6 0 2.338322 6.871658 7.369269 23 6 0 1.066994 5.465392 8.879565 24 6 0 1.346046 6.720178 9.346116 25 6 0 0.942468 7.281820 10.649979 26 6 0 0.409502 6.470467 11.659620 27 6 0 0.024285 7.012955 12.874898 28 6 0 0.174432 8.386505 13.099181 29 6 0 0.712418 9.206961 12.101631 30 6 0 1.092027 8.653183 10.889075 31 6 0 -0.221013 8.953144 14.357109 32 1 0 4.143248 5.700711 0.373246 33 1 0 5.982880 8.833365 2.414320 34 1 0 0.856095 6.508157 4.713544 35 1 0 -0.443042 10.492015 4.627758 36 1 0 3.765562 8.310036 6.711948 37 1 0 0.508930 4.673406 9.356989 38 1 0 0.301570 5.402432 11.507077 39 1 0 -0.386073 6.377524 13.651246 40 1 0 0.829362 10.270228 12.277534 41 1 0 1.509020 9.282357 10.112021 42 1 0 5.360800 8.119948 4.807225 43 1 0 5.603785 6.363794 4.908874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228532 0.000000 3 F 5.950613 5.303861 0.000000 4 O 2.854384 4.920591 4.232130 0.000000 5 H 3.745886 5.078829 4.343266 0.978017 0.000000 6 N 7.611258 6.969540 4.047673 4.816616 4.108384 7 N 5.598050 5.956310 4.027255 2.744897 1.927705 8 N 5.648597 6.165756 2.987372 2.949666 2.510117 9 N 2.566250 5.587038 5.272644 4.211313 5.162835 10 N 9.354078 11.583502 12.167527 11.763939 12.726615 11 C 6.850022 6.455432 4.488475 4.014742 3.157094 12 C 6.914193 6.766025 3.022620 4.249009 3.759421 13 C 4.685900 6.135625 2.785967 2.416375 2.488783 14 C 3.358810 4.913291 2.985728 1.375207 1.905508 15 C 3.723443 3.689829 2.415124 2.490186 2.933940 16 C 3.612313 2.338420 3.611569 2.802336 3.143200 17 C 4.723061 1.343214 4.000014 4.126666 4.357168 18 C 5.640525 2.402911 3.561380 5.045280 5.310759 19 C 5.841361 3.592410 2.339892 4.874630 5.120046 20 C 5.124069 4.060786 1.350450 3.804008 4.058728 21 C 2.868267 4.871785 3.226414 2.398684 3.203576 22 C 1.742228 5.013213 4.640098 2.912949 3.868760 23 C 1.714196 6.004379 7.031344 4.523096 5.440831 24 C 2.542474 6.113577 6.599124 4.952429 5.915339 25 C 3.988975 7.097429 7.631166 6.409298 7.373585 26 C 4.704854 8.063973 8.979215 7.375094 8.331321 27 C 6.080096 9.111087 10.010552 8.709549 9.670590 28 C 6.765935 9.304618 9.876279 9.180386 10.144120 29 C 6.299477 8.491851 8.674877 8.434121 9.383749 30 C 4.982976 7.359055 7.469310 7.048867 7.997741 31 C 8.196715 10.546907 11.126933 10.608474 11.571624 32 H 7.363229 6.708967 5.453341 4.593668 3.651286 33 H 7.417418 7.262117 2.767162 4.940248 4.603725 34 H 3.020775 2.591200 4.492905 2.425331 2.778167 35 H 6.284672 2.660848 4.490305 6.026047 6.335057 36 H 3.732999 5.617657 2.997764 3.325846 4.055213 37 H 2.445796 6.605347 8.070477 5.293638 6.157275 38 H 4.432120 8.174006 9.336177 7.230785 8.160581 39 H 6.776668 9.925277 11.031976 9.501241 10.452836 40 H 7.123153 8.895277 8.799656 9.049860 9.978336 41 H 4.920452 6.860036 6.531127 6.602172 7.519018 42 H 5.269966 6.508341 2.254668 3.352164 3.524775 43 H 4.697935 6.961987 3.828276 2.595746 2.698394 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173342 6.618587 6.149656 0.000000 10 N 15.666128 14.235528 13.682948 7.618665 0.000000 11 C 1.355034 1.320926 2.090686 7.805135 15.400699 12 C 1.323167 2.200120 1.340179 7.188400 14.596621 13 C 3.609619 2.432533 1.452940 4.917643 12.381996 14 C 4.478353 2.869652 2.437467 3.778633 11.382384 15 C 4.910980 3.727022 3.281253 3.577855 10.926487 16 C 5.526728 4.201927 4.193143 3.978130 11.035995 17 C 6.100701 5.144196 5.121276 4.764331 11.226280 18 C 6.362737 5.813323 5.490835 5.028890 11.068559 19 C 5.631326 5.336125 4.736741 4.990798 11.294937 20 C 4.745851 4.253286 3.528919 4.469079 11.370590 21 C 5.770398 4.327610 3.756791 2.409108 9.955513 22 C 7.078239 5.392287 5.045501 1.301669 8.877462 23 C 9.190057 7.256636 7.183267 2.307292 7.767101 24 C 9.293231 7.566123 7.257011 1.377054 6.865372 25 C 10.618419 8.979264 8.586965 2.459699 5.389592 26 C 11.799276 10.040434 9.745708 3.737177 4.831676 27 C 13.031523 11.342204 10.983326 4.876914 3.509228 28 C 13.201561 11.689199 11.194542 5.074812 2.595170 29 C 12.166224 10.800947 10.209849 4.230121 3.509802 30 C 10.840775 9.427511 8.869382 2.846628 4.832446 31 C 14.558938 13.095031 12.565369 6.476613 1.159956 32 H 2.151138 2.100236 3.131392 8.554787 16.146871 33 H 2.151105 3.228110 2.128626 7.335951 14.520255 34 H 5.849487 4.196368 4.458603 4.074304 11.136329 35 H 7.391710 6.893365 6.574846 5.478908 10.800621 36 H 6.017846 4.873654 4.030569 2.576320 9.735665 37 H 10.051807 8.035422 8.076323 3.350236 7.729749 38 H 11.846135 9.955995 9.788973 4.091102 5.632957 39 H 13.942797 12.180174 11.882085 5.839021 3.491944 40 H 12.479184 11.273921 10.588569 4.862972 3.493083 41 H 10.062344 8.801806 8.150221 2.480995 5.648333 42 H 3.934216 3.308021 2.069235 4.966954 12.171543 43 H 4.155961 2.792330 2.085203 5.149575 12.512187 11 12 13 14 15 11 C 0.000000 12 C 2.093199 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054510 3.612653 1.517840 0.000000 15 C 4.645664 4.114303 2.695742 1.577386 0.000000 16 C 5.022780 5.027752 3.891041 2.589655 1.476470 17 C 5.728426 5.713284 4.984783 3.826578 2.448481 18 C 6.293001 5.846787 5.306320 4.376081 2.812361 19 C 5.791665 4.944957 4.520755 3.905636 2.442102 20 C 4.865381 3.896888 3.187941 2.689691 1.467321 21 C 5.470369 4.785869 2.599128 1.467167 1.586478 22 C 6.606368 6.171983 3.887748 2.619463 2.679728 23 C 8.505350 8.404679 6.089224 4.792602 4.887784 24 C 8.791701 8.375986 6.050802 4.834703 4.713001 25 C 10.189125 9.646974 7.336483 6.189842 5.937948 26 C 11.279894 10.865229 8.500203 7.333200 7.179245 27 C 12.569532 12.057998 9.711219 8.584650 8.344766 28 C 12.872742 12.166316 9.906981 8.852484 8.463035 29 C 11.938166 11.099456 8.935799 7.939758 7.447742 30 C 10.575015 9.796173 7.607066 6.570285 6.118644 31 C 14.267804 13.502767 11.269054 10.247565 9.817029 32 H 1.080242 3.137407 4.463140 4.870764 5.412283 33 H 3.151315 1.079551 2.875802 4.061998 4.425153 34 H 5.110780 5.455514 4.160093 2.758278 2.217625 35 H 7.344769 6.893898 6.352801 5.386281 3.812873 36 H 5.942266 4.881177 2.756773 2.175345 2.211881 37 H 9.280255 9.329163 7.031015 5.733447 5.866077 38 H 11.216773 10.978686 8.584360 7.387114 7.378677 39 H 13.423795 12.994093 10.615863 9.476073 9.294646 40 H 12.359268 11.379069 9.330888 8.420128 7.826445 41 H 9.895968 8.990393 6.913190 5.949687 5.388963 42 H 4.146585 2.666705 1.086070 2.177753 2.915626 43 H 3.904359 3.175889 1.092814 2.119591 3.567143 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412431 1.446184 0.000000 19 C 2.783811 2.389216 1.353625 0.000000 20 C 2.439555 2.727922 2.346314 1.338913 0.000000 21 C 2.639083 3.741343 4.074367 3.659006 2.644542 22 C 3.098110 4.146444 4.665041 4.599577 3.857574 23 C 4.748962 5.607948 6.339993 6.639622 6.124037 24 C 4.809333 5.543537 5.970682 6.148763 5.719904 25 C 6.040820 6.588563 6.823392 7.024969 6.759242 26 C 7.158592 7.707342 8.051448 8.348620 8.088107 27 C 8.344212 8.780444 8.990040 9.289374 9.131923 28 C 8.571270 8.887899 8.870498 9.091295 9.043015 29 C 7.672767 7.947497 7.781312 7.900169 7.884075 30 C 6.366271 6.746818 6.681146 6.776976 6.654529 31 C 9.926150 10.165741 10.062779 10.287455 10.314479 32 H 5.547630 6.175167 6.865841 6.523242 5.705545 33 H 5.512914 6.113390 6.001603 4.919212 3.920733 34 H 1.082050 2.112246 3.396710 3.865782 3.430146 35 H 3.310036 2.181117 1.088788 2.160812 3.326639 36 H 3.477874 4.395203 4.393296 3.715554 2.709086 37 H 5.579846 6.384194 7.203211 7.608189 7.135647 38 H 7.262691 7.902462 8.426004 8.776113 8.434439 39 H 9.230038 9.676603 9.957020 10.306590 10.140524 40 H 8.129796 8.299677 7.946528 7.990233 8.071878 41 H 5.773366 6.113268 5.892705 5.864277 5.763344 42 H 4.309147 5.251118 5.278712 4.281633 2.975029 43 H 4.676248 5.872693 6.294019 5.558899 4.224392 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889222 2.423809 0.000000 24 C 3.612480 2.217088 1.367489 0.000000 25 C 4.864829 3.588830 2.539544 1.475933 0.000000 26 C 6.093765 4.721061 3.028396 2.508341 1.400614 27 C 7.279643 5.973833 4.409635 3.779560 2.421902 28 C 7.451674 6.309443 5.209101 4.270225 2.794423 29 C 6.492906 5.521998 4.950432 3.765427 2.422062 30 C 5.133237 4.137163 3.768391 2.486314 1.400061 31 C 8.829860 7.727399 6.620187 5.705424 4.229636 32 H 6.295459 7.319372 9.048545 9.453890 10.879161 33 H 5.003005 6.456208 8.792529 8.603231 9.779527 34 H 2.953472 3.063006 4.299717 4.663231 5.987260 35 H 4.923399 5.325304 6.754628 6.300039 6.963630 36 H 1.085130 2.130262 4.480271 3.914147 4.953300 37 H 4.931802 3.482817 1.080098 2.211370 2.943400 38 H 6.288208 4.840294 2.737455 2.738091 2.162745 39 H 8.220303 6.865110 5.070733 4.653149 3.404464 40 H 6.953994 6.157785 5.889747 4.632822 3.404749 41 H 4.485003 3.744583 4.035289 2.679167 2.147680 42 H 2.758849 4.154235 6.485938 6.219255 7.373052 43 H 3.082906 4.120038 6.095571 6.159908 7.451908 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435214 2.454159 3.720391 32 H 11.912835 13.227968 13.598324 12.712962 11.340622 33 H 11.050856 12.175486 12.169799 11.034552 9.786439 34 H 6.960520 8.219150 8.620427 7.866894 6.541711 35 H 8.145352 8.963123 8.750969 7.671065 6.703867 36 H 6.255127 7.325403 7.327947 6.258981 4.971311 37 H 2.922572 4.252535 5.282329 5.303545 4.304174 38 H 1.084260 2.131105 3.384620 3.872562 3.402078 39 H 2.146661 1.083920 2.157532 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147475 41 H 3.392747 3.871449 3.392168 2.144483 1.083308 42 H 8.613446 9.736076 9.783966 8.717649 7.449541 43 H 8.518482 9.747295 10.032465 9.151220 7.833267 31 32 33 34 35 31 C 0.000000 32 H 15.005783 0.000000 33 H 13.458561 4.166983 0.000000 34 H 10.006821 5.504137 6.080868 0.000000 35 H 9.852801 7.879817 6.995921 4.191210 0.000000 36 H 8.646089 6.865156 4.864153 3.963002 5.178535 37 H 6.621947 9.745320 9.770877 5.004840 7.558313 38 H 4.582940 11.781751 11.257301 6.905232 8.589723 39 H 2.675688 14.045573 13.147747 9.024554 9.917440 40 H 2.676309 13.174764 11.220799 8.447949 7.758046 41 H 4.595886 10.705656 8.914686 6.104592 5.945667 42 H 11.092841 5.195702 2.573314 4.785292 6.272439 43 H 11.397462 4.810902 3.530623 4.753899 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552204 0.000000 38 H 6.591409 2.279771 0.000000 39 H 8.314116 4.705921 2.453797 0.000000 40 H 6.590856 6.321130 4.956573 4.303198 0.000000 41 H 4.194983 4.776263 4.296271 4.955356 2.475333 42 H 2.491764 7.491305 8.824326 10.690150 8.997953 43 H 3.227692 6.971419 8.519037 10.597531 9.610021 41 42 43 41 H 0.000000 42 H 6.657947 0.000000 43 H 7.235872 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258707 0.0643708 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8818355318 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8476872852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000022 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3243 240. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2832 1362. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001516 0.000000105 0.000000013 2 9 -0.000000570 -0.000001684 -0.000000128 3 9 -0.000001555 0.000000696 0.000000167 4 8 0.000000945 0.000000473 -0.000000043 5 1 0.000001029 0.000001190 0.000000025 6 7 -0.000000458 0.000001882 0.000000276 7 7 0.000001143 0.000001289 -0.000000051 8 7 -0.000000161 0.000001712 -0.000000491 9 7 0.000000390 -0.000000011 0.000000139 10 7 -0.000001026 -0.000001780 0.000000308 11 6 0.000000764 0.000001562 -0.000000645 12 6 0.000000143 0.000002609 0.000000410 13 6 0.000000389 0.000001599 0.000000097 14 6 0.000001711 0.000001085 -0.000000027 15 6 -0.000000845 -0.000000128 0.000000610 16 6 0.000000277 -0.000000738 -0.000000245 17 6 -0.000000201 -0.000000664 0.000000340 18 6 -0.000001573 -0.000000819 0.000000149 19 6 -0.000001610 -0.000000146 0.000000333 20 6 -0.000000031 0.000000355 -0.000000112 21 6 -0.000000699 0.000001098 -0.000001127 22 6 0.000000373 -0.000000252 -0.000000115 23 6 0.000000772 -0.000000986 0.000000225 24 6 0.000000486 -0.000000765 -0.000000205 25 6 0.000000213 -0.000001087 -0.000000077 26 6 0.000000370 -0.000001436 0.000000379 27 6 0.000000366 -0.000002009 -0.000000200 28 6 -0.000000438 -0.000001044 0.000000390 29 6 -0.000000827 -0.000001068 -0.000000053 30 6 -0.000000452 -0.000000124 0.000000300 31 6 -0.000000580 -0.000002123 -0.000000695 32 1 0.000001047 0.000001353 0.000000026 33 1 -0.000000710 0.000002335 0.000000012 34 1 0.000000590 -0.000000499 0.000000042 35 1 -0.000001693 -0.000001416 0.000000075 36 1 -0.000000404 0.000000779 0.000000042 37 1 0.000001718 -0.000001025 -0.000000221 38 1 0.000001174 -0.000001155 -0.000000053 39 1 0.000000744 -0.000001809 -0.000000149 40 1 -0.000001443 -0.000001020 0.000000060 41 1 -0.000001013 -0.000000541 0.000000246 42 1 -0.000000352 0.000001921 0.000000005 43 1 0.000000480 0.000002287 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002609 RMS 0.000000940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000739 RMS 0.000000189 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -8.87D-11 DEPred=-1.03D-10 R= 8.59D-01 Trust test= 8.59D-01 RLast= 8.11D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00226 0.00595 0.01040 0.01087 Eigenvalues --- 0.01228 0.01461 0.01536 0.01648 0.01785 Eigenvalues --- 0.01832 0.01879 0.01925 0.02022 0.02093 Eigenvalues --- 0.02099 0.02151 0.02157 0.02182 0.02188 Eigenvalues --- 0.02189 0.02213 0.02216 0.02233 0.02365 Eigenvalues --- 0.02414 0.02443 0.02499 0.02571 0.02665 Eigenvalues --- 0.02901 0.03217 0.04345 0.04833 0.05395 Eigenvalues --- 0.05501 0.05800 0.06635 0.06663 0.07218 Eigenvalues --- 0.07788 0.08255 0.09210 0.09929 0.12288 Eigenvalues --- 0.13071 0.15001 0.15726 0.15887 0.15961 Eigenvalues --- 0.15997 0.16001 0.16005 0.16055 0.16103 Eigenvalues --- 0.16466 0.17593 0.18196 0.19711 0.20864 Eigenvalues --- 0.21960 0.22223 0.22851 0.22901 0.23751 Eigenvalues --- 0.23993 0.24118 0.24251 0.24556 0.24894 Eigenvalues --- 0.24983 0.25004 0.25698 0.25897 0.27042 Eigenvalues --- 0.28502 0.29961 0.30536 0.31099 0.31563 Eigenvalues --- 0.32486 0.33203 0.34421 0.34724 0.34970 Eigenvalues --- 0.35054 0.35138 0.35248 0.35362 0.35413 Eigenvalues --- 0.35441 0.35474 0.35566 0.35666 0.35753 Eigenvalues --- 0.35960 0.35983 0.36301 0.40058 0.41702 Eigenvalues --- 0.42428 0.42679 0.44123 0.45791 0.46628 Eigenvalues --- 0.46700 0.47871 0.48116 0.48979 0.49539 Eigenvalues --- 0.50472 0.51205 0.51681 0.52294 0.53625 Eigenvalues --- 0.54647 0.56638 0.56748 0.58002 0.60495 Eigenvalues --- 0.64380 0.67671 1.28522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.48283156D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72688231D-03 Quartic linear search produced a step of 0.00603. Iteration 1 RMS(Cart)= 0.00006545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84819 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 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0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86626 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 0.00000 0.00000 2.27723 A8 1.94933 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 -0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 -0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 -0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 -0.00000 -0.00000 -0.00000 1.89025 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 -0.00000 0.00000 0.00000 1.87529 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 -0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 -0.00000 -0.00001 -0.00001 2.00412 A23 2.00836 -0.00000 -0.00000 -0.00001 -0.00001 2.00836 A24 2.11400 -0.00000 0.00000 0.00001 0.00001 2.11400 A25 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-3.13889 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-7.678525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727237 5.241069 7.313614 2 9 0 -1.081358 8.017267 3.887016 3 9 0 3.942497 9.708325 4.066161 4 8 0 3.113840 5.632725 4.849581 5 1 0 3.282112 5.418382 3.910294 6 7 0 5.206187 7.486931 0.927374 7 7 0 4.349442 6.049114 2.434123 8 7 0 4.957282 7.084166 3.061964 9 7 0 2.067212 7.504654 8.473884 10 7 0 -0.540690 9.411127 15.373756 11 6 0 4.522814 6.339643 1.157259 12 6 0 5.457031 7.928627 2.149158 13 6 0 4.960873 7.153975 4.513222 14 6 0 3.562659 6.916462 5.053982 15 6 0 2.450307 8.030531 4.955661 16 6 0 1.092438 7.559664 4.617372 17 6 0 0.153135 8.435639 4.211390 18 6 0 0.395743 9.854206 4.353711 19 6 0 1.685464 10.264695 4.333274 20 6 0 2.693523 9.394619 4.472810 21 6 0 3.119584 7.537837 6.307041 22 6 0 2.338293 6.871674 7.369261 23 6 0 1.066939 5.465417 8.879546 24 6 0 1.346026 6.720189 9.346113 25 6 0 0.942471 7.281824 10.649987 26 6 0 0.409431 6.470483 11.659598 27 6 0 0.024236 7.012965 12.874884 28 6 0 0.174478 8.386499 13.099207 29 6 0 0.712538 9.206942 12.101687 30 6 0 1.092125 8.653170 10.889122 31 6 0 -0.220949 8.953135 14.357142 32 1 0 4.143350 5.700665 0.373271 33 1 0 5.982808 8.833431 2.414333 34 1 0 0.856100 6.508123 4.713492 35 1 0 -0.443095 10.491963 4.627711 36 1 0 3.765507 8.310073 6.711939 37 1 0 0.508865 4.673433 9.356964 38 1 0 0.301420 5.402459 11.507024 39 1 0 -0.386182 6.377543 13.651208 40 1 0 0.829555 10.270197 12.277620 41 1 0 1.509174 9.282336 10.112090 42 1 0 5.360786 8.119982 4.807243 43 1 0 5.603792 6.363832 4.908912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228485 0.000000 3 F 5.950605 5.303856 0.000000 4 O 2.854387 4.920596 4.232131 0.000000 5 H 3.745886 5.078841 4.343272 0.978017 0.000000 6 N 7.611244 6.969502 4.047652 4.816606 4.108378 7 N 5.598065 5.956351 4.027279 2.744909 1.927718 8 N 5.648603 6.165758 2.987375 2.949666 2.510119 9 N 2.566248 5.587095 5.272654 4.211309 5.162836 10 N 9.354078 11.583625 12.167539 11.763936 12.726618 11 C 6.850023 6.455443 4.488484 4.014745 3.157098 12 C 6.914184 6.765984 3.022588 4.248999 3.759416 13 C 4.685916 6.135631 2.785974 2.416375 2.488784 14 C 3.358817 4.913296 2.985727 1.375208 1.905512 15 C 3.723421 3.689830 2.415126 2.490181 2.933942 16 C 3.612280 2.338420 3.611567 2.802335 3.143203 17 C 4.723015 1.343215 4.000011 4.126669 4.357178 18 C 5.640473 2.402910 3.561380 5.045279 5.310771 19 C 5.841318 3.592406 2.339893 4.874626 5.120054 20 C 5.124046 4.060786 1.350449 3.804007 4.058735 21 C 2.868268 4.871785 3.226414 2.398682 3.203577 22 C 1.742227 5.013225 4.640100 2.912946 3.868760 23 C 1.714196 6.004372 7.031343 4.523098 5.440834 24 C 2.542473 6.113620 6.599130 4.952428 5.915341 25 C 3.988975 7.097502 7.631175 6.409296 7.373588 26 C 4.704854 8.063996 8.979224 7.375093 8.331322 27 C 6.080095 9.111132 10.010561 8.709547 9.670591 28 C 6.765935 9.304725 9.876290 9.180384 10.144123 29 C 6.299476 8.492008 8.674889 8.434117 9.383753 30 C 4.982977 7.359205 7.469322 7.048864 7.997746 31 C 8.196715 10.547023 11.126944 10.608471 11.571627 32 H 7.363232 6.708996 5.453357 4.593675 3.651294 33 H 7.417405 7.262050 2.767100 4.940235 4.603718 34 H 3.020751 2.591201 4.492903 2.425332 2.778164 35 H 6.284608 2.660851 4.490306 6.026044 6.335068 36 H 3.733007 5.617653 2.997761 3.325844 4.055215 37 H 2.445796 6.605329 8.070474 5.293641 6.157277 38 H 4.432120 8.173972 9.336186 7.230787 8.160581 39 H 6.776667 9.925292 11.031985 9.501240 10.452836 40 H 7.123153 8.895477 8.799669 9.049855 9.978341 41 H 4.920453 6.860234 6.531140 6.602168 7.519025 42 H 5.269982 6.508348 2.254679 3.352164 3.524777 43 H 4.697964 6.961994 3.828284 2.595746 2.698391 6 7 8 9 10 6 N 0.000000 7 N 2.252026 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173328 6.618602 6.149650 0.000000 10 N 15.666112 14.235541 13.682933 7.618663 0.000000 11 C 1.355033 1.320926 2.090689 7.805142 15.400710 12 C 1.323168 2.200120 1.340179 7.188379 14.596591 13 C 3.609618 2.432534 1.452940 4.917631 12.381968 14 C 4.478338 2.869666 2.437464 3.778632 11.382380 15 C 4.910954 3.727047 3.281252 3.577877 10.926519 16 C 5.526690 4.201954 4.193139 3.978177 11.036069 17 C 6.100667 5.144237 5.121278 4.764376 11.226370 18 C 6.362715 5.813371 5.490844 5.028919 11.068632 19 C 5.631307 5.336167 4.736749 4.990813 11.294981 20 C 4.745827 4.253319 3.528922 4.469096 11.370621 21 C 5.770383 4.327626 3.756791 2.409107 9.955508 22 C 7.078224 5.392301 5.045499 1.301669 8.877461 23 C 9.190045 7.256653 7.183270 2.307292 7.767102 24 C 9.293217 7.566139 7.257008 1.377054 6.865372 25 C 10.618405 8.979279 8.586959 2.459699 5.389592 26 C 11.799265 10.040450 9.745710 3.737181 4.831676 27 C 13.031510 11.342218 10.983324 4.876916 3.509228 28 C 13.201546 11.689213 11.194531 5.074810 2.595169 29 C 12.166206 10.800960 10.209829 4.230116 3.509802 30 C 10.840758 9.427525 8.869363 2.846622 4.832445 31 C 14.558922 13.095044 12.565355 6.476611 1.159955 32 H 2.151138 2.100238 3.131394 8.554803 16.146898 33 H 2.151105 3.228111 2.128628 7.335918 14.520206 34 H 5.849445 4.196385 4.458594 4.074361 11.136413 35 H 7.391691 6.893413 6.574855 5.478933 10.800704 36 H 6.017832 4.873667 4.030569 2.576307 9.735643 37 H 10.051795 8.035437 8.076327 3.350237 7.729754 38 H 11.846128 9.956012 9.788985 4.091110 5.632955 39 H 13.942786 12.180189 11.882088 5.839024 3.491945 40 H 12.479164 11.273934 10.588542 4.862965 3.493083 41 H 10.062326 8.801820 8.150195 2.480984 5.648332 42 H 3.934214 3.308023 2.069234 4.966942 12.171511 43 H 4.155969 2.792315 2.085203 5.149554 12.512139 11 12 13 14 15 11 C 0.000000 12 C 2.093202 0.000000 13 C 3.481023 2.536742 0.000000 14 C 4.054512 3.612634 1.517839 0.000000 15 C 4.645669 4.114272 2.695745 1.577385 0.000000 16 C 5.022780 5.027712 3.891044 2.589658 1.476471 17 C 5.728439 5.713246 4.984788 3.826581 2.448480 18 C 6.293026 5.846755 5.306326 4.376080 2.812360 19 C 5.791689 4.944926 4.520759 3.905631 2.442098 20 C 4.865395 3.896854 3.187945 2.689688 1.467323 21 C 5.470373 4.785851 2.599131 1.467167 1.586476 22 C 6.606372 6.171965 3.887747 2.619464 2.679731 23 C 8.505355 8.404668 6.089231 4.792608 4.887780 24 C 8.791708 8.375969 6.050795 4.834705 4.713014 25 C 10.189133 9.646953 7.336469 6.189842 5.937969 26 C 11.279901 10.865216 8.500205 7.333206 7.179255 27 C 12.569539 12.057981 9.711213 8.584653 8.344780 28 C 12.872753 12.166289 9.906959 8.852481 8.463064 29 C 11.938178 11.099421 8.935761 7.939750 7.447783 30 C 10.575026 9.796139 7.607029 6.570278 6.118684 31 C 14.267814 13.502738 11.269029 10.247561 9.817059 32 H 1.080242 3.137410 4.463143 4.870772 5.412297 33 H 3.151317 1.079551 2.875805 4.061975 4.425105 34 H 5.110770 5.455475 4.160095 2.758285 2.217627 35 H 7.344797 6.893867 6.352805 5.386277 3.812870 36 H 5.942270 4.881160 2.756777 2.175344 2.211878 37 H 9.280259 9.329153 7.031024 5.733453 5.866069 38 H 11.216778 10.978684 8.584380 7.387126 7.378674 39 H 13.423801 12.994082 10.615867 9.476079 9.294653 40 H 12.359281 11.379026 9.330836 8.420115 7.826495 41 H 9.895983 8.990351 6.913138 5.949674 5.389018 42 H 4.146588 2.666702 1.086070 2.177752 2.915633 43 H 3.904356 3.175904 1.092814 2.119592 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412431 1.446184 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439556 2.727922 2.346315 1.338912 0.000000 21 C 2.639087 3.741340 4.074356 3.658991 2.644536 22 C 3.098125 4.146451 4.665034 4.599565 3.857573 23 C 4.748963 5.607936 6.339965 6.639597 6.124029 24 C 4.809367 5.543568 5.970693 6.148764 5.719913 25 C 6.040871 6.588617 6.823426 7.024986 6.759260 26 C 7.158614 7.707356 8.051444 8.348613 8.088113 27 C 8.344246 8.780475 8.990053 9.289377 9.131934 28 C 8.571337 8.887978 8.870559 9.091330 9.043042 29 C 7.672862 7.947618 7.781416 7.900232 7.884115 30 C 6.366365 6.746935 6.681244 6.777035 6.654568 31 C 9.926220 10.165826 10.062845 10.287494 10.314507 32 H 5.547642 6.175197 6.865884 6.523281 5.705569 33 H 5.512856 6.113325 6.001538 4.919148 3.920671 34 H 1.082050 2.112247 3.396711 3.865779 3.430147 35 H 3.310037 2.181119 1.088788 2.160811 3.326639 36 H 3.477876 4.395196 4.393278 3.715531 2.709075 37 H 5.579840 6.384174 7.203176 7.608157 7.135635 38 H 7.262681 7.902433 8.425961 8.776082 8.434433 39 H 9.230055 9.676611 9.957010 10.306579 10.140528 40 H 8.129913 8.299832 7.946670 7.990322 8.071930 41 H 5.773491 6.113428 5.892851 5.864370 5.763399 42 H 4.309154 5.251125 5.278719 4.281640 2.975036 43 H 4.676251 5.872699 6.294023 5.558902 4.224396 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889223 2.423811 0.000000 24 C 3.612480 2.217090 1.367489 0.000000 25 C 4.864827 3.588831 2.539545 1.475933 0.000000 26 C 6.093770 4.721065 3.028393 2.508341 1.400614 27 C 7.279645 5.973836 4.409633 3.779560 2.421902 28 C 7.451670 6.309443 5.209102 4.270226 2.794423 29 C 6.492896 5.521994 4.950435 3.765427 2.422062 30 C 5.133227 4.137159 3.768395 2.486315 1.400062 31 C 8.829855 7.727398 6.620188 5.705424 4.229636 32 H 6.295468 7.319382 9.048556 9.453906 10.879181 33 H 5.002978 6.456182 8.792512 8.603203 9.779492 34 H 2.953484 3.063033 4.299732 4.663280 5.987324 35 H 4.923382 5.325290 6.754589 6.300044 6.963663 36 H 1.085130 2.130260 4.480275 3.914141 4.953287 37 H 4.931804 3.482819 1.080098 2.211371 2.943403 38 H 6.288220 4.840302 2.737448 2.738092 2.162746 39 H 8.220308 6.865114 5.070729 4.653149 3.404464 40 H 6.953979 6.157779 5.889751 4.632821 3.404748 41 H 4.484986 3.744576 4.035296 2.679168 2.147681 42 H 2.758854 4.154236 6.485946 6.219249 7.373037 43 H 3.082911 4.120037 6.095582 6.159895 7.451883 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425928 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386024 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912848 13.227984 13.598348 12.712992 11.340651 33 H 11.050836 12.175459 12.169756 11.034495 9.786384 34 H 6.960554 8.219196 8.620505 7.866998 6.541815 35 H 8.145338 8.963129 8.751035 7.671185 6.703979 36 H 6.255132 7.325401 7.327928 6.258944 4.971272 37 H 2.922567 4.252533 5.282334 5.303554 4.304185 38 H 1.084260 2.131104 3.384620 3.872562 3.402079 39 H 2.146660 1.083920 2.157533 3.407888 3.872079 40 H 3.872503 3.408052 2.156953 1.084046 2.147474 41 H 3.392747 3.871448 3.392168 2.144483 1.083308 42 H 8.613451 9.736072 9.783940 8.717603 7.449497 43 H 8.518481 9.747284 10.032426 9.151156 7.833206 31 32 33 34 35 31 C 0.000000 32 H 15.005809 0.000000 33 H 13.458514 4.166985 0.000000 34 H 10.006902 5.504136 6.080816 0.000000 35 H 9.852876 7.879865 6.995856 4.191211 0.000000 36 H 8.646068 6.865164 4.864127 3.963012 5.178511 37 H 6.621952 9.745328 9.770862 5.004847 7.558264 38 H 4.582940 11.781757 11.257298 6.905232 8.589662 39 H 2.675690 14.045584 13.147729 9.024582 9.917419 40 H 2.676307 13.174800 11.220728 8.448073 7.758216 41 H 4.595885 10.705692 8.914616 6.104722 5.945836 42 H 11.092812 5.195705 2.573312 4.785298 6.272445 43 H 11.397418 4.810896 3.530651 4.753902 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552209 0.000000 38 H 6.591431 2.279752 0.000000 39 H 8.314124 4.705915 2.453795 0.000000 40 H 6.590805 6.321142 4.956573 4.303198 0.000000 41 H 4.194922 4.776277 4.296272 4.955356 2.475332 42 H 2.491769 7.491315 8.824352 10.690157 8.997889 43 H 3.227701 6.971434 8.519065 10.597534 9.609937 41 42 43 41 H 0.000000 42 H 6.657882 0.000000 43 H 7.235788 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258692 0.0643706 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8811953330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8470470966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000005 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001157 -0.000000714 -0.000000166 2 9 -0.000000222 -0.000001679 -0.000000024 3 9 -0.000001168 0.000000824 0.000000052 4 8 0.000001612 0.000000358 -0.000001200 5 1 0.000001083 0.000001571 0.000001091 6 7 0.000000658 0.000002813 -0.000000561 7 7 0.000000105 0.000000884 0.000000615 8 7 0.000000356 0.000001244 -0.000001282 9 7 0.000000224 0.000000344 0.000000256 10 7 -0.000001274 -0.000001524 0.000000594 11 6 0.000000995 0.000002115 0.000001007 12 6 -0.000000382 0.000002037 -0.000000697 13 6 0.000000207 0.000002157 -0.000000416 14 6 -0.000000021 -0.000000548 0.000000367 15 6 0.000000637 0.000000899 0.000000074 16 6 -0.000000281 -0.000000179 -0.000000036 17 6 -0.000000584 -0.000001636 0.000000219 18 6 -0.000001379 -0.000000147 -0.000000038 19 6 -0.000001773 0.000000449 -0.000000123 20 6 -0.000000828 -0.000000562 0.000000785 21 6 0.000000131 0.000001220 -0.000000899 22 6 -0.000000031 -0.000000241 0.000000318 23 6 0.000001535 -0.000000981 -0.000000227 24 6 0.000000340 -0.000000499 -0.000000095 25 6 0.000000079 -0.000000698 -0.000000214 26 6 0.000000684 -0.000001685 -0.000000141 27 6 -0.000000005 -0.000001742 0.000000581 28 6 -0.000000572 -0.000001263 -0.000000036 29 6 -0.000000742 -0.000000425 0.000000079 30 6 -0.000000458 -0.000000838 0.000000043 31 6 -0.000000245 -0.000002537 -0.000000451 32 1 0.000000997 0.000001481 0.000000249 33 1 -0.000000703 0.000002077 0.000000247 34 1 0.000000707 -0.000000505 -0.000000072 35 1 -0.000001655 -0.000001662 0.000000106 36 1 -0.000000527 0.000000575 0.000000224 37 1 0.000001796 -0.000000874 -0.000000314 38 1 0.000001211 -0.000000969 0.000000005 39 1 0.000000785 -0.000001701 -0.000000222 40 1 -0.000001470 -0.000001200 0.000000086 41 1 -0.000000998 -0.000000569 0.000000214 42 1 -0.000000370 0.000002020 0.000000085 43 1 0.000000388 0.000002312 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002813 RMS 0.000000984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001353 RMS 0.000000273 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -6.46D-11 DEPred=-7.68D-11 R= 8.41D-01 Trust test= 8.41D-01 RLast= 2.15D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00174 0.00195 0.00410 0.01021 0.01085 Eigenvalues --- 0.01254 0.01460 0.01545 0.01615 0.01798 Eigenvalues --- 0.01844 0.01878 0.02000 0.02022 0.02098 Eigenvalues --- 0.02109 0.02152 0.02157 0.02187 0.02189 Eigenvalues --- 0.02203 0.02212 0.02218 0.02233 0.02386 Eigenvalues --- 0.02419 0.02452 0.02500 0.02588 0.02625 Eigenvalues --- 0.02875 0.03240 0.04200 0.04850 0.05342 Eigenvalues --- 0.05595 0.05787 0.06647 0.06716 0.07221 Eigenvalues --- 0.07873 0.08092 0.09207 0.09903 0.12136 Eigenvalues --- 0.13013 0.15165 0.15855 0.15865 0.15960 Eigenvalues --- 0.15996 0.16001 0.16004 0.16020 0.16096 Eigenvalues --- 0.16551 0.17616 0.18264 0.20012 0.20897 Eigenvalues --- 0.21947 0.22279 0.22738 0.22931 0.23785 Eigenvalues --- 0.23994 0.24125 0.24233 0.24541 0.24915 Eigenvalues --- 0.24991 0.25009 0.25814 0.25920 0.26693 Eigenvalues --- 0.28662 0.29886 0.30521 0.31194 0.32281 Eigenvalues --- 0.32720 0.33236 0.34425 0.34753 0.34983 Eigenvalues --- 0.35037 0.35143 0.35251 0.35356 0.35408 Eigenvalues --- 0.35433 0.35464 0.35565 0.35728 0.35777 Eigenvalues --- 0.35956 0.35995 0.36850 0.40117 0.41094 Eigenvalues --- 0.41998 0.42546 0.43652 0.45841 0.46290 Eigenvalues --- 0.46663 0.47850 0.48183 0.48960 0.49445 Eigenvalues --- 0.50063 0.51226 0.51375 0.52249 0.53422 Eigenvalues --- 0.54499 0.56660 0.56789 0.57982 0.60684 Eigenvalues --- 0.64371 0.69779 1.28452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.55634119D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65712 0.34288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84819 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 0.00000 -0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53257 0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 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-0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13889 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.297132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727253 5.241064 7.313622 2 9 0 -1.081355 8.017262 3.887016 3 9 0 3.942500 9.708317 4.066158 4 8 0 3.113842 5.632725 4.849583 5 1 0 3.282103 5.418390 3.910293 6 7 0 5.206196 7.486928 0.927371 7 7 0 4.349409 6.049134 2.434118 8 7 0 4.957276 7.084169 3.061961 9 7 0 2.067210 7.504657 8.473885 10 7 0 -0.540696 9.411128 15.373756 11 6 0 4.522792 6.339659 1.157255 12 6 0 5.457050 7.928617 2.149156 13 6 0 4.960872 7.153977 4.513219 14 6 0 3.562661 6.916461 5.053985 15 6 0 2.450310 8.030530 4.955665 16 6 0 1.092439 7.559663 4.617380 17 6 0 0.153137 8.435636 4.211389 18 6 0 0.395747 9.854204 4.353699 19 6 0 1.685468 10.264693 4.333262 20 6 0 2.693526 9.394616 4.472809 21 6 0 3.119588 7.537837 6.307045 22 6 0 2.338297 6.871674 7.369264 23 6 0 1.066952 5.465413 8.879553 24 6 0 1.346028 6.720189 9.346116 25 6 0 0.942468 7.281825 10.649988 26 6 0 0.409430 6.470482 11.659599 27 6 0 0.024233 7.012964 12.874885 28 6 0 0.174472 8.386498 13.099207 29 6 0 0.712529 9.206944 12.101687 30 6 0 1.092118 8.653172 10.889122 31 6 0 -0.220954 8.953133 14.357143 32 1 0 4.143312 5.700691 0.373268 33 1 0 5.982852 8.833406 2.414335 34 1 0 0.856101 6.508123 4.713507 35 1 0 -0.443093 10.491963 4.627690 36 1 0 3.765513 8.310072 6.711941 37 1 0 0.508883 4.673427 9.356972 38 1 0 0.301423 5.402459 11.507026 39 1 0 -0.386182 6.377541 13.651210 40 1 0 0.829544 10.270198 12.277620 41 1 0 1.509165 9.282339 10.112091 42 1 0 5.360786 8.119983 4.807240 43 1 0 5.603792 6.363833 4.908906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228497 0.000000 3 F 5.950604 5.303855 0.000000 4 O 2.854386 4.920593 4.232125 0.000000 5 H 3.745885 5.078823 4.343257 0.978016 0.000000 6 N 7.611252 6.969509 4.047651 4.816613 4.108382 7 N 5.598057 5.956311 4.027251 2.744903 1.927711 8 N 5.648603 6.165748 2.987362 2.949667 2.510118 9 N 2.566249 5.587092 5.272655 4.211311 5.162833 10 N 9.354078 11.583626 12.167545 11.763937 12.726615 11 C 6.850022 6.455417 4.488464 4.014745 3.157097 12 C 6.914191 6.766000 3.022596 4.249006 3.759419 13 C 4.685914 6.135625 2.785964 2.416375 2.488784 14 C 3.358815 4.913294 2.985722 1.375208 1.905508 15 C 3.723425 3.689830 2.415124 2.490181 2.933932 16 C 3.612286 2.338420 3.611565 2.802335 3.143191 17 C 4.723026 1.343215 4.000010 4.126667 4.357162 18 C 5.640488 2.402911 3.561380 5.045278 5.310754 19 C 5.841330 3.592408 2.339892 4.874625 5.120039 20 C 5.124051 4.060786 1.350448 3.804005 4.058722 21 C 2.868268 4.871787 3.226413 2.398683 3.203573 22 C 1.742228 5.013227 4.640100 2.912947 3.868758 23 C 1.714196 6.004381 7.031343 4.523098 5.440832 24 C 2.542473 6.113621 6.599131 4.952429 5.915339 25 C 3.988975 7.097501 7.631178 6.409298 7.373586 26 C 4.704853 8.063996 8.979227 7.375094 8.331320 27 C 6.080095 9.111133 10.010566 8.709548 9.670589 28 C 6.765935 9.304725 9.876296 9.180385 10.144121 29 C 6.299478 8.492008 8.674896 8.434119 9.383751 30 C 4.982978 7.359203 7.469328 7.048866 7.997744 31 C 8.196715 10.547024 11.126951 10.608472 11.571624 32 H 7.363228 6.708954 5.453331 4.593672 3.651290 33 H 7.417416 7.262086 2.767133 4.940244 4.603723 34 H 3.020752 2.591201 4.492901 2.425332 2.778157 35 H 6.284629 2.660850 4.490306 6.026045 6.335052 36 H 3.733006 5.617657 2.997763 3.325844 4.055211 37 H 2.445795 6.605340 8.070474 5.293640 6.157275 38 H 4.432119 8.173973 9.336187 7.230787 8.160580 39 H 6.776666 9.925293 11.031989 9.501240 10.452834 40 H 7.123155 8.895476 8.799677 9.049857 9.978339 41 H 4.920456 6.860232 6.531148 6.602171 7.519023 42 H 5.269980 6.508345 2.254671 3.352164 3.524775 43 H 4.697960 6.961988 3.828274 2.595744 2.698394 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173336 6.618592 6.149652 0.000000 10 N 15.666121 14.235532 13.682936 7.618663 0.000000 11 C 1.355033 1.320926 2.090687 7.805138 15.400705 12 C 1.323168 2.200120 1.340179 7.188391 14.596604 13 C 3.609618 2.432534 1.452940 4.917635 12.381973 14 C 4.478346 2.869657 2.437466 3.778633 11.382380 15 C 4.910964 3.727025 3.281249 3.577874 10.926517 16 C 5.526704 4.201926 4.193136 3.978170 11.036063 17 C 6.100674 5.144199 5.121269 4.764375 11.226372 18 C 6.362715 5.813329 5.490832 5.028926 11.068645 19 C 5.631305 5.336129 4.736736 4.990820 11.294994 20 C 4.745832 4.253289 3.528913 4.469097 11.370625 21 C 5.770391 4.327615 3.756791 2.409108 9.955509 22 C 7.078232 5.392292 5.045500 1.301669 8.877461 23 C 9.190052 7.256644 7.183270 2.307292 7.767102 24 C 9.293226 7.566130 7.257010 1.377054 6.865372 25 C 10.618414 8.979270 8.586961 2.459699 5.389591 26 C 11.799273 10.040442 9.745712 3.737181 4.831676 27 C 13.031519 11.342210 10.983327 4.876917 3.509229 28 C 13.201556 11.689204 11.194534 5.074811 2.595169 29 C 12.166217 10.800951 10.209833 4.230117 3.509801 30 C 10.840768 9.427516 8.869367 2.846623 4.832445 31 C 14.558931 13.095035 12.565358 6.476612 1.159956 32 H 2.151139 2.100237 3.131393 8.554794 16.146886 33 H 2.151106 3.228110 2.128627 7.335937 14.520229 34 H 5.849462 4.196366 4.458595 4.074348 11.136400 35 H 7.391688 6.893371 6.574842 5.478945 10.800726 36 H 6.017839 4.873658 4.030570 2.576310 9.735646 37 H 10.051801 8.035429 8.076326 3.350237 7.729755 38 H 11.846135 9.956005 9.788986 4.091111 5.632956 39 H 13.942794 12.180181 11.882090 5.839025 3.491946 40 H 12.479175 11.273924 10.588547 4.862965 3.493082 41 H 10.062337 8.801811 8.150200 2.480985 5.648330 42 H 3.934214 3.308022 2.069235 4.966946 12.171516 43 H 4.155965 2.792326 2.085203 5.149560 12.512147 11 12 13 14 15 11 C 0.000000 12 C 2.093201 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054510 3.612645 1.517839 0.000000 15 C 4.645659 4.114288 2.695743 1.577385 0.000000 16 C 5.022767 5.027731 3.891041 2.589658 1.476470 17 C 5.728415 5.713262 4.984783 3.826579 2.448481 18 C 6.292995 5.846767 5.306321 4.376080 2.812361 19 C 5.791660 4.944937 4.520754 3.905631 2.442100 20 C 4.865375 3.896869 3.187939 2.689687 1.467322 21 C 5.470369 4.785862 2.599132 1.467167 1.586476 22 C 6.606369 6.171976 3.887749 2.619464 2.679731 23 C 8.505352 8.404676 6.089231 4.792606 4.887781 24 C 8.791704 8.375979 6.050798 4.834705 4.713012 25 C 10.189130 9.646965 7.336474 6.189842 5.937967 26 C 11.279898 10.865227 8.500208 7.333206 7.179253 27 C 12.569536 12.057993 9.711218 8.584653 8.344779 28 C 12.872748 12.166302 9.906964 8.852482 8.463062 29 C 11.938174 11.099436 8.935767 7.939752 7.447782 30 C 10.575022 9.796154 7.607036 6.570280 6.118683 31 C 14.267810 13.502752 11.269034 10.247562 9.817058 32 H 1.080242 3.137409 4.463142 4.870766 5.412280 33 H 3.151316 1.079551 2.875802 4.061989 4.425135 34 H 5.110766 5.455495 4.160094 2.758284 2.217626 35 H 7.344764 6.893878 6.352802 5.386279 3.812872 36 H 5.942266 4.881169 2.756777 2.175343 2.211879 37 H 9.280256 9.329160 7.031022 5.733451 5.866070 38 H 11.216776 10.978693 8.584383 7.387125 7.378672 39 H 13.423798 12.994093 10.615871 9.476079 9.294652 40 H 12.359277 11.379042 9.330843 8.420118 7.826494 41 H 9.895979 8.990367 6.913145 5.949678 5.389017 42 H 4.146586 2.666703 1.086070 2.177752 2.915631 43 H 3.904360 3.175894 1.092813 2.119590 3.567144 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412431 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439556 2.727922 2.346315 1.338913 0.000000 21 C 2.639086 3.741343 4.074362 3.658998 2.644537 22 C 3.098122 4.146453 4.665043 4.599573 3.857574 23 C 4.748963 5.607944 6.339981 6.639609 6.124032 24 C 4.809362 5.543569 5.970704 6.148774 5.719915 25 C 6.040864 6.588617 6.823437 7.024996 6.759262 26 C 7.158608 7.707357 8.051456 8.348624 8.088115 27 C 8.344240 8.780477 8.990066 9.289390 9.131937 28 C 8.571331 8.887979 8.870571 9.091343 9.043046 29 C 7.672856 7.947618 7.781427 7.900245 7.884120 30 C 6.366358 6.746935 6.681255 6.777047 6.654571 31 C 9.926215 10.165828 10.062859 10.287508 10.314512 32 H 5.547620 6.175159 6.865839 6.523240 5.705541 33 H 5.512890 6.113362 6.001575 4.919184 3.920707 34 H 1.082050 2.112246 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160812 3.326640 36 H 3.477876 4.395200 4.393287 3.715541 2.709078 37 H 5.579842 6.384183 7.203193 7.608171 7.135638 38 H 7.262676 7.902434 8.425973 8.776092 8.434435 39 H 9.230050 9.676613 9.957023 10.306592 10.140531 40 H 8.129907 8.299832 7.946682 7.990335 8.071935 41 H 5.773485 6.113428 5.892861 5.864381 5.763403 42 H 4.309152 5.251122 5.278716 4.281635 2.975032 43 H 4.676249 5.872694 6.294019 5.558897 4.224391 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423811 0.000000 24 C 3.612480 2.217089 1.367489 0.000000 25 C 4.864828 3.588831 2.539545 1.475933 0.000000 26 C 6.093771 4.721065 3.028392 2.508341 1.400615 27 C 7.279646 5.973836 4.409633 3.779560 2.421902 28 C 7.451672 6.309443 5.209102 4.270226 2.794423 29 C 6.492899 5.521995 4.950436 3.765427 2.422062 30 C 5.133229 4.137160 3.768396 2.486315 1.400062 31 C 8.829857 7.727398 6.620188 5.705424 4.229636 32 H 6.295460 7.319375 9.048549 9.453897 10.879171 33 H 5.002996 6.456199 8.792525 8.603220 9.779512 34 H 2.953480 3.063025 4.299726 4.663268 5.987310 35 H 4.923392 5.325303 6.754612 6.300061 6.963680 36 H 1.085130 2.130260 4.480274 3.914142 4.953290 37 H 4.931803 3.482818 1.080098 2.211371 2.943403 38 H 6.288220 4.840302 2.737447 2.738092 2.162746 39 H 8.220309 6.865114 5.070728 4.653149 3.404464 40 H 6.953982 6.157780 5.889752 4.632822 3.404749 41 H 4.484990 3.744578 4.035297 2.679168 2.147681 42 H 2.758854 4.154237 6.485945 6.219252 7.373042 43 H 3.082912 4.120039 6.095581 6.159900 7.451890 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912839 13.227975 13.598338 12.712981 11.340640 33 H 11.050853 12.175478 12.169778 11.034520 9.786408 34 H 6.960541 8.219183 8.620492 7.866985 6.541801 35 H 8.145358 8.963150 8.751056 7.671204 6.703996 36 H 6.255134 7.325404 7.327932 6.258950 4.971278 37 H 2.922566 4.252532 5.282334 5.303555 4.304185 38 H 1.084260 2.131103 3.384620 3.872562 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872079 40 H 3.872504 3.408053 2.156954 1.084046 2.147474 41 H 3.392747 3.871449 3.392167 2.144482 1.083308 42 H 8.613455 9.736077 9.783946 8.717610 7.449504 43 H 8.518488 9.747291 10.032434 9.151165 7.833215 31 32 33 34 35 31 C 0.000000 32 H 15.005797 0.000000 33 H 13.458537 4.166985 0.000000 34 H 10.006890 5.504123 6.080847 0.000000 35 H 9.852898 7.879816 6.995892 4.191210 0.000000 36 H 8.646072 6.865157 4.864143 3.963008 5.178524 37 H 6.621952 9.745321 9.770873 5.004842 7.558289 38 H 4.582939 11.781750 11.257312 6.905221 8.589681 39 H 2.675690 14.045575 13.147746 9.024570 9.917440 40 H 2.676308 13.174788 11.220755 8.448060 7.758235 41 H 4.595884 10.705681 8.914644 6.104710 5.945852 42 H 11.092817 5.195703 2.573312 4.785297 6.272443 43 H 11.397426 4.810901 3.530632 4.753900 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552207 0.000000 38 H 6.591432 2.279750 0.000000 39 H 8.314126 4.705913 2.453795 0.000000 40 H 6.590811 6.321143 4.956573 4.303199 0.000000 41 H 4.194929 4.776278 4.296272 4.955356 2.475331 42 H 2.491769 7.491313 8.824354 10.690161 8.997897 43 H 3.227700 6.971432 8.519070 10.597540 9.609947 41 42 43 41 H 0.000000 42 H 6.657890 0.000000 43 H 7.235799 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258698 0.0643705 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8813691816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8472209430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000014 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2703 2502. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1989 744. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001249 -0.000000341 -0.000000178 2 9 -0.000000016 -0.000001556 0.000000133 3 9 -0.000000902 0.000001206 0.000000085 4 8 0.000001419 0.000000661 -0.000000205 5 1 0.000001096 0.000000916 0.000000013 6 7 0.000000119 0.000002326 0.000000155 7 7 0.000000567 0.000000979 0.000000300 8 7 0.000000386 0.000001641 -0.000000126 9 7 0.000000143 -0.000000024 -0.000000075 10 7 -0.000001070 -0.000001838 0.000000301 11 6 0.000001048 0.000002201 0.000000144 12 6 -0.000000371 0.000001938 -0.000000954 13 6 0.000000273 0.000001886 -0.000000237 14 6 0.000000159 -0.000000212 0.000000079 15 6 0.000000171 0.000000863 0.000000572 16 6 -0.000000276 -0.000000491 -0.000000110 17 6 -0.000000697 -0.000001388 -0.000000124 18 6 -0.000001035 -0.000000186 0.000000063 19 6 -0.000001666 -0.000000469 0.000000258 20 6 -0.000001491 0.000000283 -0.000000003 21 6 -0.000000014 0.000001087 -0.000000744 22 6 0.000000292 -0.000000086 0.000000255 23 6 0.000001332 -0.000000818 -0.000000133 24 6 0.000000413 -0.000000589 0.000000027 25 6 0.000000245 -0.000000867 -0.000000105 26 6 0.000000585 -0.000001307 -0.000000063 27 6 0.000000297 -0.000001543 0.000000132 28 6 -0.000000492 -0.000001258 0.000000164 29 6 -0.000000866 -0.000001016 0.000000086 30 6 -0.000000493 -0.000000794 0.000000134 31 6 -0.000000550 -0.000002041 -0.000000281 32 1 0.000001039 0.000001433 0.000000086 33 1 -0.000000737 0.000002285 0.000000151 34 1 0.000000635 -0.000000628 -0.000000057 35 1 -0.000001687 -0.000001514 0.000000170 36 1 -0.000000479 0.000000796 0.000000246 37 1 0.000001662 -0.000000998 -0.000000188 38 1 0.000001184 -0.000001194 -0.000000078 39 1 0.000000704 -0.000001746 -0.000000111 40 1 -0.000001466 -0.000001081 0.000000141 41 1 -0.000000955 -0.000000552 0.000000101 42 1 -0.000000370 0.000001956 0.000000031 43 1 0.000000615 0.000002082 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 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 0.000000640 RMS 0.000000123 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= -5.14D-11 DEPred=-5.30D-11 R= 9.70D-01 Trust test= 9.70D-01 RLast= 8.29D-05 DXMaxT set to 3.00D-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 1 1 1 0 Eigenvalues --- 0.00107 0.00171 0.00449 0.00995 0.01079 Eigenvalues --- 0.01240 0.01455 0.01557 0.01615 0.01796 Eigenvalues --- 0.01842 0.01879 0.01986 0.02007 0.02097 Eigenvalues --- 0.02109 0.02151 0.02156 0.02176 0.02188 Eigenvalues --- 0.02192 0.02212 0.02217 0.02241 0.02374 Eigenvalues --- 0.02429 0.02464 0.02499 0.02585 0.02640 Eigenvalues --- 0.02852 0.03248 0.04371 0.05149 0.05333 Eigenvalues --- 0.05630 0.05845 0.06702 0.06727 0.07314 Eigenvalues --- 0.07774 0.08092 0.09229 0.09946 0.12170 Eigenvalues --- 0.13022 0.15316 0.15851 0.15918 0.15962 Eigenvalues --- 0.15997 0.15999 0.16003 0.16038 0.16111 Eigenvalues --- 0.16542 0.17600 0.18080 0.20270 0.20918 Eigenvalues --- 0.21997 0.22401 0.22786 0.22920 0.23808 Eigenvalues --- 0.23990 0.24235 0.24344 0.24591 0.24931 Eigenvalues --- 0.24998 0.25004 0.25842 0.25917 0.27070 Eigenvalues --- 0.28937 0.29988 0.30702 0.31258 0.32261 Eigenvalues --- 0.33213 0.33876 0.34451 0.34793 0.34997 Eigenvalues --- 0.35063 0.35119 0.35265 0.35345 0.35400 Eigenvalues --- 0.35431 0.35492 0.35598 0.35747 0.35840 Eigenvalues --- 0.35957 0.36022 0.37493 0.40050 0.40908 Eigenvalues --- 0.42030 0.42552 0.44031 0.45842 0.46380 Eigenvalues --- 0.46668 0.47824 0.48094 0.48974 0.49563 Eigenvalues --- 0.50454 0.51290 0.51493 0.52469 0.53507 Eigenvalues --- 0.55147 0.56813 0.56949 0.57956 0.60780 Eigenvalues --- 0.64395 0.71089 1.28555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.30113503D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37011 0.62989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.100445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727239 5.241072 7.313620 2 9 0 -1.081353 8.017233 3.886981 3 9 0 3.942490 9.708319 4.066156 4 8 0 3.113849 5.632726 4.849590 5 1 0 3.282110 5.418392 3.910300 6 7 0 5.206205 7.486934 0.927379 7 7 0 4.349413 6.049141 2.434125 8 7 0 4.957279 7.084177 3.061968 9 7 0 2.067204 7.504661 8.473886 10 7 0 -0.540665 9.411120 15.373775 11 6 0 4.522800 6.339665 1.157263 12 6 0 5.457056 7.928623 2.149164 13 6 0 4.960872 7.153987 4.513226 14 6 0 3.562660 6.916466 5.053989 15 6 0 2.450302 8.030528 4.955660 16 6 0 1.092437 7.559651 4.617366 17 6 0 0.153134 8.435617 4.211364 18 6 0 0.395733 9.854187 4.353669 19 6 0 1.685452 10.264683 4.333241 20 6 0 2.693514 9.394613 4.472800 21 6 0 3.119577 7.537843 6.307044 22 6 0 2.338287 6.871679 7.369264 23 6 0 1.066939 5.465419 8.879551 24 6 0 1.346020 6.720194 9.346116 25 6 0 0.942466 7.281827 10.649991 26 6 0 0.409404 6.470488 11.659593 27 6 0 0.024215 7.012968 12.874882 28 6 0 0.174486 8.386496 13.099218 29 6 0 0.712568 9.206938 12.101708 30 6 0 1.092148 8.653168 10.889139 31 6 0 -0.220930 8.953128 14.357158 32 1 0 4.143321 5.700696 0.373275 33 1 0 5.982857 8.833412 2.414343 34 1 0 0.856104 6.508111 4.713496 35 1 0 -0.443112 10.491942 4.627650 36 1 0 3.765496 8.310083 6.711940 37 1 0 0.508871 4.673434 9.356969 38 1 0 0.301370 5.402469 11.507009 39 1 0 -0.386219 6.377547 13.651199 40 1 0 0.829608 10.270188 12.277651 41 1 0 1.509213 9.282333 10.112116 42 1 0 5.360781 8.119995 4.807247 43 1 0 5.603794 6.363846 4.908917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228490 0.000000 3 F 5.950601 5.303855 0.000000 4 O 2.854387 4.920591 4.232124 0.000000 5 H 3.745885 5.078812 4.343255 0.978016 0.000000 6 N 7.611253 6.969495 4.047648 4.816615 4.108385 7 N 5.598057 5.956291 4.027244 2.744902 1.927712 8 N 5.648605 6.165738 2.987359 2.949667 2.510119 9 N 2.566248 5.587114 5.272655 4.211310 5.162832 10 N 9.354079 11.583682 12.167548 11.763936 12.726615 11 C 6.850022 6.455396 4.488457 4.014746 3.157098 12 C 6.914194 6.765993 3.022596 4.249007 3.759422 13 C 4.685918 6.135622 2.785962 2.416375 2.488785 14 C 3.358816 4.913294 2.985721 1.375208 1.905507 15 C 3.723420 3.689830 2.415124 2.490181 2.933929 16 C 3.612280 2.338420 3.611565 2.802334 3.143184 17 C 4.723019 1.343215 4.000009 4.126665 4.357153 18 C 5.640482 2.402911 3.561379 5.045277 5.310746 19 C 5.841324 3.592407 2.339892 4.874624 5.120033 20 C 5.124046 4.060786 1.350448 3.804004 4.058718 21 C 2.868268 4.871790 3.226411 2.398683 3.203572 22 C 1.742227 5.013235 4.640098 2.912947 3.868757 23 C 1.714196 6.004387 7.031341 4.523098 5.440831 24 C 2.542473 6.113641 6.599130 4.952429 5.915338 25 C 3.988975 7.097533 7.631179 6.409298 7.373585 26 C 4.704852 8.064011 8.979227 7.375094 8.331320 27 C 6.080094 9.111158 10.010567 8.709548 9.670589 28 C 6.765935 9.304773 9.876298 9.180385 10.144121 29 C 6.299479 8.492072 8.674899 8.434119 9.383751 30 C 4.982979 7.359262 7.469330 7.048866 7.997744 31 C 8.196716 10.547077 11.126953 10.608472 11.571624 32 H 7.363226 6.708927 5.453324 4.593672 3.651291 33 H 7.417419 7.262085 2.767137 4.940246 4.603725 34 H 3.020745 2.591201 4.492901 2.425331 2.778150 35 H 6.284623 2.660850 4.490306 6.026044 6.335044 36 H 3.733007 5.617660 2.997760 3.325844 4.055210 37 H 2.445795 6.605345 8.070472 5.293640 6.157274 38 H 4.432118 8.173968 9.336187 7.230788 8.160579 39 H 6.776665 9.925308 11.031990 9.501240 10.452833 40 H 7.123156 8.895556 8.799681 9.049857 9.978339 41 H 4.920458 6.860308 6.531151 6.602172 7.519024 42 H 5.269984 6.508345 2.254670 3.352164 3.524776 43 H 4.697967 6.961985 3.828273 2.595743 2.698395 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173336 6.618590 6.149651 0.000000 10 N 15.666121 14.235529 13.682932 7.618663 0.000000 11 C 1.355033 1.320926 2.090687 7.805136 15.400705 12 C 1.323168 2.200120 1.340179 7.188391 14.596602 13 C 3.609618 2.432535 1.452941 4.917633 12.381965 14 C 4.478346 2.869654 2.437465 3.778633 11.382379 15 C 4.910962 3.727017 3.281247 3.577879 10.926528 16 C 5.526697 4.201914 4.193131 3.978183 11.036090 17 C 6.100663 5.144182 5.121261 4.764393 11.226414 18 C 6.362703 5.813313 5.490824 5.028944 11.068689 19 C 5.631296 5.336116 4.736730 4.990831 11.295023 20 C 4.745826 4.253279 3.528909 4.469103 11.370639 21 C 5.770390 4.327612 3.756791 2.409107 9.955508 22 C 7.078232 5.392290 5.045500 1.301669 8.877461 23 C 9.190053 7.256643 7.183271 2.307292 7.767103 24 C 9.293226 7.566128 7.257010 1.377054 6.865372 25 C 10.618415 8.979268 8.586960 2.459699 5.389591 26 C 11.799275 10.040441 9.745714 3.737183 4.831676 27 C 13.031520 11.342209 10.983327 4.876918 3.509229 28 C 13.201556 11.689202 11.194531 5.074811 2.595169 29 C 12.166216 10.800948 10.209828 4.230115 3.509801 30 C 10.840768 9.427513 8.869362 2.846621 4.832445 31 C 14.558931 13.095033 12.565355 6.476611 1.159956 32 H 2.151139 2.100236 3.131392 8.554792 16.146887 33 H 2.151106 3.228111 2.128627 7.335938 14.520226 34 H 5.849458 4.196355 4.458591 4.074360 11.136425 35 H 7.391676 6.893354 6.574835 5.478966 10.800781 36 H 6.017837 4.873656 4.030569 2.576307 9.735640 37 H 10.051802 8.035428 8.076327 3.350237 7.729757 38 H 11.846138 9.956006 9.788991 4.091114 5.632955 39 H 13.942795 12.180180 11.882092 5.839026 3.491946 40 H 12.479174 11.273920 10.588539 4.862963 3.493082 41 H 10.062336 8.801807 8.150193 2.480981 5.648330 42 H 3.934214 3.308022 2.069235 4.966944 12.171506 43 H 4.155965 2.792329 2.085204 5.149557 12.512134 11 12 13 14 15 11 C 0.000000 12 C 2.093201 0.000000 13 C 3.481023 2.536741 0.000000 14 C 4.054509 3.612645 1.517839 0.000000 15 C 4.645653 4.114289 2.695743 1.577385 0.000000 16 C 5.022756 5.027729 3.891040 2.589658 1.476471 17 C 5.728397 5.713256 4.984781 3.826579 2.448481 18 C 6.292977 5.846762 5.306320 4.376080 2.812362 19 C 5.791645 4.944933 4.520752 3.905630 2.442100 20 C 4.865366 3.896867 3.187939 2.689686 1.467322 21 C 5.470367 4.785863 2.599133 1.467167 1.586475 22 C 6.606368 6.171977 3.887750 2.619465 2.679731 23 C 8.505352 8.404678 6.089233 4.792607 4.887780 24 C 8.791704 8.375980 6.050797 4.834705 4.713015 25 C 10.189129 9.646965 7.336471 6.189842 5.937973 26 C 11.279897 10.865229 8.500211 7.333207 7.179255 27 C 12.569535 12.057994 9.711218 8.584654 8.344783 28 C 12.872748 12.166301 9.906958 8.852481 8.463072 29 C 11.938174 11.099432 8.935757 7.939750 7.447795 30 C 10.575022 9.796150 7.607026 6.570278 6.118696 31 C 14.267810 13.502750 11.269027 10.247561 9.817068 32 H 1.080241 3.137409 4.463142 4.870764 5.412272 33 H 3.151316 1.079551 2.875802 4.061991 4.425140 34 H 5.110756 5.455494 4.160094 2.758284 2.217626 35 H 7.344745 6.893873 6.352801 5.386279 3.812872 36 H 5.942264 4.881170 2.756778 2.175343 2.211878 37 H 9.280256 9.329162 7.031024 5.733452 5.866069 38 H 11.216776 10.978699 8.584391 7.387129 7.378670 39 H 13.423798 12.994095 10.615874 9.476080 9.294654 40 H 12.359277 11.379036 9.330828 8.420114 7.826511 41 H 9.895979 8.990362 6.913130 5.949674 5.389035 42 H 4.146586 2.666702 1.086070 2.177752 2.915633 43 H 3.904362 3.175893 1.092813 2.119590 3.567144 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439556 2.727922 2.346316 1.338913 0.000000 21 C 2.639087 3.741345 4.074365 3.658998 2.644537 22 C 3.098126 4.146459 4.665048 4.599576 3.857575 23 C 4.748965 5.607948 6.339984 6.639610 6.124032 24 C 4.809373 5.543585 5.970719 6.148783 5.719919 25 C 6.040881 6.588642 6.823461 7.025011 6.759270 26 C 7.158615 7.707368 8.051467 8.348631 8.088119 27 C 8.344251 8.780496 8.990085 9.289402 9.131943 28 C 8.571354 8.888016 8.870608 9.091367 9.043058 29 C 7.672889 7.947668 7.781479 7.900278 7.884137 30 C 6.366389 6.746982 6.681303 6.777078 6.654587 31 C 9.926240 10.165868 10.062900 10.287535 10.314525 32 H 5.547605 6.175136 6.865817 6.523222 5.705529 33 H 5.512893 6.113363 6.001577 4.919187 3.920710 34 H 1.082050 2.112246 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160812 3.326640 36 H 3.477878 4.395203 4.393291 3.715542 2.709078 37 H 5.579842 6.384186 7.203195 7.608170 7.135637 38 H 7.262672 7.902430 8.425970 8.776090 8.434434 39 H 9.230055 9.676623 9.957034 10.306599 10.140535 40 H 8.129948 8.299895 7.946747 7.990378 8.071956 41 H 5.773527 6.113490 5.892925 5.864424 5.763425 42 H 4.309153 5.251122 5.278717 4.281637 2.975033 43 H 4.676247 5.872691 6.294019 5.558896 4.224390 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423811 0.000000 24 C 3.612480 2.217089 1.367489 0.000000 25 C 4.864828 3.588831 2.539545 1.475933 0.000000 26 C 6.093773 4.721066 3.028391 2.508342 1.400615 27 C 7.279647 5.973837 4.409632 3.779561 2.421902 28 C 7.451671 6.309443 5.209103 4.270226 2.794423 29 C 6.492896 5.521994 4.950438 3.765428 2.422062 30 C 5.133227 4.137160 3.768398 2.486315 1.400062 31 C 8.829856 7.727398 6.620188 5.705424 4.229636 32 H 6.295457 7.319372 9.048547 9.453896 10.879170 33 H 5.002998 6.456201 8.792527 8.603222 9.779512 34 H 2.953482 3.063029 4.299729 4.663278 5.987326 35 H 4.923395 5.325310 6.754616 6.300079 6.963710 36 H 1.085130 2.130260 4.480274 3.914140 4.953287 37 H 4.931803 3.482818 1.080098 2.211372 2.943404 38 H 6.288224 4.840304 2.737443 2.738093 2.162746 39 H 8.220311 6.865115 5.070727 4.653149 3.404464 40 H 6.953978 6.157779 5.889755 4.632822 3.404749 41 H 4.484985 3.744576 4.035301 2.679169 2.147681 42 H 2.758856 4.154238 6.485947 6.219251 7.373038 43 H 3.082914 4.120041 6.095585 6.159899 7.451886 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912837 13.227973 13.598338 12.712983 11.340642 33 H 11.050857 12.175480 12.169777 11.034515 9.786404 34 H 6.960547 8.219194 8.620514 7.867016 6.541831 35 H 8.145372 8.963174 8.751102 7.671269 6.704055 36 H 6.255136 7.325404 7.327927 6.258939 4.971267 37 H 2.922563 4.252531 5.282336 5.303559 4.304189 38 H 1.084259 2.131103 3.384619 3.872562 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872079 40 H 3.872504 3.408053 2.156954 1.084046 2.147474 41 H 3.392747 3.871449 3.392167 2.144482 1.083308 42 H 8.613457 9.736076 9.783939 8.717596 7.449491 43 H 8.518491 9.747290 10.032424 9.151148 7.833199 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458534 4.166984 0.000000 34 H 10.006914 5.504111 6.080849 0.000000 35 H 9.852950 7.879791 6.995894 4.191210 0.000000 36 H 8.646066 6.865153 4.864145 3.963010 5.178529 37 H 6.621954 9.745320 9.770876 5.004843 7.558291 38 H 4.582938 11.781747 11.257320 6.905215 8.589678 39 H 2.675690 14.045573 13.147750 9.024574 9.917455 40 H 2.676308 13.174791 11.220746 8.448098 7.758319 41 H 4.595884 10.705684 8.914636 6.104749 5.945931 42 H 11.092808 5.195703 2.573312 4.785298 6.272445 43 H 11.397414 4.810904 3.530629 4.753899 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552208 0.000000 38 H 6.591440 2.279741 0.000000 39 H 8.314129 4.705910 2.453794 0.000000 40 H 6.590796 6.321148 4.956573 4.303199 0.000000 41 H 4.194911 4.776284 4.296272 4.955356 2.475331 42 H 2.491771 7.491315 8.824364 10.690164 8.997877 43 H 3.227703 6.971435 8.519082 10.597544 9.609922 41 42 43 41 H 0.000000 42 H 6.657870 0.000000 43 H 7.235775 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258694 0.0643704 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8811332092 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8469849736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000011 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1948. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1700 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1948. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1960 1841. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001161 -0.000000405 -0.000000148 2 9 -0.000000023 -0.000001516 0.000000176 3 9 -0.000000984 0.000001275 0.000000067 4 8 0.000001517 0.000000844 -0.000000140 5 1 0.000001108 0.000000831 -0.000000061 6 7 0.000000316 0.000002497 -0.000000075 7 7 0.000000694 0.000001359 0.000000065 8 7 0.000000345 0.000001507 -0.000000176 9 7 0.000000027 -0.000000007 -0.000000072 10 7 -0.000001073 -0.000001862 0.000000099 11 6 0.000000701 0.000001741 0.000000607 12 6 -0.000000327 0.000001923 -0.000000637 13 6 0.000000267 0.000001962 -0.000000314 14 6 -0.000000256 -0.000000450 0.000000064 15 6 0.000000162 0.000001123 0.000000235 16 6 -0.000000153 -0.000000419 -0.000000011 17 6 -0.000000719 -0.000001689 -0.000000058 18 6 -0.000001155 -0.000000279 0.000000108 19 6 -0.000001427 -0.000000081 0.000000142 20 6 -0.000001509 -0.000000125 0.000000139 21 6 0.000000150 0.000001056 -0.000000694 22 6 0.000000450 -0.000000084 0.000000254 23 6 0.000001538 -0.000000805 -0.000000179 24 6 0.000000321 -0.000000614 0.000000044 25 6 0.000000273 -0.000000835 -0.000000052 26 6 0.000000701 -0.000001247 -0.000000147 27 6 0.000000392 -0.000001646 0.000000125 28 6 -0.000000455 -0.000001357 -0.000000044 29 6 -0.000000916 -0.000000953 -0.000000089 30 6 -0.000000550 -0.000000912 0.000000091 31 6 -0.000000686 -0.000001859 0.000000300 32 1 0.000001019 0.000001453 -0.000000051 33 1 -0.000000676 0.000002308 0.000000129 34 1 0.000000637 -0.000000549 -0.000000078 35 1 -0.000001722 -0.000001446 0.000000177 36 1 -0.000000523 0.000000828 0.000000286 37 1 0.000001666 -0.000000989 -0.000000181 38 1 0.000001275 -0.000001222 -0.000000039 39 1 0.000000755 -0.000001752 -0.000000029 40 1 -0.000001584 -0.000001035 0.000000145 41 1 -0.000001036 -0.000000536 0.000000044 42 1 -0.000000381 0.000001927 0.000000041 43 1 0.000000680 0.000002038 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002497 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 0.000000461 RMS 0.000000152 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 27 DE= 2.73D-12 DEPred=-2.10D-11 R=-1.30D-01 Trust test=-1.30D-01 RLast= 5.90D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00238 0.00509 0.01015 0.01069 Eigenvalues --- 0.01219 0.01440 0.01507 0.01609 0.01798 Eigenvalues --- 0.01837 0.01879 0.01965 0.01986 0.02093 Eigenvalues --- 0.02102 0.02115 0.02152 0.02159 0.02187 Eigenvalues --- 0.02199 0.02212 0.02227 0.02238 0.02363 Eigenvalues --- 0.02444 0.02465 0.02491 0.02577 0.02620 Eigenvalues --- 0.02839 0.03263 0.04043 0.05101 0.05262 Eigenvalues --- 0.05572 0.05811 0.06618 0.06715 0.07174 Eigenvalues --- 0.07680 0.08080 0.09177 0.09869 0.12154 Eigenvalues --- 0.13020 0.15274 0.15736 0.15843 0.15962 Eigenvalues --- 0.15976 0.15997 0.16002 0.16008 0.16108 Eigenvalues --- 0.16517 0.17592 0.17998 0.20391 0.20937 Eigenvalues --- 0.21956 0.22177 0.22749 0.22948 0.23787 Eigenvalues --- 0.23993 0.24217 0.24275 0.24553 0.24948 Eigenvalues --- 0.25001 0.25008 0.25883 0.25913 0.26824 Eigenvalues --- 0.28855 0.29860 0.30460 0.31277 0.32095 Eigenvalues --- 0.33192 0.33475 0.34360 0.34779 0.34982 Eigenvalues --- 0.35038 0.35097 0.35268 0.35340 0.35391 Eigenvalues --- 0.35426 0.35472 0.35581 0.35749 0.35818 Eigenvalues --- 0.35959 0.36028 0.36710 0.40092 0.40243 Eigenvalues --- 0.41976 0.42546 0.43792 0.45825 0.46218 Eigenvalues --- 0.46658 0.47767 0.48052 0.48655 0.49581 Eigenvalues --- 0.50162 0.51238 0.51344 0.52290 0.53502 Eigenvalues --- 0.54819 0.56768 0.56899 0.57878 0.60554 Eigenvalues --- 0.64367 0.68001 1.28264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.53455102D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29239 0.70761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 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0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.539645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727250 5.241066 7.313622 2 9 0 -1.081351 8.017255 3.886998 3 9 0 3.942500 9.708318 4.066161 4 8 0 3.113845 5.632725 4.849586 5 1 0 3.282105 5.418391 3.910296 6 7 0 5.206192 7.486930 0.927373 7 7 0 4.349412 6.049133 2.434124 8 7 0 4.957277 7.084171 3.061964 9 7 0 2.067208 7.504658 8.473886 10 7 0 -0.540687 9.411124 15.373762 11 6 0 4.522792 6.339658 1.157260 12 6 0 5.457046 7.928620 2.149157 13 6 0 4.960872 7.153981 4.513221 14 6 0 3.562661 6.916462 5.053987 15 6 0 2.450308 8.030532 4.955666 16 6 0 1.092439 7.559662 4.617375 17 6 0 0.153139 8.435632 4.211376 18 6 0 0.395745 9.854201 4.353684 19 6 0 1.685465 10.264691 4.333253 20 6 0 2.693524 9.394616 4.472806 21 6 0 3.119585 7.537840 6.307044 22 6 0 2.338294 6.871675 7.369265 23 6 0 1.066950 5.465414 8.879553 24 6 0 1.346026 6.720190 9.346116 25 6 0 0.942468 7.281825 10.649990 26 6 0 0.409422 6.470483 11.659598 27 6 0 0.024228 7.012964 12.874885 28 6 0 0.174476 8.386497 13.099211 29 6 0 0.712541 9.206941 12.101694 30 6 0 1.092127 8.653170 10.889128 31 6 0 -0.220946 8.953130 14.357148 32 1 0 4.143312 5.700688 0.373274 33 1 0 5.982846 8.833410 2.414335 34 1 0 0.856102 6.508122 4.713504 35 1 0 -0.443097 10.491959 4.627668 36 1 0 3.765509 8.310074 6.711943 37 1 0 0.508881 4.673428 9.356972 38 1 0 0.301406 5.402461 11.507022 39 1 0 -0.386193 6.377542 13.651207 40 1 0 0.829563 10.270194 12.277630 41 1 0 1.509179 9.282336 10.112100 42 1 0 5.360783 8.119990 4.807242 43 1 0 5.603794 6.363841 4.908911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228501 0.000000 3 F 5.950603 5.303855 0.000000 4 O 2.854386 4.920593 4.232125 0.000000 5 H 3.745884 5.078817 4.343258 0.978016 0.000000 6 N 7.611249 6.969493 4.047650 4.816611 4.108381 7 N 5.598054 5.956303 4.027252 2.744901 1.927710 8 N 5.648603 6.165741 2.987362 2.949666 2.510118 9 N 2.566249 5.587104 5.272654 4.211310 5.162833 10 N 9.354078 11.583650 12.167545 11.763936 12.726614 11 C 6.850019 6.455403 4.488464 4.014742 3.157094 12 C 6.914190 6.765988 3.022595 4.249005 3.759419 13 C 4.685915 6.135622 2.785961 2.416375 2.488785 14 C 3.358815 4.913294 2.985722 1.375208 1.905507 15 C 3.723424 3.689830 2.415124 2.490183 2.933933 16 C 3.612287 2.338420 3.611566 2.802336 3.143189 17 C 4.723029 1.343215 4.000010 4.126667 4.357157 18 C 5.640493 2.402911 3.561380 5.045280 5.310751 19 C 5.841331 3.592407 2.339892 4.874626 5.120036 20 C 5.124051 4.060786 1.350448 3.804006 4.058720 21 C 2.868268 4.871789 3.226411 2.398683 3.203573 22 C 1.742228 5.013233 4.640099 2.912947 3.868757 23 C 1.714196 6.004390 7.031342 4.523097 5.440831 24 C 2.542473 6.113634 6.599130 4.952429 5.915338 25 C 3.988975 7.097518 7.631177 6.409297 7.373585 26 C 4.704853 8.064008 8.979226 7.375094 8.331320 27 C 6.080095 9.111148 10.010566 8.709548 9.670589 28 C 6.765935 9.304747 9.876296 9.180385 10.144120 29 C 6.299478 8.492034 8.674896 8.434119 9.383750 30 C 4.982979 7.359227 7.469327 7.048865 7.997743 31 C 8.196715 10.547047 11.126950 10.608471 11.571623 32 H 7.363222 6.708938 5.453332 4.593668 3.651286 33 H 7.417415 7.262075 2.767129 4.940243 4.603722 34 H 3.020752 2.591201 4.492901 2.425333 2.778155 35 H 6.284634 2.660849 4.490306 6.026047 6.335049 36 H 3.733005 5.617661 2.997762 3.325844 4.055211 37 H 2.445795 6.605349 8.070474 5.293639 6.157274 38 H 4.432119 8.173979 9.336187 7.230787 8.160580 39 H 6.776666 9.925305 11.031989 9.501240 10.452834 40 H 7.123155 8.895506 8.799677 9.049856 9.978338 41 H 4.920457 6.860260 6.531148 6.602171 7.519023 42 H 5.269981 6.508340 2.254665 3.352164 3.524776 43 H 4.697963 6.961987 3.828270 2.595746 2.698398 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173334 6.618591 6.149652 0.000000 10 N 15.666119 14.235530 13.682935 7.618663 0.000000 11 C 1.355033 1.320926 2.090687 7.805135 15.400703 12 C 1.323168 2.200121 1.340179 7.188390 14.596603 13 C 3.609618 2.432534 1.452940 4.917635 12.381970 14 C 4.478344 2.869655 2.437465 3.778633 11.382380 15 C 4.910962 3.727025 3.281250 3.577874 10.926519 16 C 5.526696 4.201923 4.193133 3.978175 11.036071 17 C 6.100661 5.144192 5.121264 4.764385 11.226390 18 C 6.362702 5.813324 5.490827 5.028937 11.068666 19 C 5.631296 5.336126 4.736733 4.990826 11.295006 20 C 4.745826 4.253287 3.528911 4.469100 11.370631 21 C 5.770389 4.327614 3.756791 2.409108 9.955509 22 C 7.078230 5.392290 5.045500 1.301669 8.877461 23 C 9.190050 7.256642 7.183270 2.307293 7.767102 24 C 9.293224 7.566128 7.257010 1.377054 6.865372 25 C 10.618412 8.979268 8.586961 2.459699 5.389591 26 C 11.799272 10.040440 9.745713 3.737182 4.831676 27 C 13.031517 11.342209 10.983327 4.876917 3.509228 28 C 13.201554 11.689202 11.194533 5.074811 2.595169 29 C 12.166215 10.800949 10.209832 4.230116 3.509801 30 C 10.840766 9.427514 8.869366 2.846622 4.832444 31 C 14.558929 13.095033 12.565357 6.476611 1.159956 32 H 2.151139 2.100236 3.131391 8.554790 16.146883 33 H 2.151106 3.228110 2.128627 7.335937 14.520227 34 H 5.849456 4.196363 4.458593 4.074351 11.136406 35 H 7.391675 6.893365 6.574838 5.478959 10.800753 36 H 6.017839 4.873658 4.030571 2.576308 9.735643 37 H 10.051799 8.035426 8.076326 3.350237 7.729755 38 H 11.846134 9.956004 9.788988 4.091112 5.632955 39 H 13.942792 12.180179 11.882091 5.839026 3.491946 40 H 12.479173 11.273922 10.588544 4.862964 3.493082 41 H 10.062335 8.801809 8.150198 2.480983 5.648330 42 H 3.934214 3.308022 2.069235 4.966946 12.171513 43 H 4.155967 2.792327 2.085204 5.149559 12.512142 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054508 3.612644 1.517840 0.000000 15 C 4.645657 4.114287 2.695743 1.577386 0.000000 16 C 5.022761 5.027726 3.891040 2.589658 1.476471 17 C 5.728403 5.713252 4.984781 3.826580 2.448481 18 C 6.292985 5.846758 5.306320 4.376082 2.812363 19 C 5.791652 4.944929 4.520751 3.905631 2.442099 20 C 4.865371 3.896864 3.187937 2.689687 1.467322 21 C 5.470366 4.785861 2.599132 1.467167 1.586474 22 C 6.606366 6.171975 3.887750 2.619464 2.679730 23 C 8.505349 8.404675 6.089232 4.792606 4.887781 24 C 8.791701 8.375978 6.050798 4.834704 4.713013 25 C 10.189127 9.646964 7.336473 6.189842 5.937968 26 C 11.279895 10.865227 8.500210 7.333206 7.179253 27 C 12.569533 12.057993 9.711219 8.584653 8.344779 28 C 12.872746 12.166301 9.906962 8.852481 8.463064 29 C 11.938172 11.099434 8.935764 7.939751 7.447784 30 C 10.575020 9.796152 7.607032 6.570279 6.118685 31 C 14.267808 13.502751 11.269031 10.247561 9.817059 32 H 1.080241 3.137409 4.463141 4.870763 5.412278 33 H 3.151316 1.079551 2.875802 4.061988 4.425133 34 H 5.110760 5.455491 4.160094 2.758284 2.217626 35 H 7.344752 6.893868 6.352801 5.386281 3.812873 36 H 5.942265 4.881170 2.756777 2.175344 2.211878 37 H 9.280252 9.329159 7.031023 5.733450 5.866070 38 H 11.216773 10.978695 8.584386 7.387127 7.378671 39 H 13.423795 12.994093 10.615872 9.476079 9.294651 40 H 12.359275 11.379039 9.330838 8.420116 7.826497 41 H 9.895977 8.990365 6.913141 5.949677 5.389021 42 H 4.146586 2.666703 1.086070 2.177752 2.915630 43 H 3.904361 3.175895 1.092813 2.119590 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639086 3.741344 4.074365 3.658998 2.644537 22 C 3.098124 4.146459 4.665049 4.599576 3.857576 23 C 4.748967 5.607952 6.339989 6.639613 6.124034 24 C 4.809367 5.543580 5.970716 6.148781 5.719918 25 C 6.040871 6.588630 6.823452 7.025005 6.759266 26 C 7.158612 7.707366 8.051467 8.348630 8.088118 27 C 8.344245 8.780489 8.990079 9.289398 9.131941 28 C 8.571339 8.887996 8.870590 9.091354 9.043051 29 C 7.672866 7.947639 7.781450 7.900259 7.884126 30 C 6.366368 6.746954 6.681277 6.777060 6.654578 31 C 9.926223 10.165846 10.062879 10.287520 10.314517 32 H 5.547612 6.175146 6.865828 6.523233 5.705537 33 H 5.512885 6.113352 6.001566 4.919176 3.920701 34 H 1.082050 2.112246 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160812 3.326640 36 H 3.477877 4.395204 4.393293 3.715545 2.709080 37 H 5.579844 6.384190 7.203201 7.608175 7.135640 38 H 7.262677 7.902439 8.425980 8.776095 8.434436 39 H 9.230053 9.676622 9.957034 10.306598 10.140534 40 H 8.129919 8.299856 7.946708 7.990352 8.071943 41 H 5.773497 6.113451 5.892887 5.864398 5.763411 42 H 4.309150 5.251118 5.278712 4.281631 2.975027 43 H 4.676249 5.872693 6.294019 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423811 0.000000 24 C 3.612481 2.217089 1.367489 0.000000 25 C 4.864828 3.588831 2.539545 1.475933 0.000000 26 C 6.093772 4.721066 3.028392 2.508342 1.400615 27 C 7.279647 5.973836 4.409633 3.779561 2.421902 28 C 7.451672 6.309443 5.209102 4.270226 2.794423 29 C 6.492898 5.521995 4.950437 3.765428 2.422062 30 C 5.133229 4.137160 3.768397 2.486315 1.400062 31 C 8.829856 7.727398 6.620188 5.705424 4.229636 32 H 6.295456 7.319371 9.048544 9.453893 10.879167 33 H 5.002995 6.456198 8.792524 8.603220 9.779511 34 H 2.953479 3.063026 4.299728 4.663271 5.987314 35 H 4.923396 5.325311 6.754622 6.300076 6.963699 36 H 1.085130 2.130260 4.480273 3.914141 4.953289 37 H 4.931803 3.482818 1.080098 2.211371 2.943403 38 H 6.288222 4.840303 2.737446 2.738093 2.162746 39 H 8.220310 6.865114 5.070728 4.653149 3.404464 40 H 6.953981 6.157779 5.889753 4.632822 3.404749 41 H 4.484988 3.744577 4.035299 2.679169 2.147681 42 H 2.758854 4.154238 6.485946 6.219252 7.373041 43 H 3.082912 4.120040 6.095583 6.159900 7.451889 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425930 1.399172 0.000000 30 C 2.413262 2.788174 2.407834 1.386024 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912834 13.227970 13.598334 12.712979 11.340638 33 H 11.050854 12.175478 12.169777 11.034517 9.786406 34 H 6.960543 8.219186 8.620498 7.866993 6.541809 35 H 8.145372 8.963168 8.751080 7.671234 6.704024 36 H 6.255134 7.325403 7.327929 6.258946 4.971274 37 H 2.922565 4.252532 5.282335 5.303557 4.304187 38 H 1.084259 2.131103 3.384619 3.872562 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872079 40 H 3.872504 3.408053 2.156954 1.084046 2.147474 41 H 3.392747 3.871449 3.392167 2.144482 1.083308 42 H 8.613456 9.736077 9.783944 8.717606 7.449500 43 H 8.518489 9.747290 10.032430 9.151159 7.833209 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006896 5.504116 6.080843 0.000000 35 H 9.852925 7.879803 6.995883 4.191210 0.000000 36 H 8.646069 6.865155 4.864144 3.963008 5.178531 37 H 6.621952 9.745316 9.770873 5.004844 7.558299 38 H 4.582938 11.781745 11.257314 6.905219 8.589690 39 H 2.675689 14.045570 13.147747 9.024571 9.917455 40 H 2.676308 13.174787 11.220751 8.448070 7.758270 41 H 4.595884 10.705680 8.914640 6.104720 5.945886 42 H 11.092815 5.195702 2.573312 4.785295 6.272440 43 H 11.397421 4.810902 3.530632 4.753902 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591434 2.279747 0.000000 39 H 8.314126 4.705913 2.453794 0.000000 40 H 6.590806 6.321145 4.956573 4.303199 0.000000 41 H 4.194923 4.776280 4.296272 4.955356 2.475331 42 H 2.491770 7.491314 8.824359 10.690163 8.997890 43 H 3.227699 6.971433 8.519075 10.597541 9.609938 41 42 43 41 H 0.000000 42 H 6.657884 0.000000 43 H 7.235790 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258696 0.0643705 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8812604293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8471121918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000009 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1907 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2502 1723. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001171 -0.000000374 -0.000000168 2 9 -0.000000104 -0.000001620 0.000000041 3 9 -0.000001111 0.000001236 0.000000031 4 8 0.000001307 0.000000765 -0.000000121 5 1 0.000001193 0.000000844 -0.000000057 6 7 0.000000296 0.000002095 -0.000000008 7 7 0.000000633 0.000001543 -0.000000151 8 7 0.000000333 0.000001685 0.000000057 9 7 0.000000084 -0.000000112 -0.000000015 10 7 -0.000000974 -0.000001922 0.000000173 11 6 0.000000634 0.000001635 0.000000166 12 6 -0.000000233 0.000002011 -0.000000332 13 6 0.000000233 0.000001808 -0.000000142 14 6 0.000000037 0.000000309 0.000000050 15 6 -0.000000074 0.000000498 0.000000025 16 6 -0.000000051 -0.000000377 0.000000038 17 6 -0.000000693 -0.000001326 0.000000055 18 6 -0.000001198 -0.000000727 0.000000061 19 6 -0.000001534 0.000000001 -0.000000056 20 6 -0.000001162 0.000000202 0.000000459 21 6 0.000000072 0.000000794 -0.000000276 22 6 0.000000422 0.000000030 0.000000110 23 6 0.000001406 -0.000000702 -0.000000209 24 6 0.000000382 -0.000000570 0.000000002 25 6 0.000000185 -0.000000827 -0.000000069 26 6 0.000000580 -0.000001194 -0.000000128 27 6 0.000000265 -0.000001402 0.000000016 28 6 -0.000000433 -0.000001381 0.000000085 29 6 -0.000000807 -0.000001137 0.000000180 30 6 -0.000000493 -0.000000891 0.000000093 31 6 -0.000000707 -0.000001834 0.000000003 32 1 0.000001008 0.000001460 -0.000000111 33 1 -0.000000676 0.000002336 0.000000102 34 1 0.000000611 -0.000000604 -0.000000062 35 1 -0.000001681 -0.000001377 0.000000157 36 1 -0.000000463 0.000000889 0.000000148 37 1 0.000001663 -0.000001041 -0.000000154 38 1 0.000001148 -0.000001269 -0.000000131 39 1 0.000000645 -0.000001754 -0.000000083 40 1 -0.000001401 -0.000001065 0.000000187 41 1 -0.000000871 -0.000000556 0.000000090 42 1 -0.000000334 0.000001914 0.000000044 43 1 0.000000692 0.000002007 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000123 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 28 DE= -1.23D-11 DEPred=-3.54D-11 R= 3.47D-01 Trust test= 3.47D-01 RLast= 4.55D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00177 0.00325 0.00976 0.01059 Eigenvalues --- 0.01218 0.01449 0.01582 0.01630 0.01802 Eigenvalues --- 0.01838 0.01880 0.01972 0.02029 0.02097 Eigenvalues --- 0.02110 0.02151 0.02154 0.02172 0.02188 Eigenvalues --- 0.02204 0.02212 0.02230 0.02259 0.02375 Eigenvalues --- 0.02426 0.02474 0.02523 0.02585 0.02660 Eigenvalues --- 0.02902 0.03341 0.04577 0.05217 0.05568 Eigenvalues --- 0.05756 0.06159 0.06756 0.06875 0.07608 Eigenvalues --- 0.08021 0.08572 0.09199 0.09878 0.12071 Eigenvalues --- 0.13023 0.15385 0.15833 0.15960 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16029 0.16122 Eigenvalues --- 0.16953 0.17610 0.18060 0.20473 0.21006 Eigenvalues --- 0.22001 0.22381 0.22749 0.22992 0.23879 Eigenvalues --- 0.23978 0.24227 0.24478 0.24696 0.24939 Eigenvalues --- 0.25009 0.25015 0.25927 0.25986 0.27357 Eigenvalues --- 0.29112 0.30139 0.30789 0.31386 0.32447 Eigenvalues --- 0.33194 0.34301 0.34560 0.34868 0.35013 Eigenvalues --- 0.35061 0.35102 0.35284 0.35364 0.35405 Eigenvalues --- 0.35434 0.35522 0.35617 0.35752 0.35879 Eigenvalues --- 0.35960 0.36084 0.38870 0.40159 0.40375 Eigenvalues --- 0.41998 0.42562 0.44802 0.45851 0.46457 Eigenvalues --- 0.46691 0.47866 0.48602 0.48950 0.49630 Eigenvalues --- 0.50726 0.51213 0.51939 0.53489 0.53535 Eigenvalues --- 0.56119 0.57090 0.57823 0.59303 0.60509 Eigenvalues --- 0.64446 0.73787 1.28875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.79881299D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47185 0.52815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 0.00000 2.59877 R7 2.56064 0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 0.00000 2.50042 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 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0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.078922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727263 5.241063 7.313629 2 9 0 -1.081354 8.017240 3.886997 3 9 0 3.942495 9.708313 4.066153 4 8 0 3.113847 5.632724 4.849590 5 1 0 3.282093 5.418396 3.910296 6 7 0 5.206213 7.486933 0.927375 7 7 0 4.349379 6.049159 2.434117 8 7 0 4.957274 7.084177 3.061963 9 7 0 2.067207 7.504660 8.473887 10 7 0 -0.540693 9.411127 15.373761 11 6 0 4.522775 6.339683 1.157256 12 6 0 5.457075 7.928612 2.149161 13 6 0 4.960871 7.153982 4.513221 14 6 0 3.562661 6.916463 5.053989 15 6 0 2.450305 8.030529 4.955666 16 6 0 1.092438 7.559655 4.617378 17 6 0 0.153136 8.435621 4.211374 18 6 0 0.395739 9.854192 4.353673 19 6 0 1.685459 10.264684 4.333241 20 6 0 2.693519 9.394612 4.472800 21 6 0 3.119584 7.537842 6.307045 22 6 0 2.338296 6.871676 7.369267 23 6 0 1.066963 5.465410 8.879560 24 6 0 1.346031 6.720189 9.346120 25 6 0 0.942470 7.281825 10.649992 26 6 0 0.409414 6.470486 11.659597 27 6 0 0.024218 7.012968 12.874883 28 6 0 0.174474 8.386499 13.099212 29 6 0 0.712549 9.206941 12.101698 30 6 0 1.092137 8.653169 10.889133 31 6 0 -0.220951 8.953132 14.357148 32 1 0 4.143278 5.700727 0.373266 33 1 0 5.982902 8.833384 2.414344 34 1 0 0.856101 6.508116 4.713513 35 1 0 -0.443104 10.491949 4.627653 36 1 0 3.765506 8.310079 6.711942 37 1 0 0.508901 4.673421 9.356982 38 1 0 0.301390 5.402465 11.507018 39 1 0 -0.386211 6.377547 13.651202 40 1 0 0.829577 10.270193 12.277636 41 1 0 1.509197 9.282334 10.112107 42 1 0 5.360784 8.119988 4.807244 43 1 0 5.603792 6.363838 4.908907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228509 0.000000 3 F 5.950603 5.303855 0.000000 4 O 2.854383 4.920591 4.232122 0.000000 5 H 3.745880 5.078799 4.343248 0.978016 0.000000 6 N 7.611259 6.969511 4.047646 4.816623 4.108394 7 N 5.598049 5.956262 4.027220 2.744899 1.927710 8 N 5.648602 6.165737 2.987350 2.949669 2.510124 9 N 2.566248 5.587105 5.272657 4.211309 5.162829 10 N 9.354079 11.583652 12.167551 11.763935 12.726611 11 C 6.850021 6.455381 4.488438 4.014748 3.157102 12 C 6.914199 6.766016 3.022606 4.249016 3.759431 13 C 4.685911 6.135622 2.785959 2.416374 2.488789 14 C 3.358813 4.913293 2.985719 1.375208 1.905506 15 C 3.723426 3.689830 2.415124 2.490182 2.933923 16 C 3.612291 2.338420 3.611566 2.802335 3.143174 17 C 4.723036 1.343215 4.000009 4.126665 4.357139 18 C 5.640502 2.402911 3.561379 5.045278 5.310734 19 C 5.841338 3.592407 2.339892 4.874624 5.120022 20 C 5.124054 4.060786 1.350448 3.804004 4.058709 21 C 2.868268 4.871790 3.226411 2.398683 3.203570 22 C 1.742227 5.013236 4.640100 2.912946 3.868753 23 C 1.714196 6.004398 7.031344 4.523095 5.440826 24 C 2.542473 6.113637 6.599133 4.952427 5.915334 25 C 3.988976 7.097521 7.631181 6.409296 7.373581 26 C 4.704853 8.064003 8.979230 7.375093 8.331316 27 C 6.080095 9.111144 10.010570 8.709547 9.670585 28 C 6.765936 9.304749 9.876301 9.180384 10.144116 29 C 6.299479 8.492043 8.674901 8.434117 9.383746 30 C 4.982979 7.359238 7.469333 7.048864 7.997739 31 C 8.196716 10.547050 11.126956 10.608470 11.571620 32 H 7.363223 6.708898 5.453299 4.593673 3.651292 33 H 7.417428 7.262128 2.767171 4.940256 4.603736 34 H 3.020753 2.591200 4.492901 2.425334 2.778143 35 H 6.284646 2.660849 4.490306 6.026046 6.335032 36 H 3.733004 5.617661 2.997762 3.325844 4.055210 37 H 2.445795 6.605359 8.070475 5.293636 6.157269 38 H 4.432119 8.173968 9.336190 7.230787 8.160577 39 H 6.776666 9.925297 11.031993 9.501239 10.452830 40 H 7.123156 8.895520 8.799683 9.049855 9.978333 41 H 4.920458 6.860278 6.531153 6.602169 7.519018 42 H 5.269976 6.508345 2.254670 3.352164 3.524780 43 H 4.697955 6.961983 3.828270 2.595741 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173342 6.618581 6.149652 0.000000 10 N 15.666127 14.235520 13.682935 7.618663 0.000000 11 C 1.355033 1.320926 2.090687 7.805132 15.400699 12 C 1.323168 2.200120 1.340179 7.188400 14.596614 13 C 3.609618 2.432535 1.452941 4.917635 12.381972 14 C 4.478352 2.869646 2.437466 3.778632 11.382380 15 C 4.910973 3.726998 3.281248 3.577874 10.926519 16 C 5.526713 4.201891 4.193132 3.978174 11.036070 17 C 6.100676 5.144152 5.121258 4.764387 11.226393 18 C 6.362710 5.813280 5.490819 5.028944 11.068675 19 C 5.631299 5.336083 4.736723 4.990833 11.295017 20 C 4.745830 4.253252 3.528903 4.469103 11.370636 21 C 5.770395 4.327602 3.756790 2.409108 9.955509 22 C 7.078238 5.392281 5.045500 1.301669 8.877461 23 C 9.190059 7.256635 7.183269 2.307292 7.767103 24 C 9.293232 7.566119 7.257010 1.377054 6.865372 25 C 10.618420 8.979259 8.586961 2.459699 5.389592 26 C 11.799281 10.040434 9.745715 3.737183 4.831676 27 C 13.031526 11.342202 10.983329 4.876918 3.509229 28 C 13.201561 11.689193 11.194533 5.074811 2.595169 29 C 12.166221 10.800937 10.209830 4.230115 3.509801 30 C 10.840773 9.427502 8.869364 2.846621 4.832445 31 C 14.558937 13.095023 12.565357 6.476612 1.159956 32 H 2.151139 2.100236 3.131392 8.554783 16.146873 33 H 2.151106 3.228110 2.128627 7.335956 14.520247 34 H 5.849478 4.196341 4.458596 4.074345 11.136400 35 H 7.391682 6.893321 6.574829 5.478967 10.800766 36 H 6.017841 4.873648 4.030570 2.576310 9.735645 37 H 10.051808 8.035420 8.076325 3.350237 7.729757 38 H 11.846144 9.956001 9.788992 4.091114 5.632955 39 H 13.942801 12.180174 11.882093 5.839027 3.491946 40 H 12.479179 11.273908 10.588541 4.862963 3.493083 41 H 10.062341 8.801794 8.150194 2.480981 5.648331 42 H 3.934214 3.308021 2.069235 4.966946 12.171514 43 H 4.155961 2.792339 2.085204 5.149562 12.512147 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481023 2.536740 0.000000 14 C 4.054507 3.612655 1.517839 0.000000 15 C 4.645645 4.114307 2.695743 1.577386 0.000000 16 C 5.022748 5.027751 3.891040 2.589658 1.476471 17 C 5.728380 5.713278 4.984780 3.826578 2.448481 18 C 6.292955 5.846781 5.306318 4.376081 2.812363 19 C 5.791621 4.944949 4.520750 3.905630 2.442100 20 C 4.865347 3.896883 3.187937 2.689686 1.467322 21 C 5.470362 4.785872 2.599133 1.467167 1.586474 22 C 6.606365 6.171985 3.887749 2.619464 2.679730 23 C 8.505350 8.404684 6.089229 4.792604 4.887782 24 C 8.791700 8.375988 6.050798 4.834704 4.713013 25 C 10.189125 9.646975 7.336474 6.189842 5.937968 26 C 11.279895 10.865238 8.500212 7.333207 7.179252 27 C 12.569532 12.058004 9.711221 8.584654 8.344778 28 C 12.872742 12.166312 9.906963 8.852482 8.463064 29 C 11.938166 11.099444 8.935763 7.939751 7.447786 30 C 10.575015 9.796162 7.607031 6.570278 6.118687 31 C 14.267803 13.502761 11.269033 10.247561 9.817060 32 H 1.080241 3.137409 4.463142 4.870759 5.412257 33 H 3.151316 1.079551 2.875801 4.062005 4.425171 34 H 5.110757 5.455517 4.160095 2.758285 2.217626 35 H 7.344721 6.893891 6.352800 5.386281 3.812873 36 H 5.942260 4.881177 2.756779 2.175344 2.211878 37 H 9.280254 9.329168 7.031019 5.733449 5.866072 38 H 11.216776 10.978706 8.584391 7.387128 7.378670 39 H 13.423795 12.994104 10.615876 9.476080 9.294650 40 H 12.359267 11.379049 9.330836 8.420115 7.826500 41 H 9.895970 8.990374 6.913137 5.949674 5.389024 42 H 4.146585 2.666703 1.086070 2.177752 2.915634 43 H 3.904366 3.175884 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439556 2.727922 2.346316 1.338913 0.000000 21 C 2.639086 3.741345 4.074367 3.659000 2.644538 22 C 3.098124 4.146462 4.665055 4.599582 3.857578 23 C 4.748969 5.607959 6.340000 6.639622 6.124038 24 C 4.809367 5.543584 5.970725 6.148789 5.719922 25 C 6.040870 6.588634 6.823461 7.025014 6.759270 26 C 7.158607 7.707364 8.051471 8.348636 8.088120 27 C 8.344241 8.780487 8.990084 9.289404 9.131944 28 C 8.571338 8.888000 8.870600 9.091364 9.043056 29 C 7.672869 7.947647 7.781465 7.900272 7.884133 30 C 6.366372 6.746964 6.681293 6.777074 6.654584 31 C 9.926222 10.165850 10.062889 10.287530 10.314522 32 H 5.547587 6.175108 6.865781 6.523188 5.705503 33 H 5.512929 6.113404 6.001619 4.919228 3.920747 34 H 1.082050 2.112246 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160812 3.326640 36 H 3.477877 4.395204 4.393295 3.715547 2.709081 37 H 5.579848 6.384199 7.203214 7.608185 7.135645 38 H 7.262670 7.902433 8.425979 8.776098 8.434438 39 H 9.230047 9.676617 9.957036 10.306602 10.140536 40 H 8.129924 8.299869 7.946727 7.990368 8.071950 41 H 5.773505 6.113467 5.892909 5.864416 5.763420 42 H 4.309154 5.251122 5.278717 4.281636 2.975033 43 H 4.676247 5.872690 6.294018 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217089 1.367489 0.000000 25 C 4.864828 3.588831 2.539545 1.475933 0.000000 26 C 6.093774 4.721067 3.028391 2.508342 1.400615 27 C 7.279648 5.973837 4.409632 3.779561 2.421903 28 C 7.451672 6.309444 5.209103 4.270226 2.794423 29 C 6.492897 5.521994 4.950438 3.765428 2.422062 30 C 5.133228 4.137159 3.768398 2.486315 1.400062 31 C 8.829857 7.727398 6.620189 5.705425 4.229636 32 H 6.295449 7.319366 9.048543 9.453888 10.879161 33 H 5.003014 6.456216 8.792538 8.603237 9.779529 34 H 2.953478 3.063023 4.299726 4.663266 5.987308 35 H 4.923399 5.325319 6.754637 6.300088 6.963712 36 H 1.085130 2.130260 4.480273 3.914141 4.953290 37 H 4.931803 3.482818 1.080098 2.211371 2.943404 38 H 6.288225 4.840305 2.737444 2.738093 2.162746 39 H 8.220312 6.865115 5.070727 4.653149 3.404464 40 H 6.953979 6.157778 5.889755 4.632822 3.404749 41 H 4.484986 3.744576 4.035300 2.679169 2.147681 42 H 2.758854 4.154236 6.485942 6.219250 7.373040 43 H 3.082915 4.120040 6.095578 6.159900 7.451891 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912831 13.227965 13.598326 12.712968 11.340628 33 H 11.050872 12.175497 12.169797 11.034537 9.786425 34 H 6.960533 8.219176 8.620492 7.866991 6.541808 35 H 8.145379 8.963176 8.751094 7.671254 6.704045 36 H 6.255138 7.325407 7.327931 6.258944 4.971272 37 H 2.922563 4.252532 5.282336 5.303559 4.304189 38 H 1.084259 2.131103 3.384619 3.872562 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872079 40 H 3.872503 3.408053 2.156954 1.084046 2.147474 41 H 3.392747 3.871449 3.392167 2.144482 1.083308 42 H 8.613458 9.736079 9.783944 8.717604 7.449497 43 H 8.518494 9.747296 10.032434 9.151160 7.833209 31 32 33 34 35 31 C 0.000000 32 H 15.005785 0.000000 33 H 13.458555 4.166984 0.000000 34 H 10.006890 5.504103 6.080883 0.000000 35 H 9.852938 7.879754 6.995937 4.191210 0.000000 36 H 8.646070 6.865147 4.864159 3.963007 5.178534 37 H 6.621954 9.745317 9.770886 5.004843 7.558316 38 H 4.582938 11.781744 11.257332 6.905206 8.589691 39 H 2.675689 14.045567 13.147765 9.024559 9.917459 40 H 2.676308 13.174774 11.220772 8.448070 7.758295 41 H 4.595884 10.705668 8.914660 6.104722 5.945914 42 H 11.092815 5.195701 2.573313 4.785299 6.272445 43 H 11.397426 4.810910 3.530613 4.753899 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591440 2.279742 0.000000 39 H 8.314131 4.705911 2.453794 0.000000 40 H 6.590803 6.321148 4.956573 4.303199 0.000000 41 H 4.194918 4.776283 4.296272 4.955356 2.475331 42 H 2.491770 7.491309 8.824362 10.690166 8.997887 43 H 3.227705 6.971426 8.519083 10.597549 9.609937 41 42 43 41 H 0.000000 42 H 6.657878 0.000000 43 H 7.235787 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258698 0.0643704 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8813291981 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8471809598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000026 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1971. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2027 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1971. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2500 2427. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001131 -0.000000422 -0.000000123 2 9 -0.000000091 -0.000001604 0.000000091 3 9 -0.000001071 0.000001228 0.000000083 4 8 0.000001259 0.000000832 -0.000000187 5 1 0.000001199 0.000000808 -0.000000030 6 7 0.000000071 0.000002387 -0.000000199 7 7 0.000001099 0.000001348 -0.000000051 8 7 0.000000352 0.000001730 -0.000000021 9 7 0.000000056 -0.000000076 0.000000038 10 7 -0.000000987 -0.000001924 0.000000097 11 6 0.000000687 0.000001526 0.000000278 12 6 -0.000000510 0.000001993 -0.000000227 13 6 0.000000243 0.000001823 -0.000000244 14 6 0.000000098 0.000000138 -0.000000001 15 6 -0.000000043 0.000000595 0.000000102 16 6 -0.000000127 -0.000000375 0.000000038 17 6 -0.000000675 -0.000001294 -0.000000055 18 6 -0.000001248 -0.000000598 0.000000114 19 6 -0.000001541 -0.000000089 0.000000103 20 6 -0.000001225 0.000000192 0.000000211 21 6 0.000000168 0.000000808 -0.000000296 22 6 0.000000397 0.000000060 0.000000095 23 6 0.000001329 -0.000000690 -0.000000240 24 6 0.000000467 -0.000000596 0.000000059 25 6 0.000000177 -0.000000842 -0.000000048 26 6 0.000000712 -0.000001254 -0.000000175 27 6 0.000000279 -0.000001624 0.000000084 28 6 -0.000000388 -0.000001466 -0.000000115 29 6 -0.000000807 -0.000000911 -0.000000015 30 6 -0.000000590 -0.000000929 0.000000040 31 6 -0.000000779 -0.000001723 0.000000351 32 1 0.000001087 0.000001443 -0.000000080 33 1 -0.000000761 0.000002376 0.000000106 34 1 0.000000635 -0.000000651 -0.000000077 35 1 -0.000001636 -0.000001418 0.000000170 36 1 -0.000000432 0.000000845 0.000000151 37 1 0.000001649 -0.000001018 -0.000000164 38 1 0.000001236 -0.000001235 -0.000000073 39 1 0.000000720 -0.000001763 -0.000000045 40 1 -0.000001491 -0.000001042 0.000000166 41 1 -0.000000952 -0.000000536 0.000000097 42 1 -0.000000365 0.000001888 0.000000032 43 1 0.000000667 0.000002057 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000103 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 29 DE= 4.55D-12 DEPred=-4.08D-11 R=-1.11D-01 Trust test=-1.11D-01 RLast= 9.24D-05 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00171 0.00548 0.00723 0.01056 Eigenvalues --- 0.01139 0.01457 0.01478 0.01576 0.01664 Eigenvalues --- 0.01815 0.01844 0.01882 0.02003 0.02030 Eigenvalues --- 0.02097 0.02106 0.02151 0.02158 0.02188 Eigenvalues --- 0.02202 0.02212 0.02230 0.02262 0.02330 Eigenvalues --- 0.02384 0.02466 0.02507 0.02551 0.02624 Eigenvalues --- 0.02831 0.03196 0.03341 0.05184 0.05544 Eigenvalues --- 0.05641 0.06089 0.06684 0.06922 0.07281 Eigenvalues --- 0.07840 0.08139 0.09094 0.09962 0.11999 Eigenvalues --- 0.13052 0.15070 0.15507 0.15862 0.15962 Eigenvalues --- 0.15985 0.15999 0.16003 0.16007 0.16123 Eigenvalues --- 0.16579 0.17599 0.18015 0.20465 0.20848 Eigenvalues --- 0.21683 0.22162 0.22613 0.22949 0.23688 Eigenvalues --- 0.24013 0.24083 0.24301 0.24771 0.24945 Eigenvalues --- 0.24986 0.25024 0.25791 0.26024 0.26653 Eigenvalues --- 0.29109 0.29592 0.30536 0.31367 0.32120 Eigenvalues --- 0.33081 0.33741 0.34249 0.34818 0.34892 Eigenvalues --- 0.35029 0.35110 0.35223 0.35284 0.35386 Eigenvalues --- 0.35424 0.35488 0.35576 0.35747 0.35859 Eigenvalues --- 0.35960 0.36063 0.36277 0.39906 0.40593 Eigenvalues --- 0.41967 0.42545 0.43446 0.45692 0.45949 Eigenvalues --- 0.46669 0.47875 0.48364 0.48492 0.49666 Eigenvalues --- 0.49862 0.51254 0.52054 0.52913 0.53695 Eigenvalues --- 0.55901 0.57072 0.57373 0.57933 0.60400 Eigenvalues --- 0.64378 0.67141 1.27926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.86433611D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.28156 -0.28156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.101626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727226 5.241080 7.313617 2 9 0 -1.081341 8.017235 3.886935 3 9 0 3.942501 9.708325 4.066180 4 8 0 3.113848 5.632730 4.849594 5 1 0 3.282114 5.418392 3.910307 6 7 0 5.206179 7.486931 0.927384 7 7 0 4.349445 6.049115 2.434143 8 7 0 4.957282 7.084173 3.061976 9 7 0 2.067194 7.504666 8.473887 10 7 0 -0.540632 9.411101 15.373796 11 6 0 4.522814 6.339640 1.157278 12 6 0 5.457023 7.928633 2.149165 13 6 0 4.960871 7.153993 4.513234 14 6 0 3.562659 6.916468 5.053994 15 6 0 2.450300 8.030537 4.955663 16 6 0 1.092439 7.559659 4.617357 17 6 0 0.153142 8.435621 4.211330 18 6 0 0.395739 9.854192 4.353622 19 6 0 1.685458 10.264690 4.333215 20 6 0 2.693517 9.394618 4.472797 21 6 0 3.119570 7.537850 6.307044 22 6 0 2.338275 6.871687 7.369262 23 6 0 1.066922 5.465426 8.879546 24 6 0 1.346010 6.720198 9.346115 25 6 0 0.942462 7.281827 10.649994 26 6 0 0.409402 6.470484 11.659595 27 6 0 0.024222 7.012959 12.874889 28 6 0 0.174500 8.386486 13.099230 29 6 0 0.712577 9.206932 12.101721 30 6 0 1.092149 8.653167 10.889148 31 6 0 -0.220906 8.953112 14.357175 32 1 0 4.143351 5.700654 0.373297 33 1 0 5.982799 8.833438 2.414338 34 1 0 0.856103 6.508120 4.713497 35 1 0 -0.443114 10.491949 4.627577 36 1 0 3.765491 8.310085 6.711945 37 1 0 0.508851 4.673441 9.356963 38 1 0 0.301363 5.402466 11.507006 39 1 0 -0.386209 6.377535 13.651204 40 1 0 0.829622 10.270181 12.277669 41 1 0 1.509211 9.282334 10.112126 42 1 0 5.360773 8.120006 4.807250 43 1 0 5.603797 6.363861 4.908932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228501 0.000000 3 F 5.950594 5.303857 0.000000 4 O 2.854386 4.920588 4.232124 0.000000 5 H 3.745883 5.078806 4.343263 0.978016 0.000000 6 N 7.611237 6.969438 4.047655 4.816601 4.108370 7 N 5.598054 5.956302 4.027278 2.744900 1.927709 8 N 5.648602 6.165722 2.987370 2.949663 2.510115 9 N 2.566248 5.587139 5.272644 4.211310 5.162832 10 N 9.354077 11.583748 12.167540 11.763934 12.726614 11 C 6.850011 6.455378 4.488487 4.014736 3.157087 12 C 6.914181 6.765937 3.022586 4.248995 3.759409 13 C 4.685920 6.135614 2.785955 2.416377 2.488787 14 C 3.358814 4.913293 2.985720 1.375207 1.905507 15 C 3.723420 3.689829 2.415122 2.490186 2.933937 16 C 3.612281 2.338421 3.611567 2.802335 3.143187 17 C 4.723030 1.343216 4.000010 4.126664 4.357149 18 C 5.640499 2.402910 3.561379 5.045280 5.310746 19 C 5.841335 3.592409 2.339891 4.874628 5.120036 20 C 5.124047 4.060785 1.350448 3.804005 4.058721 21 C 2.868269 4.871795 3.226399 2.398682 3.203572 22 C 1.742227 5.013248 4.640088 2.912946 3.868756 23 C 1.714196 6.004409 7.031333 4.523097 5.440830 24 C 2.542472 6.113672 6.599121 4.952428 5.915337 25 C 3.988975 7.097575 7.631169 6.409296 7.373585 26 C 4.704851 8.064055 8.979218 7.375091 8.331317 27 C 6.080093 9.111210 10.010558 8.709545 9.670586 28 C 6.765934 9.304830 9.876289 9.180383 10.144120 29 C 6.299479 8.492127 8.674890 8.434119 9.383753 30 C 4.982980 7.359311 7.469322 7.048866 7.997746 31 C 8.196714 10.547139 11.126945 10.608469 11.571623 32 H 7.363213 6.708920 5.453361 4.593661 3.651279 33 H 7.417403 7.262011 2.767096 4.940231 4.603711 34 H 3.020739 2.591201 4.492904 2.425333 2.778157 35 H 6.284649 2.660845 4.490306 6.026049 6.335044 36 H 3.733005 5.617671 2.997746 3.325841 4.055209 37 H 2.445795 6.605366 8.070464 5.293639 6.157272 38 H 4.432115 8.174005 9.336177 7.230783 8.160574 39 H 6.776663 9.925360 11.031981 9.501236 10.452829 40 H 7.123156 8.895614 8.799673 9.049858 9.978342 41 H 4.920460 6.860353 6.531143 6.602175 7.519029 42 H 5.269986 6.508332 2.254648 3.352165 3.524777 43 H 4.697973 6.961982 3.828260 2.595750 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173326 6.618595 6.149650 0.000000 10 N 15.666113 14.235534 13.682930 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400706 12 C 1.323168 2.200121 1.340179 7.188380 14.596591 13 C 3.609619 2.432533 1.452941 4.917633 12.381958 14 C 4.478337 2.869661 2.437464 3.778632 11.382377 15 C 4.910948 3.727043 3.281252 3.577878 10.926534 16 C 5.526667 4.201935 4.193126 3.978189 11.036111 17 C 6.100614 5.144196 5.121248 4.764416 11.226466 18 C 6.362654 5.813330 5.490813 5.028978 11.068756 19 C 5.631262 5.336138 4.736725 4.990853 11.295066 20 C 4.745808 4.253304 3.528909 4.469107 11.370655 21 C 5.770379 4.327619 3.756790 2.409109 9.955509 22 C 7.078220 5.392294 5.045499 1.301670 8.877460 23 C 9.190039 7.256643 7.183269 2.307293 7.767102 24 C 9.293214 7.566130 7.257008 1.377055 6.865371 25 C 10.618404 8.979272 8.586959 2.459700 5.389590 26 C 11.799262 10.040440 9.745710 3.737184 4.831676 27 C 13.031508 11.342210 10.983324 4.876918 3.509229 28 C 13.201547 11.689206 11.194529 5.074810 2.595169 29 C 12.166210 10.800957 10.209829 4.230115 3.509800 30 C 10.840761 9.427522 8.869363 2.846621 4.832443 31 C 14.558923 13.095037 12.565352 6.476610 1.159956 32 H 2.151139 2.100235 3.131390 8.554790 16.146891 33 H 2.151106 3.228110 2.128626 7.335920 14.520206 34 H 5.849435 4.196377 4.458590 4.074356 11.136433 35 H 7.391621 6.893369 6.574824 5.479015 10.800879 36 H 6.017833 4.873661 4.030570 2.576306 9.735636 37 H 10.051786 8.035425 8.076324 3.350238 7.729756 38 H 11.846123 9.956001 9.788986 4.091114 5.632955 39 H 13.942782 12.180178 11.882086 5.839026 3.491947 40 H 12.479171 11.273932 10.588541 4.862963 3.493082 41 H 10.062332 8.801821 8.150197 2.480983 5.648328 42 H 3.934215 3.308023 2.069236 4.966944 12.171500 43 H 4.155973 2.792319 2.085204 5.149553 12.512117 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054507 3.612635 1.517840 0.000000 15 C 4.645662 4.114268 2.695745 1.577391 0.000000 16 C 5.022755 5.027695 3.891038 2.589659 1.476470 17 C 5.728385 5.713205 4.984774 3.826580 2.448480 18 C 6.292968 5.846709 5.306315 4.376086 2.812364 19 C 5.791648 4.944890 4.520749 3.905636 2.442102 20 C 4.865376 3.896838 3.187935 2.689689 1.467321 21 C 5.470364 4.785850 2.599132 1.467166 1.586472 22 C 6.606363 6.171965 3.887751 2.619463 2.679729 23 C 8.505343 8.404666 6.089235 4.792606 4.887780 24 C 8.791698 8.375968 6.050797 4.834703 4.713016 25 C 10.189126 9.646954 7.336469 6.189841 5.937976 26 C 11.279890 10.865218 8.500207 7.333204 7.179257 27 C 12.569530 12.057983 9.711214 8.584651 8.344787 28 C 12.872748 12.166290 9.906953 8.852479 8.463076 29 C 11.938178 11.099423 8.935753 7.939751 7.447800 30 C 10.575025 9.796141 7.607024 6.570279 6.118700 31 C 14.267810 13.502739 11.269021 10.247559 9.817073 32 H 1.080241 3.137408 4.463139 4.870763 5.412287 33 H 3.151315 1.079551 2.875801 4.061974 4.425102 34 H 5.110758 5.455467 4.160094 2.758284 2.217625 35 H 7.344732 6.893818 6.352800 5.386289 3.812877 36 H 5.942265 4.881163 2.756775 2.175341 2.211878 37 H 9.280244 9.329149 7.031026 5.733450 5.866068 38 H 11.216765 10.978686 8.584388 7.387125 7.378671 39 H 13.423790 12.994083 10.615868 9.476077 9.294657 40 H 12.359284 11.379028 9.330824 8.420116 7.826517 41 H 9.895987 8.990355 6.913131 5.949678 5.389041 42 H 4.146586 2.666704 1.086070 2.177751 2.915628 43 H 3.904359 3.175905 1.092813 2.119590 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412433 1.446183 0.000000 19 C 2.783811 2.389214 1.353625 0.000000 20 C 2.439554 2.727919 2.346315 1.338914 0.000000 21 C 2.639086 3.741350 4.074378 3.659007 2.644536 22 C 3.098127 4.146472 4.665069 4.599589 3.857576 23 C 4.748970 5.607967 6.340011 6.639627 6.124035 24 C 4.809381 5.543612 5.970756 6.148806 5.719924 25 C 6.040893 6.588677 6.823509 7.025042 6.759279 26 C 7.158627 7.707404 8.051515 8.348662 8.088127 27 C 8.344267 8.780538 8.990140 9.289438 9.131955 28 C 8.571372 8.888062 8.870669 9.091406 9.043071 29 C 7.672907 7.947714 7.781540 7.900318 7.884151 30 C 6.366405 6.747023 6.681358 6.777114 6.654599 31 C 9.926260 10.165918 10.062966 10.287577 10.314540 32 H 5.547613 6.175136 6.865818 6.523236 5.705548 33 H 5.512842 6.113291 6.001499 4.919116 3.920656 34 H 1.082050 2.112246 3.396711 3.865781 3.430145 35 H 3.310038 2.181116 1.088787 2.160813 3.326641 36 H 3.477880 4.395213 4.393311 3.715558 2.709082 37 H 5.579846 6.384204 7.203221 7.608187 7.135640 38 H 7.262681 7.902461 8.426012 8.776116 8.434440 39 H 9.230071 9.676665 9.957089 10.306634 10.140546 40 H 8.129967 8.299943 7.946811 7.990421 8.071972 41 H 5.773542 6.113530 5.892980 5.864460 5.763438 42 H 4.309145 5.251110 5.278707 4.281625 2.975021 43 H 4.676248 5.872689 6.294017 5.558893 4.224385 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889225 2.423811 0.000000 24 C 3.612482 2.217089 1.367489 0.000000 25 C 4.864830 3.588831 2.539545 1.475933 0.000000 26 C 6.093774 4.721066 3.028390 2.508342 1.400615 27 C 7.279648 5.973836 4.409631 3.779560 2.421902 28 C 7.451672 6.309443 5.209101 4.270225 2.794422 29 C 6.492899 5.521995 4.950438 3.765428 2.422063 30 C 5.133230 4.137160 3.768398 2.486316 1.400062 31 C 8.829857 7.727397 6.620187 5.705423 4.229635 32 H 6.295456 7.319368 9.048536 9.453891 10.879168 33 H 5.002977 6.456183 8.792511 8.603204 9.779495 34 H 2.953475 3.063022 4.299723 4.663275 5.987326 35 H 4.923416 5.325341 6.754656 6.300133 6.963779 36 H 1.085130 2.130259 4.480274 3.914139 4.953286 37 H 4.931805 3.482819 1.080097 2.211372 2.943404 38 H 6.288224 4.840304 2.737442 2.738093 2.162747 39 H 8.220311 6.865114 5.070725 4.653149 3.404464 40 H 6.953981 6.157779 5.889755 4.632822 3.404749 41 H 4.484990 3.744579 4.035302 2.679170 2.147682 42 H 2.758854 4.154239 6.485950 6.219251 7.373037 43 H 3.082913 4.120042 6.095588 6.159896 7.451879 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399818 0.000000 29 C 2.788465 2.425931 1.399173 0.000000 30 C 2.413263 2.788175 2.407833 1.386024 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720389 32 H 11.912830 13.227969 13.598339 12.712990 11.340647 33 H 11.050840 12.175463 12.169758 11.034496 9.786386 34 H 6.960548 8.219197 8.620519 7.867022 6.541835 35 H 8.145443 8.963255 8.751190 7.671357 6.704135 36 H 6.255134 7.325402 7.327924 6.258938 4.971266 37 H 2.922562 4.252530 5.282335 5.303560 4.304190 38 H 1.084259 2.131102 3.384619 3.872563 3.402080 39 H 2.146659 1.083920 2.157534 3.407891 3.872079 40 H 3.872505 3.408055 2.156955 1.084045 2.147473 41 H 3.392748 3.871449 3.392166 2.144481 1.083308 42 H 8.613456 9.736073 9.783934 8.717593 7.449489 43 H 8.518483 9.747279 10.032410 9.151136 7.833190 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458515 4.166984 0.000000 34 H 10.006921 5.504120 6.080809 0.000000 35 H 9.853044 7.879788 6.995815 4.191210 0.000000 36 H 8.646062 6.865156 4.864131 3.963006 5.178559 37 H 6.621953 9.745306 9.770860 5.004838 7.558331 38 H 4.582937 11.781734 11.257304 6.905213 8.589740 39 H 2.675690 14.045565 13.147733 9.024578 9.917535 40 H 2.676309 13.174803 11.220728 8.448106 7.758411 41 H 4.595883 10.705695 8.914619 6.104753 5.946009 42 H 11.092803 5.195702 2.573311 4.785292 6.272440 43 H 11.397398 4.810897 3.530645 4.753904 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552207 0.000000 38 H 6.591437 2.279741 0.000000 39 H 8.314126 4.705909 2.453793 0.000000 40 H 6.590795 6.321148 4.956574 4.303201 0.000000 41 H 4.194913 4.776284 4.296273 4.955356 2.475330 42 H 2.491770 7.491318 8.824363 10.690161 8.997874 43 H 3.227694 6.971439 8.519076 10.597532 9.609909 41 42 43 41 H 0.000000 42 H 6.657871 0.000000 43 H 7.235768 1.775795 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258688 0.0643703 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8806622936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8465140677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000040 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1947 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2703 2502. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000000722 -0.000000433 -0.000000587 2 9 0.000000156 -0.000001617 0.000000112 3 9 -0.000000854 0.000001409 -0.000000127 4 8 0.000001253 0.000000925 0.000000221 5 1 0.000001515 0.000000643 -0.000000344 6 7 0.000000429 0.000001739 0.000000441 7 7 0.000000749 0.000001555 -0.000000535 8 7 0.000000483 0.000001942 0.000000657 9 7 -0.000000031 -0.000000459 -0.000000067 10 7 -0.000000967 -0.000002075 -0.000000160 11 6 0.000000201 0.000001599 -0.000000003 12 6 -0.000000129 0.000002006 -0.000000373 13 6 -0.000000036 0.000001629 -0.000000250 14 6 -0.000000591 0.000000789 -0.000000346 15 6 0.000000205 0.000000019 -0.000000393 16 6 -0.000000118 -0.000000341 0.000000112 17 6 -0.000001026 -0.000001343 0.000000017 18 6 -0.000000799 -0.000000958 0.000000085 19 6 -0.000001725 -0.000000190 -0.000000178 20 6 -0.000001505 0.000000828 0.000000668 21 6 -0.000000092 0.000000445 0.000000617 22 6 0.000000905 0.000000011 0.000000446 23 6 0.000002246 -0.000000587 -0.000000235 24 6 0.000000022 -0.000000168 -0.000000061 25 6 0.000000218 -0.000000636 -0.000000032 26 6 0.000000825 -0.000000784 -0.000000337 27 6 0.000000475 -0.000000700 -0.000000033 28 6 -0.000000522 -0.000001600 0.000000080 29 6 -0.000001080 -0.000001632 0.000000460 30 6 -0.000000593 -0.000001389 -0.000000049 31 6 -0.000000745 -0.000001577 0.000000475 32 1 0.000000989 0.000001438 -0.000000345 33 1 -0.000000685 0.000002531 0.000000053 34 1 0.000000542 -0.000000702 -0.000000125 35 1 -0.000001654 -0.000001256 0.000000246 36 1 -0.000000502 0.000001186 0.000000178 37 1 0.000001602 -0.000001139 -0.000000072 38 1 0.000001224 -0.000001503 -0.000000205 39 1 0.000000627 -0.000001728 0.000000065 40 1 -0.000001520 -0.000001001 0.000000250 41 1 -0.000000842 -0.000000546 -0.000000141 42 1 -0.000000273 0.000001970 0.000000021 43 1 0.000000900 0.000001700 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002531 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 0.000000661 RMS 0.000000198 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 30 DE= -5.46D-12 DEPred=-5.10D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 1.61D-04 DXMaxT set to 7.50D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00170 0.00376 0.00768 0.00973 Eigenvalues --- 0.01129 0.01384 0.01516 0.01593 0.01803 Eigenvalues --- 0.01855 0.01889 0.01900 0.02065 0.02086 Eigenvalues --- 0.02100 0.02112 0.02151 0.02161 0.02189 Eigenvalues --- 0.02202 0.02212 0.02227 0.02243 0.02305 Eigenvalues --- 0.02419 0.02464 0.02531 0.02589 0.02633 Eigenvalues --- 0.02653 0.03413 0.04334 0.05114 0.05471 Eigenvalues --- 0.05600 0.05958 0.06636 0.06960 0.07478 Eigenvalues --- 0.07734 0.08140 0.09103 0.09887 0.12200 Eigenvalues --- 0.12989 0.15082 0.15691 0.15877 0.15960 Eigenvalues --- 0.15996 0.16001 0.16005 0.16019 0.16126 Eigenvalues --- 0.16680 0.17651 0.18325 0.20326 0.21013 Eigenvalues --- 0.21964 0.22167 0.22886 0.23062 0.23813 Eigenvalues --- 0.24017 0.24198 0.24554 0.24745 0.24871 Eigenvalues --- 0.24999 0.25041 0.25729 0.25968 0.27031 Eigenvalues --- 0.28160 0.29671 0.30247 0.31007 0.31492 Eigenvalues --- 0.32882 0.33127 0.34288 0.34784 0.34952 Eigenvalues --- 0.34985 0.35163 0.35242 0.35359 0.35418 Eigenvalues --- 0.35427 0.35470 0.35579 0.35729 0.35802 Eigenvalues --- 0.35960 0.35984 0.36356 0.40287 0.41993 Eigenvalues --- 0.42468 0.42558 0.43876 0.45806 0.46422 Eigenvalues --- 0.46787 0.47615 0.48063 0.48684 0.49543 Eigenvalues --- 0.50540 0.51228 0.52041 0.52757 0.54009 Eigenvalues --- 0.56400 0.56978 0.57757 0.58089 0.62371 Eigenvalues --- 0.64538 0.66445 1.28329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.19321612D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48490 0.51510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05237 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98084 0.00000 -0.00001 -0.00000 -0.00001 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 0.00000 2.79012 R24 2.77283 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.258697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727205 5.241090 7.313611 2 9 0 -1.081344 8.017191 3.886893 3 9 0 3.942480 9.708329 4.066171 4 8 0 3.113857 5.632732 4.849605 5 1 0 3.282127 5.418392 3.910318 6 7 0 5.206205 7.486939 0.927396 7 7 0 4.349441 6.049135 2.434149 8 7 0 4.957286 7.084186 3.061987 9 7 0 2.067188 7.504670 8.473890 10 7 0 -0.540596 9.411098 15.373817 11 6 0 4.522823 6.339657 1.157285 12 6 0 5.457045 7.928639 2.149178 13 6 0 4.960869 7.154006 4.513244 14 6 0 3.562655 6.916476 5.053998 15 6 0 2.450287 8.030531 4.955651 16 6 0 1.092434 7.559638 4.617335 17 6 0 0.153132 8.435590 4.211298 18 6 0 0.395714 9.854164 4.353588 19 6 0 1.685430 10.264673 4.333189 20 6 0 2.693496 9.394613 4.472782 21 6 0 3.119552 7.537860 6.307042 22 6 0 2.338262 6.871693 7.369262 23 6 0 1.066913 5.465432 8.879546 24 6 0 1.346004 6.720202 9.346118 25 6 0 0.942463 7.281829 10.650000 26 6 0 0.409362 6.470494 11.659585 27 6 0 0.024192 7.012967 12.874883 28 6 0 0.174519 8.386486 13.099244 29 6 0 0.712638 9.206923 12.101750 30 6 0 1.092200 8.653160 10.889173 31 6 0 -0.220877 8.953111 14.357193 32 1 0 4.143357 5.700677 0.373301 33 1 0 5.982829 8.833439 2.414355 34 1 0 0.856107 6.508097 4.713474 35 1 0 -0.443145 10.491914 4.627537 36 1 0 3.765460 8.310108 6.711942 37 1 0 0.508844 4.673445 9.356962 38 1 0 0.301281 5.402483 11.506981 39 1 0 -0.386272 6.377550 13.651186 40 1 0 0.829721 10.270165 12.277713 41 1 0 1.509293 9.282322 10.112163 42 1 0 5.360768 8.120019 4.807263 43 1 0 5.603794 6.363873 4.908944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228487 0.000000 3 F 5.950591 5.303857 0.000000 4 O 2.854385 4.920586 4.232124 0.000000 5 H 3.745880 5.078797 4.343260 0.978016 0.000000 6 N 7.611243 6.969438 4.047652 4.816609 4.108380 7 N 5.598054 5.956268 4.027258 2.744902 1.927711 8 N 5.648605 6.165714 2.987364 2.949666 2.510118 9 N 2.566248 5.587170 5.272648 4.211308 5.162830 10 N 9.354080 11.583817 12.167546 11.763933 12.726615 11 C 6.850013 6.455351 4.488470 4.014742 3.157095 12 C 6.914188 6.765946 3.022592 4.249003 3.759418 13 C 4.685924 6.135613 2.785957 2.416375 2.488785 14 C 3.358816 4.913292 2.985718 1.375208 1.905507 15 C 3.723413 3.689829 2.415123 2.490183 2.933930 16 C 3.612271 2.338420 3.611567 2.802333 3.143177 17 C 4.723016 1.343215 4.000011 4.126662 4.357141 18 C 5.640484 2.402910 3.561379 5.045277 5.310738 19 C 5.841323 3.592408 2.339892 4.874625 5.120029 20 C 5.124039 4.060785 1.350448 3.804004 4.058717 21 C 2.868269 4.871797 3.226398 2.398682 3.203571 22 C 1.742227 5.013259 4.640088 2.912945 3.868754 23 C 1.714196 6.004420 7.031332 4.523096 5.440828 24 C 2.542473 6.113700 6.599123 4.952426 5.915336 25 C 3.988976 7.097618 7.631173 6.409295 7.373584 26 C 4.704852 8.064070 8.979222 7.375091 8.331316 27 C 6.080095 9.111237 10.010562 8.709545 9.670586 28 C 6.765937 9.304890 9.876295 9.180382 10.144120 29 C 6.299481 8.492215 8.674896 8.434116 9.383752 30 C 4.982981 7.359394 7.469326 7.048864 7.997745 31 C 8.196717 10.547205 11.126950 10.608469 11.571624 32 H 7.363214 6.708879 5.453340 4.593668 3.651286 33 H 7.417413 7.262037 2.767120 4.940240 4.603721 34 H 3.020733 2.591200 4.492903 2.425331 2.778145 35 H 6.284629 2.660847 4.490306 6.026046 6.335036 36 H 3.733009 5.617670 2.997742 3.325843 4.055210 37 H 2.445794 6.605376 8.070463 5.293637 6.157270 38 H 4.432117 8.173989 9.336182 7.230786 8.160575 39 H 6.776665 9.925370 11.031985 9.501236 10.452829 40 H 7.123158 8.895725 8.799678 9.049854 9.978341 41 H 4.920461 6.860463 6.531148 6.602171 7.519027 42 H 5.269990 6.508338 2.254659 3.352164 3.524776 43 H 4.697979 6.961977 3.828265 2.595742 2.698394 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173329 6.618589 6.149648 0.000000 10 N 15.666116 14.235528 13.682923 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805133 15.400706 12 C 1.323168 2.200121 1.340179 7.188383 14.596590 13 C 3.609618 2.432534 1.452941 4.917628 12.381948 14 C 4.478340 2.869655 2.437464 3.778631 11.382375 15 C 4.910948 3.727021 3.281246 3.577890 10.926552 16 C 5.526667 4.201906 4.193119 3.978213 11.036149 17 C 6.100614 5.144165 5.121241 4.764442 11.226518 18 C 6.362654 5.813299 5.490806 5.028999 11.068804 19 C 5.631260 5.336110 4.736718 4.990868 11.295099 20 C 4.745808 4.253281 3.528904 4.469117 11.370672 21 C 5.770382 4.327613 3.756790 2.409107 9.955506 22 C 7.078224 5.392289 5.045499 1.301669 8.877461 23 C 9.190044 7.256641 7.183270 2.307292 7.767105 24 C 9.293219 7.566127 7.257007 1.377055 6.865373 25 C 10.618408 8.979267 8.586956 2.459699 5.389592 26 C 11.799269 10.040440 9.745713 3.737186 4.831676 27 C 13.031514 11.342208 10.983325 4.876920 3.509229 28 C 13.201550 11.689201 11.194524 5.074810 2.595169 29 C 12.166211 10.800948 10.209818 4.230112 3.509801 30 C 10.840762 9.427513 8.869353 2.846617 4.832445 31 C 14.558926 13.095032 12.565347 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554788 16.146892 33 H 2.151106 3.228110 2.128627 7.335928 14.520208 34 H 5.849433 4.196350 4.458583 4.074383 11.136477 35 H 7.391622 6.893338 6.574817 5.479035 10.800935 36 H 6.017834 4.873658 4.030571 2.576299 9.735624 37 H 10.051793 8.035425 8.076325 3.350237 7.729762 38 H 11.846133 9.956005 9.788996 4.091120 5.632954 39 H 13.942789 12.180179 11.882091 5.839029 3.491947 40 H 12.479169 11.273920 10.588525 4.862958 3.493083 41 H 10.062331 8.801809 8.150181 2.480974 5.648330 42 H 3.934215 3.308022 2.069236 4.966939 12.171485 43 H 4.155969 2.792324 2.085204 5.149547 12.512101 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054506 3.612640 1.517839 0.000000 15 C 4.645647 4.114276 2.695745 1.577388 0.000000 16 C 5.022735 5.027703 3.891037 2.589658 1.476470 17 C 5.728361 5.713216 4.984773 3.826578 2.448480 18 C 6.292943 5.846720 5.306315 4.376083 2.812363 19 C 5.791624 4.944900 4.520749 3.905633 2.442101 20 C 4.865358 3.896847 3.187936 2.689686 1.467322 21 C 5.470362 4.785856 2.599135 1.467167 1.586473 22 C 6.606362 6.171970 3.887750 2.619463 2.679733 23 C 8.505345 8.404671 6.089234 4.792606 4.887781 24 C 8.791699 8.375973 6.050794 4.834704 4.713025 25 C 10.189126 9.646957 7.336463 6.189840 5.937988 26 C 11.279893 10.865225 8.500211 7.333207 7.179263 27 C 12.569532 12.057989 9.711214 8.584653 8.344795 28 C 12.872748 12.166291 9.906944 8.852478 8.463092 29 C 11.938176 11.099419 8.935735 7.939745 7.447823 30 C 10.575023 9.796138 7.607006 6.570273 6.118722 31 C 14.267810 13.502739 11.269011 10.247557 9.817091 32 H 1.080241 3.137409 4.463140 4.870761 5.412267 33 H 3.151316 1.079551 2.875802 4.061983 4.425122 34 H 5.110739 5.455473 4.160091 2.758285 2.217626 35 H 7.344707 6.893830 6.352800 5.386285 3.812875 36 H 5.942263 4.881167 2.756782 2.175343 2.211877 37 H 9.280247 9.329155 7.031025 5.733450 5.866069 38 H 11.216770 10.978700 8.584402 7.387133 7.378672 39 H 13.423793 12.994091 10.615874 9.476081 9.294662 40 H 12.359280 11.379019 9.330799 8.420108 7.826544 41 H 9.895983 8.990346 6.913103 5.949668 5.389069 42 H 4.146586 2.666704 1.086070 2.177752 2.915635 43 H 3.904361 3.175899 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639089 3.741351 4.074376 3.659004 2.644535 22 C 3.098137 4.146480 4.665073 4.599591 3.857578 23 C 4.748978 5.607974 6.340013 6.639627 6.124035 24 C 4.809401 5.543634 5.970772 6.148817 5.719931 25 C 6.040920 6.588710 6.823536 7.025060 6.759289 26 C 7.158638 7.707414 8.051521 8.348666 8.088131 27 C 8.344285 8.780557 8.990155 9.289448 9.131961 28 C 8.571407 8.888108 8.870710 9.091433 9.043086 29 C 7.672957 7.947782 7.781605 7.900361 7.884173 30 C 6.366455 6.747089 6.681420 6.777155 6.654621 31 C 9.926298 10.165968 10.063011 10.287607 10.314556 32 H 5.547585 6.175100 6.865782 6.523203 5.705524 33 H 5.512863 6.113318 6.001530 4.919146 3.920683 34 H 1.082050 2.112246 3.396711 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395211 4.393305 3.715551 2.709076 37 H 5.579852 6.384209 7.203221 7.608185 7.135639 38 H 7.262676 7.902448 8.425997 8.776108 8.434439 39 H 9.230079 9.676672 9.957092 10.306636 10.140549 40 H 8.130028 8.300030 7.946897 7.990477 8.072000 41 H 5.773608 6.113619 5.893068 5.864519 5.763468 42 H 4.309151 5.251118 5.278716 4.281635 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889224 2.423811 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539546 1.475933 0.000000 26 C 6.093776 4.721069 3.028389 2.508342 1.400615 27 C 7.279650 5.973838 4.409632 3.779561 2.421903 28 C 7.451670 6.309443 5.209105 4.270227 2.794423 29 C 6.492892 5.521993 4.950441 3.765428 2.422063 30 C 5.133223 4.137158 3.768402 2.486316 1.400062 31 C 8.829854 7.727398 6.620191 5.705425 4.229636 32 H 6.295451 7.319366 9.048539 9.453891 10.879169 33 H 5.002989 6.456192 8.792520 8.603212 9.779501 34 H 2.953482 3.063037 4.299737 4.663301 5.987358 35 H 4.923412 5.325343 6.754656 6.300149 6.963808 36 H 1.085130 2.130258 4.480273 3.914135 4.953279 37 H 4.931803 3.482818 1.080098 2.211372 2.943406 38 H 6.288232 4.840310 2.737439 2.738094 2.162747 39 H 8.220314 6.865117 5.070725 4.653150 3.404464 40 H 6.953972 6.157776 5.889759 4.632822 3.404749 41 H 4.484978 3.744573 4.035306 2.679169 2.147681 42 H 2.758858 4.154239 6.485948 6.219247 7.373029 43 H 3.082918 4.120042 6.095586 6.159891 7.451870 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399818 0.000000 29 C 2.788464 2.425930 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386024 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912831 13.227970 13.598341 12.712990 11.340648 33 H 11.050852 12.175472 12.169761 11.034493 9.786384 34 H 6.960564 8.219220 8.620559 7.867075 6.541888 35 H 8.145446 8.963269 8.751237 7.671434 6.704207 36 H 6.255137 7.325401 7.327913 6.258916 4.971244 37 H 2.922560 4.252531 5.282340 5.303567 4.304196 38 H 1.084259 2.131102 3.384619 3.872562 3.402079 39 H 2.146660 1.083920 2.157534 3.407889 3.872079 40 H 3.872504 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871449 3.392167 2.144482 1.083308 42 H 8.613459 9.736073 9.783922 8.717570 7.449467 43 H 8.518488 9.747280 10.032397 9.151110 7.833164 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458517 4.166984 0.000000 34 H 10.006963 5.504093 6.080826 0.000000 35 H 9.853097 7.879751 6.995846 4.191210 0.000000 36 H 8.646051 6.865152 4.864140 3.963010 5.178550 37 H 6.621959 9.745310 9.770868 5.004850 7.558328 38 H 4.582937 11.781736 11.257322 6.905212 8.589717 39 H 2.675690 14.045566 13.147746 9.024591 9.917533 40 H 2.676309 13.174803 11.220719 8.448169 7.758515 41 H 4.595884 10.705695 8.914610 6.104819 5.946112 42 H 11.092789 5.195703 2.573312 4.785297 6.272448 43 H 11.397384 4.810901 3.530637 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591451 2.279729 0.000000 39 H 8.314131 4.705907 2.453793 0.000000 40 H 6.590766 6.321157 4.956573 4.303199 0.000000 41 H 4.194877 4.776293 4.296273 4.955356 2.475330 42 H 2.491776 7.491316 8.824378 10.690166 8.997841 43 H 3.227709 6.971437 8.519097 10.597541 9.609872 41 42 43 41 H 0.000000 42 H 6.657836 0.000000 43 H 7.235729 1.775795 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258682 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8802168204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8460686053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000024 -0.000023 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 421. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2011 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 421. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2382 1525. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001046 -0.000000417 -0.000000241 2 9 -0.000000046 -0.000001616 0.000000118 3 9 -0.000000915 0.000001366 0.000000007 4 8 0.000001348 0.000000966 0.000000057 5 1 0.000001273 0.000000696 -0.000000265 6 7 0.000000233 0.000002146 0.000000119 7 7 0.000000727 0.000001462 -0.000000262 8 7 0.000000378 0.000001906 0.000000192 9 7 -0.000000076 -0.000000177 -0.000000128 10 7 -0.000001021 -0.000001909 0.000000117 11 6 0.000000514 0.000001587 0.000000218 12 6 -0.000000155 0.000001881 -0.000000417 13 6 0.000000163 0.000001814 -0.000000117 14 6 -0.000000403 0.000000069 -0.000000120 15 6 0.000000149 0.000000780 -0.000000095 16 6 -0.000000142 -0.000000361 0.000000131 17 6 -0.000000707 -0.000001341 -0.000000037 18 6 -0.000001013 -0.000000726 0.000000166 19 6 -0.000001534 -0.000000152 0.000000016 20 6 -0.000001696 0.000000219 0.000000262 21 6 0.000000258 0.000000603 0.000000002 22 6 0.000000559 0.000000100 0.000000226 23 6 0.000001608 -0.000000691 -0.000000268 24 6 0.000000400 -0.000000491 0.000000056 25 6 0.000000203 -0.000000769 -0.000000033 26 6 0.000000722 -0.000001139 -0.000000182 27 6 0.000000341 -0.000001079 0.000000124 28 6 -0.000000473 -0.000001468 0.000000081 29 6 -0.000000970 -0.000001244 0.000000299 30 6 -0.000000602 -0.000001041 0.000000024 31 6 -0.000000648 -0.000001879 -0.000000017 32 1 0.000001038 0.000001465 -0.000000153 33 1 -0.000000696 0.000002400 0.000000106 34 1 0.000000614 -0.000000652 -0.000000072 35 1 -0.000001658 -0.000001345 0.000000157 36 1 -0.000000444 0.000000932 0.000000147 37 1 0.000001605 -0.000001055 -0.000000111 38 1 0.000001251 -0.000001352 -0.000000136 39 1 0.000000697 -0.000001756 -0.000000051 40 1 -0.000001497 -0.000001050 0.000000164 41 1 -0.000000901 -0.000000536 -0.000000004 42 1 -0.000000359 0.000001929 0.000000011 43 1 0.000000829 0.000001924 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000096 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 DE= -3.18D-11 DEPred=-4.26D-11 R= 7.47D-01 Trust test= 7.47D-01 RLast= 1.15D-04 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00183 0.00278 0.00948 0.01068 Eigenvalues --- 0.01174 0.01403 0.01525 0.01565 0.01802 Eigenvalues --- 0.01842 0.01891 0.01956 0.02081 0.02088 Eigenvalues --- 0.02102 0.02119 0.02151 0.02162 0.02189 Eigenvalues --- 0.02205 0.02211 0.02227 0.02255 0.02347 Eigenvalues --- 0.02420 0.02468 0.02521 0.02580 0.02640 Eigenvalues --- 0.02775 0.03391 0.04294 0.05138 0.05533 Eigenvalues --- 0.05631 0.05885 0.06671 0.07033 0.07275 Eigenvalues --- 0.07608 0.08103 0.09086 0.09888 0.12148 Eigenvalues --- 0.13014 0.14902 0.15298 0.15898 0.15962 Eigenvalues --- 0.15997 0.16001 0.16003 0.16009 0.16111 Eigenvalues --- 0.16623 0.17607 0.18292 0.20361 0.20979 Eigenvalues --- 0.21508 0.22096 0.22528 0.22979 0.23775 Eigenvalues --- 0.24074 0.24222 0.24443 0.24707 0.24942 Eigenvalues --- 0.24980 0.25025 0.25887 0.26103 0.26905 Eigenvalues --- 0.28867 0.29726 0.30523 0.31472 0.31974 Eigenvalues --- 0.32468 0.32915 0.34152 0.34663 0.34902 Eigenvalues --- 0.34992 0.35139 0.35212 0.35315 0.35371 Eigenvalues --- 0.35424 0.35458 0.35592 0.35686 0.35762 Eigenvalues --- 0.35937 0.35971 0.36240 0.39275 0.40263 Eigenvalues --- 0.42007 0.42461 0.42592 0.45782 0.46175 Eigenvalues --- 0.46687 0.47858 0.47976 0.48627 0.49719 Eigenvalues --- 0.49920 0.51216 0.52185 0.52676 0.53931 Eigenvalues --- 0.55297 0.56600 0.57113 0.57869 0.61119 Eigenvalues --- 0.64372 0.66823 1.28110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.62822950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55778354D-03 Skip linear search -- no minimum in search direction. 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 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11321 -0.00000 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3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.025845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727236 5.241076 7.313622 2 9 0 -1.081349 8.017197 3.886935 3 9 0 3.942481 9.708320 4.066161 4 8 0 3.113857 5.632727 4.849602 5 1 0 3.282106 5.418398 3.910309 6 7 0 5.206223 7.486938 0.927388 7 7 0 4.349394 6.049164 2.434133 8 7 0 4.957279 7.084188 3.061977 9 7 0 2.067195 7.504666 8.473889 10 7 0 -0.540635 9.411113 15.373794 11 6 0 4.522792 6.339684 1.157271 12 6 0 5.457077 7.928623 2.149173 13 6 0 4.960869 7.153999 4.513235 14 6 0 3.562658 6.916470 5.053996 15 6 0 2.450293 8.030528 4.955658 16 6 0 1.092434 7.559639 4.617356 17 6 0 0.153131 8.435592 4.211327 18 6 0 0.395719 9.854166 4.353614 19 6 0 1.685435 10.264672 4.333202 20 6 0 2.693501 9.394609 4.472786 21 6 0 3.119565 7.537853 6.307044 22 6 0 2.338278 6.871686 7.369266 23 6 0 1.066940 5.465421 8.879555 24 6 0 1.346016 6.720196 9.346120 25 6 0 0.942466 7.281827 10.649998 26 6 0 0.409373 6.470493 11.659587 27 6 0 0.024192 7.012971 12.874880 28 6 0 0.174501 8.386493 13.099232 29 6 0 0.712612 9.206930 12.101733 30 6 0 1.092185 8.653162 10.889162 31 6 0 -0.220906 8.953121 14.357175 32 1 0 4.143302 5.700723 0.373283 33 1 0 5.982898 8.833400 2.414355 34 1 0 0.856106 6.508098 4.713499 35 1 0 -0.443137 10.491919 4.627569 36 1 0 3.765478 8.310097 6.711942 37 1 0 0.508876 4.673432 9.356974 38 1 0 0.301306 5.402479 11.506991 39 1 0 -0.386266 6.377554 13.651187 40 1 0 0.829681 10.270174 12.277688 41 1 0 1.509272 9.282323 10.112148 42 1 0 5.360772 8.120010 4.807256 43 1 0 5.603795 6.363863 4.908928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228497 0.000000 3 F 5.950595 5.303856 0.000000 4 O 2.854384 4.920587 4.232122 0.000000 5 H 3.745879 5.078784 4.343250 0.978016 0.000000 6 N 7.611257 6.969480 4.047651 4.816622 4.108393 7 N 5.598047 5.956237 4.027222 2.744897 1.927709 8 N 5.648604 6.165720 2.987352 2.949669 2.510125 9 N 2.566248 5.587143 5.272651 4.211308 5.162828 10 N 9.354080 11.583752 12.167548 11.763934 12.726611 11 C 6.850017 6.455348 4.488442 4.014747 3.157101 12 C 6.914200 6.765995 3.022610 4.249016 3.759432 13 C 4.685918 6.135615 2.785955 2.416374 2.488790 14 C 3.358814 4.913292 2.985718 1.375208 1.905505 15 C 3.723418 3.689829 2.415123 2.490184 2.933921 16 C 3.612279 2.338420 3.611567 2.802334 3.143166 17 C 4.723026 1.343215 4.000010 4.126663 4.357127 18 C 5.640495 2.402910 3.561379 5.045278 5.310724 19 C 5.841333 3.592408 2.339891 4.874626 5.120016 20 C 5.124046 4.060785 1.350448 3.804004 4.058705 21 C 2.868269 4.871794 3.226403 2.398683 3.203569 22 C 1.742227 5.013249 4.640093 2.912945 3.868752 23 C 1.714196 6.004412 7.031337 4.523095 5.440826 24 C 2.542474 6.113675 6.599127 4.952427 5.915333 25 C 3.988976 7.097578 7.631177 6.409295 7.373581 26 C 4.704853 8.064035 8.979226 7.375093 8.331315 27 C 6.080095 9.111193 10.010566 8.709546 9.670585 28 C 6.765937 9.304834 9.876298 9.180383 10.144116 29 C 6.299481 8.492153 8.674898 8.434116 9.383747 30 C 4.982981 7.359339 7.469329 7.048863 7.997740 31 C 8.196717 10.547144 11.126953 10.608469 11.571620 32 H 7.363217 6.708859 5.453304 4.593671 3.651290 33 H 7.417430 7.262112 2.767174 4.940256 4.603737 34 H 3.020738 2.591200 4.492903 2.425333 2.778136 35 H 6.284644 2.660846 4.490306 6.026047 6.335022 36 H 3.733007 5.617668 2.997752 3.325844 4.055210 37 H 2.445794 6.605370 8.070468 5.293636 6.157268 38 H 4.432118 8.173967 9.336186 7.230788 8.160576 39 H 6.776665 9.925330 11.031988 9.501238 10.452829 40 H 7.123158 8.895655 8.799681 9.049854 9.978335 41 H 4.920460 6.860403 6.531151 6.602169 7.519020 42 H 5.269983 6.508340 2.254662 3.352163 3.524780 43 H 4.697969 6.961978 3.828265 2.595740 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173340 6.618578 6.149649 0.000000 10 N 15.666125 14.235516 13.682927 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805129 15.400698 12 C 1.323168 2.200120 1.340179 7.188398 14.596607 13 C 3.609618 2.432535 1.452941 4.917631 12.381957 14 C 4.478351 2.869643 2.437465 3.778631 11.382377 15 C 4.910967 3.726993 3.281245 3.577882 10.926538 16 C 5.526699 4.201878 4.193123 3.978194 11.036115 17 C 6.100650 5.144130 5.121244 4.764420 11.226470 18 C 6.362683 5.813260 5.490805 5.028981 11.068760 19 C 5.631280 5.336070 4.736714 4.990858 11.295071 20 C 4.745822 4.253245 3.528898 4.469112 11.370659 21 C 5.770393 4.327599 3.756790 2.409108 9.955507 22 C 7.078236 5.392278 5.045499 1.301669 8.877461 23 C 9.190057 7.256633 7.183270 2.307292 7.767105 24 C 9.293231 7.566117 7.257008 1.377055 6.865373 25 C 10.618419 8.979256 8.586958 2.459699 5.389592 26 C 11.799281 10.040433 9.745716 3.737186 4.831676 27 C 13.031525 11.342200 10.983328 4.876920 3.509229 28 C 13.201560 11.689190 11.194527 5.074810 2.595169 29 C 12.166219 10.800933 10.209820 4.230112 3.509801 30 C 10.840771 9.427498 8.869355 2.846617 4.832445 31 C 14.558935 13.095020 12.565350 6.476611 1.159956 32 H 2.151139 2.100235 3.131391 8.554780 16.146876 33 H 2.151106 3.228110 2.128627 7.335953 14.520237 34 H 5.849468 4.196331 4.458591 4.074361 11.136439 35 H 7.391651 6.893299 6.574816 5.479016 10.800880 36 H 6.017840 4.873646 4.030570 2.576304 9.735632 37 H 10.051806 8.035418 8.076325 3.350237 7.729762 38 H 11.846146 9.956002 9.788999 4.091120 5.632954 39 H 13.942801 12.180173 11.882095 5.839029 3.491946 40 H 12.479176 11.273903 10.588528 4.862958 3.493082 41 H 10.062339 8.801791 8.150182 2.480974 5.648330 42 H 3.934214 3.308021 2.069235 4.966940 12.171495 43 H 4.155962 2.792340 2.085205 5.149555 12.512121 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612654 1.517840 0.000000 15 C 4.645638 4.114304 2.695744 1.577388 0.000000 16 C 5.022732 5.027741 3.891038 2.589657 1.476470 17 C 5.728353 5.713260 4.984774 3.826578 2.448481 18 C 6.292927 5.846762 5.306315 4.376082 2.812363 19 C 5.791603 4.944936 4.520748 3.905633 2.442101 20 C 4.865338 3.896877 3.187935 2.689686 1.467322 21 C 5.470358 4.785870 2.599134 1.467167 1.586473 22 C 6.606361 6.171984 3.887750 2.619463 2.679732 23 C 8.505347 8.404684 6.089231 4.792604 4.887781 24 C 8.791698 8.375987 6.050795 4.834703 4.713019 25 C 10.189123 9.646972 7.336468 6.189841 5.937979 26 C 11.279893 10.865240 8.500215 7.333208 7.179257 27 C 12.569530 12.058004 9.711219 8.584654 8.344787 28 C 12.872742 12.166307 9.906952 8.852479 8.463080 29 C 11.938167 11.099436 8.935744 7.939746 7.447808 30 C 10.575015 9.796154 7.607013 6.570274 6.118709 31 C 14.267803 13.502756 11.269019 10.247558 9.817077 32 H 1.080241 3.137408 4.463141 4.870756 5.412249 33 H 3.151315 1.079551 2.875800 4.062005 4.425169 34 H 5.110745 5.455511 4.160093 2.758284 2.217626 35 H 7.344690 6.893871 6.352799 5.386285 3.812876 36 H 5.942258 4.881177 2.756780 2.175344 2.211878 37 H 9.280251 9.329167 7.031022 5.733448 5.866070 38 H 11.216774 10.978713 8.584403 7.387133 7.378668 39 H 13.423793 12.994106 10.615879 9.476082 9.294655 40 H 12.359268 11.379037 9.330809 8.420109 7.826527 41 H 9.895971 8.990363 6.913111 5.949669 5.389053 42 H 4.146584 2.666704 1.086070 2.177752 2.915634 43 H 3.904367 3.175885 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741349 4.074375 3.659006 2.644537 22 C 3.098130 4.146474 4.665070 4.599591 3.857579 23 C 4.748973 5.607969 6.340013 6.639629 6.124037 24 C 4.809385 5.543614 5.970758 6.148810 5.719929 25 C 6.040897 6.588680 6.823512 7.025046 6.759283 26 C 7.158619 7.707390 8.051502 8.348655 8.088127 27 C 8.344261 8.780526 8.990128 9.289432 9.131954 28 C 8.571377 8.888066 8.870673 9.091411 9.043076 29 C 7.672922 7.947735 7.781561 7.900334 7.884160 30 C 6.366423 6.747046 6.681382 6.777132 6.654610 31 C 9.926265 10.165922 10.062969 10.287582 10.314544 32 H 5.547569 6.175076 6.865749 6.523167 5.705493 33 H 5.512922 6.113390 6.001604 4.919217 3.920743 34 H 1.082050 2.112246 3.396711 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477879 4.395210 4.393306 3.715554 2.709081 37 H 5.579849 6.384207 7.203224 7.608190 7.135642 38 H 7.262665 7.902433 8.425986 8.776103 8.434437 39 H 9.230058 9.676643 9.957068 10.306623 10.140543 40 H 8.129990 8.299976 7.946845 7.990445 8.071985 41 H 5.773572 6.113571 5.893023 5.864491 5.763454 42 H 4.309151 5.251119 5.278716 4.281635 2.975031 43 H 4.676245 5.872686 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539546 1.475933 0.000000 26 C 6.093777 4.721069 3.028390 2.508342 1.400615 27 C 7.279650 5.973838 4.409632 3.779561 2.421903 28 C 7.451671 6.309443 5.209105 4.270227 2.794423 29 C 6.492893 5.521993 4.950441 3.765428 2.422063 30 C 5.133224 4.137158 3.768402 2.486316 1.400062 31 C 8.829855 7.727398 6.620191 5.705425 4.229636 32 H 6.295444 7.319361 9.048538 9.453885 10.879160 33 H 5.003013 6.456215 8.792539 8.603236 9.779526 34 H 2.953478 3.063026 4.299727 4.663280 5.987331 35 H 4.923412 5.325340 6.754657 6.300134 6.963780 36 H 1.085130 2.130259 4.480272 3.914138 4.953283 37 H 4.931803 3.482818 1.080098 2.211372 2.943406 38 H 6.288231 4.840309 2.737440 2.738094 2.162747 39 H 8.220315 6.865117 5.070726 4.653150 3.404464 40 H 6.953973 6.157776 5.889759 4.632822 3.404749 41 H 4.484978 3.744573 4.035305 2.679169 2.147681 42 H 2.758855 4.154236 6.485943 6.219247 7.373032 43 H 3.082917 4.120042 6.095583 6.159897 7.451881 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912827 13.227963 13.598327 12.712973 11.340631 33 H 11.050874 12.175497 12.169789 11.034524 9.786414 34 H 6.960541 8.219192 8.620526 7.867038 6.541853 35 H 8.145423 8.963237 8.751192 7.671381 6.704161 36 H 6.255140 7.325405 7.327920 6.258925 4.971252 37 H 2.922560 4.252531 5.282340 5.303566 4.304196 38 H 1.084259 2.131102 3.384619 3.872562 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872079 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871449 3.392167 2.144482 1.083308 42 H 8.613460 9.736076 9.783929 8.717579 7.449474 43 H 8.518497 9.747292 10.032414 9.151128 7.833180 31 32 33 34 35 31 C 0.000000 32 H 15.005788 0.000000 33 H 13.458546 4.166984 0.000000 34 H 10.006927 5.504089 6.080879 0.000000 35 H 9.853046 7.879716 6.995921 4.191210 0.000000 36 H 8.646058 6.865143 4.864160 3.963007 5.178551 37 H 6.621958 9.745311 9.770886 5.004841 7.558333 38 H 4.582937 11.781738 11.257341 6.905196 8.589705 39 H 2.675689 14.045562 13.147768 9.024566 9.917505 40 H 2.676308 13.174781 11.220753 8.448129 7.758451 41 H 4.595884 10.705674 8.914643 6.104782 5.946059 42 H 11.092798 5.195700 2.573313 4.785297 6.272447 43 H 11.397402 4.810911 3.530613 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591451 2.279730 0.000000 39 H 8.314133 4.705908 2.453793 0.000000 40 H 6.590777 6.321156 4.956572 4.303199 0.000000 41 H 4.194888 4.776291 4.296273 4.955355 2.475330 42 H 2.491772 7.491311 8.824377 10.690169 8.997853 43 H 3.227708 6.971433 8.519101 10.597552 9.609894 41 42 43 41 H 0.000000 42 H 6.657845 0.000000 43 H 7.235746 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258690 0.0643702 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8807572327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8466090078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000025 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3023 2939. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1949 1824. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001072 -0.000000381 -0.000000153 2 9 -0.000000163 -0.000001654 0.000000056 3 9 -0.000001126 0.000001215 0.000000080 4 8 0.000001092 0.000000899 -0.000000044 5 1 0.000001294 0.000000671 -0.000000182 6 7 0.000000036 0.000002090 -0.000000137 7 7 0.000001175 0.000001595 -0.000000258 8 7 0.000000374 0.000001945 0.000000262 9 7 0.000000087 -0.000000191 0.000000034 10 7 -0.000000939 -0.000001994 0.000000033 11 6 0.000000446 0.000001313 -0.000000035 12 6 -0.000000406 0.000002041 0.000000177 13 6 0.000000212 0.000001739 -0.000000189 14 6 0.000000166 0.000000514 -0.000000201 15 6 -0.000000248 0.000000290 0.000000083 16 6 0.000000004 -0.000000421 0.000000107 17 6 -0.000000635 -0.000001134 -0.000000058 18 6 -0.000001360 -0.000000788 0.000000150 19 6 -0.000001616 -0.000000069 -0.000000013 20 6 -0.000000933 0.000000420 0.000000226 21 6 0.000000160 0.000000584 0.000000005 22 6 0.000000499 0.000000170 0.000000025 23 6 0.000001385 -0.000000677 -0.000000197 24 6 0.000000378 -0.000000547 0.000000017 25 6 0.000000170 -0.000000872 -0.000000002 26 6 0.000000692 -0.000001187 -0.000000197 27 6 0.000000328 -0.000001535 -0.000000024 28 6 -0.000000389 -0.000001479 -0.000000040 29 6 -0.000000830 -0.000001022 0.000000053 30 6 -0.000000572 -0.000000956 0.000000023 31 6 -0.000000845 -0.000001604 0.000000385 32 1 0.000001073 0.000001435 -0.000000169 33 1 -0.000000718 0.000002446 0.000000077 34 1 0.000000610 -0.000000628 -0.000000084 35 1 -0.000001595 -0.000001356 0.000000187 36 1 -0.000000422 0.000000955 0.000000074 37 1 0.000001657 -0.000001046 -0.000000131 38 1 0.000001214 -0.000001269 -0.000000107 39 1 0.000000665 -0.000001779 -0.000000029 40 1 -0.000001447 -0.000001028 0.000000182 41 1 -0.000000903 -0.000000533 0.000000074 42 1 -0.000000357 0.000001816 -0.000000002 43 1 0.000000714 0.000002009 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002446 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000090 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 DE= 3.05D-11 DEPred=-2.03D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.17D-04 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 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00172 0.00393 0.00958 0.01063 Eigenvalues --- 0.01108 0.01485 0.01572 0.01587 0.01802 Eigenvalues --- 0.01842 0.01892 0.01995 0.02091 0.02098 Eigenvalues --- 0.02110 0.02151 0.02154 0.02176 0.02191 Eigenvalues --- 0.02207 0.02212 0.02221 0.02262 0.02350 Eigenvalues --- 0.02464 0.02493 0.02576 0.02594 0.02651 Eigenvalues --- 0.02897 0.03396 0.04513 0.05149 0.05595 Eigenvalues --- 0.05734 0.05939 0.06687 0.06961 0.07437 Eigenvalues --- 0.07692 0.08270 0.09084 0.09773 0.12416 Eigenvalues --- 0.13083 0.15040 0.15786 0.15949 0.15964 Eigenvalues --- 0.15989 0.16001 0.16006 0.16015 0.16115 Eigenvalues --- 0.16537 0.17647 0.18237 0.20085 0.21019 Eigenvalues --- 0.22004 0.22499 0.22672 0.22949 0.23858 Eigenvalues --- 0.23987 0.24227 0.24465 0.24728 0.24966 Eigenvalues --- 0.24990 0.25031 0.25939 0.26126 0.27254 Eigenvalues --- 0.29041 0.30067 0.30684 0.31410 0.32211 Eigenvalues --- 0.32490 0.33264 0.34377 0.34817 0.34996 Eigenvalues --- 0.35096 0.35143 0.35277 0.35366 0.35406 Eigenvalues --- 0.35433 0.35519 0.35609 0.35730 0.35822 Eigenvalues --- 0.35961 0.36065 0.36367 0.39697 0.40444 Eigenvalues --- 0.41996 0.42557 0.43959 0.45809 0.46557 Eigenvalues --- 0.46632 0.47682 0.48026 0.48885 0.49671 Eigenvalues --- 0.50610 0.51297 0.52029 0.52773 0.53743 Eigenvalues --- 0.55503 0.56673 0.57275 0.57983 0.61126 Eigenvalues --- 0.64412 0.66441 1.28443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.47661472D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12683 0.87317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 0.00000 2.54549 R27 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 -0.00000 0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 -0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 -0.00000 0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 -0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 -0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 -0.00000 0.00000 2.71216 R45 2.61921 0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 0.00000 1.86625 A3 1.79424 0.00000 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-0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.516820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727214 5.241085 7.313614 2 9 0 -1.081348 8.017180 3.886906 3 9 0 3.942475 9.708327 4.066169 4 8 0 3.113861 5.632729 4.849605 5 1 0 3.282120 5.418395 3.910315 6 7 0 5.206219 7.486941 0.927395 7 7 0 4.349418 6.049155 2.434143 8 7 0 4.957284 7.084191 3.061984 9 7 0 2.067190 7.504668 8.473890 10 7 0 -0.540604 9.411106 15.373811 11 6 0 4.522810 6.339675 1.157280 12 6 0 5.457066 7.928634 2.149179 13 6 0 4.960869 7.154007 4.513242 14 6 0 3.562656 6.916474 5.053998 15 6 0 2.450287 8.030527 4.955652 16 6 0 1.092433 7.559632 4.617342 17 6 0 0.153129 8.435581 4.211305 18 6 0 0.395710 9.854156 4.353590 19 6 0 1.685425 10.264669 4.333188 20 6 0 2.693492 9.394609 4.472782 21 6 0 3.119555 7.537858 6.307043 22 6 0 2.338267 6.871691 7.369263 23 6 0 1.066922 5.465428 8.879549 24 6 0 1.346008 6.720199 9.346119 25 6 0 0.942465 7.281828 10.650000 26 6 0 0.409355 6.470497 11.659582 27 6 0 0.024182 7.012972 12.874879 28 6 0 0.174516 8.386489 13.099241 29 6 0 0.712644 9.206924 12.101750 30 6 0 1.092208 8.653159 10.889174 31 6 0 -0.220883 8.953116 14.357188 32 1 0 4.143332 5.700705 0.373294 33 1 0 5.982869 8.833422 2.414358 34 1 0 0.856108 6.508091 4.713485 35 1 0 -0.443151 10.491906 4.627537 36 1 0 3.765463 8.310106 6.711942 37 1 0 0.508855 4.673440 9.356967 38 1 0 0.301267 5.402486 11.506978 39 1 0 -0.386290 6.377557 13.651180 40 1 0 0.829732 10.270165 12.277713 41 1 0 1.509308 9.282318 10.112166 42 1 0 5.360766 8.120021 4.807262 43 1 0 5.603796 6.363875 4.908939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228485 0.000000 3 F 5.950591 5.303858 0.000000 4 O 2.854385 4.920587 4.232124 0.000000 5 H 3.745880 5.078787 4.343256 0.978016 0.000000 6 N 7.611251 6.969459 4.047654 4.816617 4.108388 7 N 5.598050 5.956245 4.027238 2.744899 1.927710 8 N 5.648606 6.165715 2.987359 2.949668 2.510123 9 N 2.566248 5.587162 5.272647 4.211308 5.162829 10 N 9.354081 11.583800 12.167543 11.763934 12.726613 11 C 6.850015 6.455344 4.488456 4.014745 3.157098 12 C 6.914196 6.765973 3.022606 4.249011 3.759427 13 C 4.685923 6.135613 2.785956 2.416374 2.488788 14 C 3.358815 4.913291 2.985718 1.375207 1.905506 15 C 3.723413 3.689829 2.415123 2.490184 2.933924 16 C 3.612270 2.338420 3.611568 2.802334 3.143169 17 C 4.723015 1.343215 4.000011 4.126662 4.357131 18 C 5.640485 2.402910 3.561379 5.045278 5.310728 19 C 5.841325 3.592409 2.339891 4.874627 5.120022 20 C 5.124040 4.060785 1.350448 3.804005 4.058710 21 C 2.868269 4.871796 3.226399 2.398682 3.203569 22 C 1.742227 5.013255 4.640089 2.912945 3.868753 23 C 1.714196 6.004414 7.031332 4.523096 5.440827 24 C 2.542474 6.113692 6.599123 4.952427 5.915335 25 C 3.988976 7.097606 7.631172 6.409295 7.373582 26 C 4.704853 8.064051 8.979221 7.375093 8.331317 27 C 6.080096 9.111218 10.010561 8.709547 9.670586 28 C 6.765938 9.304875 9.876293 9.180383 10.144118 29 C 6.299482 8.492206 8.674893 8.434116 9.383749 30 C 4.982982 7.359387 7.469324 7.048863 7.997742 31 C 8.196718 10.547189 11.126948 10.608469 11.571622 32 H 7.363215 6.708860 5.453320 4.593669 3.651288 33 H 7.417425 7.262080 2.767155 4.940250 4.603731 34 H 3.020729 2.591200 4.492904 2.425332 2.778138 35 H 6.284633 2.660845 4.490306 6.026047 6.335026 36 H 3.733009 5.617669 2.997744 3.325843 4.055210 37 H 2.445794 6.605370 8.070463 5.293637 6.157270 38 H 4.432118 8.173968 9.336182 7.230789 8.160577 39 H 6.776666 9.925347 11.031984 9.501239 10.452830 40 H 7.123159 8.895719 8.799676 9.049853 9.978338 41 H 4.920461 6.860462 6.531146 6.602169 7.519023 42 H 5.269988 6.508338 2.254659 3.352163 3.524779 43 H 4.697979 6.961976 3.828265 2.595741 2.698400 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173335 6.618581 6.149648 0.000000 10 N 15.666120 14.235520 13.682923 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400701 12 C 1.323167 2.200121 1.340179 7.188392 14.596598 13 C 3.609618 2.432534 1.452941 4.917628 12.381948 14 C 4.478347 2.869647 2.437465 3.778631 11.382375 15 C 4.910958 3.727002 3.281245 3.577888 10.926548 16 C 5.526684 4.201887 4.193121 3.978207 11.036139 17 C 6.100632 5.144140 5.121240 4.764437 11.226506 18 C 6.362666 5.813271 5.490803 5.028997 11.068795 19 C 5.631269 5.336084 4.736714 4.990868 11.295093 20 C 4.745815 4.253258 3.528900 4.469116 11.370668 21 C 5.770388 4.327604 3.756790 2.409107 9.955506 22 C 7.078231 5.392282 5.045499 1.301669 8.877460 23 C 9.190052 7.256636 7.183270 2.307292 7.767107 24 C 9.293226 7.566121 7.257007 1.377055 6.865373 25 C 10.618414 8.979260 8.586956 2.459699 5.389592 26 C 11.799276 10.040436 9.745716 3.737187 4.831676 27 C 13.031521 11.342203 10.983327 4.876920 3.509229 28 C 13.201555 11.689193 11.194524 5.074810 2.595169 29 C 12.166214 10.800937 10.209815 4.230111 3.509801 30 C 10.840766 9.427502 8.869350 2.846615 4.832445 31 C 14.558931 13.095024 12.565346 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554783 16.146883 33 H 2.151106 3.228110 2.128627 7.335942 14.520221 34 H 5.849453 4.196336 4.458587 4.074375 11.136464 35 H 7.391634 6.893310 6.574814 5.479036 10.800927 36 H 6.017838 4.873650 4.030571 2.576300 9.735624 37 H 10.051801 8.035421 8.076326 3.350237 7.729764 38 H 11.846142 9.956005 9.789001 4.091122 5.632954 39 H 13.942797 12.180176 11.882095 5.839030 3.491947 40 H 12.479171 11.273907 10.588521 4.862957 3.493082 41 H 10.062333 8.801795 8.150175 2.480971 5.648330 42 H 3.934215 3.308021 2.069235 4.966937 12.171484 43 H 4.155965 2.792334 2.085204 5.149550 12.512106 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612649 1.517840 0.000000 15 C 4.645639 4.114292 2.695744 1.577388 0.000000 16 C 5.022730 5.027725 3.891037 2.589657 1.476470 17 C 5.728351 5.713240 4.984773 3.826578 2.448480 18 C 6.292927 5.846742 5.306314 4.376083 2.812363 19 C 5.791608 4.944920 4.520749 3.905634 2.442102 20 C 4.865344 3.896865 3.187935 2.689687 1.467321 21 C 5.470359 4.785865 2.599134 1.467167 1.586474 22 C 6.606361 6.171979 3.887750 2.619463 2.679733 23 C 8.505346 8.404679 6.089233 4.792605 4.887781 24 C 8.791698 8.375981 6.050794 4.834703 4.713023 25 C 10.189124 9.646965 7.336464 6.189840 5.937985 26 C 11.279893 10.865235 8.500214 7.333209 7.179260 27 C 12.569531 12.057998 9.711217 8.584654 8.344792 28 C 12.872744 12.166299 9.906945 8.852478 8.463089 29 C 11.938170 11.099425 8.935733 7.939744 7.447820 30 C 10.575018 9.796144 7.607004 6.570271 6.118720 31 C 14.267805 13.502747 11.269011 10.247557 9.817087 32 H 1.080241 3.137408 4.463141 4.870757 5.412253 33 H 3.151315 1.079551 2.875801 4.061997 4.425150 34 H 5.110740 5.455495 4.160092 2.758284 2.217626 35 H 7.344690 6.893851 6.352799 5.386286 3.812876 36 H 5.942259 4.881174 2.756781 2.175344 2.211878 37 H 9.280250 9.329163 7.031025 5.733449 5.866068 38 H 11.216773 10.978711 8.584408 7.387135 7.378669 39 H 13.423793 12.994102 10.615879 9.476082 9.294658 40 H 12.359272 11.379024 9.330795 8.420105 7.826541 41 H 9.895975 8.990351 6.913098 5.949665 5.389068 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904364 3.175891 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439555 2.727920 2.346315 1.338914 0.000000 21 C 2.639088 3.741351 4.074377 3.659007 2.644536 22 C 3.098134 4.146478 4.665074 4.599593 3.857578 23 C 4.748974 5.607970 6.340013 6.639628 6.124034 24 C 4.809395 5.543628 5.970770 6.148816 5.719930 25 C 6.040912 6.588702 6.823532 7.025058 6.759287 26 C 7.158628 7.707402 8.051513 8.348661 8.088128 27 C 8.344274 8.780544 8.990145 9.289442 9.131957 28 C 8.571398 8.888097 8.870703 9.091429 9.043083 29 C 7.672950 7.947776 7.781602 7.900359 7.884170 30 C 6.366449 6.747084 6.681419 6.777155 6.654619 31 C 9.926288 10.165957 10.063003 10.287602 10.314552 32 H 5.547571 6.175079 6.865755 6.523177 5.705503 33 H 5.512899 6.113360 6.001573 4.919188 3.920720 34 H 1.082050 2.112246 3.396711 3.865782 3.430147 35 H 3.310038 2.181116 1.088788 2.160813 3.326641 36 H 3.477880 4.395212 4.393307 3.715554 2.709079 37 H 5.579848 6.384205 7.203221 7.608187 7.135639 38 H 7.262665 7.902434 8.425986 8.776103 8.434436 39 H 9.230067 9.676656 9.957080 10.306629 10.140545 40 H 8.130023 8.300026 7.946896 7.990477 8.071998 41 H 5.773605 6.113619 5.893071 5.864521 5.763467 42 H 4.309151 5.251117 5.278715 4.281635 2.975030 43 H 4.676245 5.872685 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539546 1.475933 0.000000 26 C 6.093777 4.721069 3.028389 2.508343 1.400615 27 C 7.279650 5.973839 4.409632 3.779561 2.421903 28 C 7.451670 6.309443 5.209106 4.270227 2.794423 29 C 6.492890 5.521992 4.950442 3.765428 2.422063 30 C 5.133221 4.137157 3.768403 2.486315 1.400062 31 C 8.829854 7.727398 6.620192 5.705425 4.229637 32 H 6.295445 7.319362 9.048538 9.453887 10.879163 33 H 5.003004 6.456206 8.792532 8.603226 9.779515 34 H 2.953480 3.063031 4.299730 4.663292 5.987348 35 H 4.923415 5.325346 6.754658 6.300149 6.963806 36 H 1.085130 2.130258 4.480272 3.914135 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943406 38 H 6.288234 4.840311 2.737439 2.738095 2.162747 39 H 8.220316 6.865118 5.070726 4.653150 3.404464 40 H 6.953969 6.157774 5.889760 4.632822 3.404749 41 H 4.484974 3.744571 4.035306 2.679169 2.147681 42 H 2.758856 4.154237 6.485945 6.219245 7.373028 43 H 3.082918 4.120042 6.095586 6.159894 7.451874 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912828 13.227966 13.598333 12.712980 11.340639 33 H 11.050866 12.175487 12.169775 11.034507 9.786397 34 H 6.960551 8.219206 8.620548 7.867066 6.541880 35 H 8.145438 8.963260 8.751232 7.671434 6.704209 36 H 6.255139 7.325403 7.327913 6.258914 4.971242 37 H 2.922559 4.252531 5.282342 5.303568 4.304198 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872079 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613461 9.736074 9.783921 8.717566 7.449462 43 H 8.518496 9.747288 10.032402 9.151110 7.833164 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006951 5.504087 6.080858 0.000000 35 H 9.853091 7.879722 6.995890 4.191210 0.000000 36 H 8.646051 6.865146 4.864152 3.963008 5.178554 37 H 6.621960 9.745310 9.770880 5.004842 7.558330 38 H 4.582937 11.781737 11.257338 6.905198 8.589707 39 H 2.675689 14.045564 13.147761 9.024576 9.917521 40 H 2.676309 13.174791 11.220732 8.448162 7.758518 41 H 4.595884 10.705684 8.914623 6.104814 5.946121 42 H 11.092788 5.195701 2.573313 4.785296 6.272448 43 H 11.397388 4.810907 3.530622 4.753898 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591455 2.279726 0.000000 39 H 8.314133 4.705907 2.453793 0.000000 40 H 6.590762 6.321159 4.956572 4.303199 0.000000 41 H 4.194872 4.776294 4.296273 4.955355 2.475330 42 H 2.491773 7.491313 8.824382 10.690169 8.997835 43 H 3.227709 6.971437 8.519107 10.597551 9.609871 41 42 43 41 H 0.000000 42 H 6.657828 0.000000 43 H 7.235724 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258684 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8804347325 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8462865154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000006 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2564 1405. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001210 -0.000000370 -0.000000101 2 9 -0.000000165 -0.000001663 0.000000066 3 9 -0.000001068 0.000001208 0.000000028 4 8 0.000001107 0.000000816 -0.000000116 5 1 0.000001275 0.000000745 -0.000000089 6 7 0.000000156 0.000002039 0.000000049 7 7 0.000000784 0.000001535 -0.000000332 8 7 0.000000378 0.000001981 0.000000027 9 7 0.000000037 -0.000000172 -0.000000050 10 7 -0.000000985 -0.000001957 0.000000099 11 6 0.000000505 0.000001387 0.000000015 12 6 -0.000000209 0.000002084 -0.000000004 13 6 0.000000211 0.000001727 0.000000029 14 6 0.000000101 0.000000398 -0.000000192 15 6 -0.000000046 0.000000520 0.000000176 16 6 -0.000000051 -0.000000405 0.000000046 17 6 -0.000000640 -0.000001154 -0.000000039 18 6 -0.000001162 -0.000000699 0.000000166 19 6 -0.000001456 -0.000000432 0.000000015 20 6 -0.000001411 0.000000614 0.000000156 21 6 0.000000114 0.000000586 0.000000005 22 6 0.000000457 0.000000186 -0.000000003 23 6 0.000001334 -0.000000681 -0.000000169 24 6 0.000000414 -0.000000581 -0.000000001 25 6 0.000000203 -0.000000823 -0.000000032 26 6 0.000000677 -0.000001232 -0.000000114 27 6 0.000000338 -0.000001373 0.000000068 28 6 -0.000000415 -0.000001529 -0.000000002 29 6 -0.000000915 -0.000001063 0.000000154 30 6 -0.000000579 -0.000000915 0.000000024 31 6 -0.000000755 -0.000001703 0.000000122 32 1 0.000001020 0.000001467 -0.000000149 33 1 -0.000000686 0.000002350 0.000000080 34 1 0.000000597 -0.000000669 -0.000000068 35 1 -0.000001629 -0.000001339 0.000000210 36 1 -0.000000398 0.000000932 0.000000054 37 1 0.000001662 -0.000001065 -0.000000126 38 1 0.000001252 -0.000001304 -0.000000104 39 1 0.000000707 -0.000001785 -0.000000066 40 1 -0.000001479 -0.000001029 0.000000141 41 1 -0.000000928 -0.000000527 0.000000077 42 1 -0.000000307 0.000001893 0.000000011 43 1 0.000000744 0.000002004 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000058 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 33 DE= -8.64D-11 DEPred=-3.52D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00172 0.00253 0.00883 0.01075 Eigenvalues --- 0.01190 0.01477 0.01523 0.01604 0.01797 Eigenvalues --- 0.01841 0.01890 0.01962 0.02075 0.02088 Eigenvalues --- 0.02101 0.02136 0.02151 0.02160 0.02187 Eigenvalues --- 0.02205 0.02212 0.02219 0.02259 0.02369 Eigenvalues --- 0.02452 0.02472 0.02537 0.02597 0.02642 Eigenvalues --- 0.02801 0.03400 0.04123 0.05063 0.05578 Eigenvalues --- 0.05666 0.05952 0.06666 0.07044 0.07348 Eigenvalues --- 0.07653 0.08212 0.09047 0.09786 0.12227 Eigenvalues --- 0.13074 0.14669 0.15785 0.15889 0.15961 Eigenvalues --- 0.15978 0.16000 0.16005 0.16013 0.16096 Eigenvalues --- 0.16515 0.17614 0.18287 0.19731 0.21021 Eigenvalues --- 0.21956 0.22256 0.22717 0.22928 0.23645 Eigenvalues --- 0.23951 0.24189 0.24406 0.24673 0.24944 Eigenvalues --- 0.24977 0.25028 0.25918 0.26355 0.26927 Eigenvalues --- 0.29129 0.29829 0.30615 0.31256 0.31987 Eigenvalues --- 0.32385 0.33250 0.34306 0.34823 0.34986 Eigenvalues --- 0.35047 0.35124 0.35210 0.35323 0.35382 Eigenvalues --- 0.35428 0.35476 0.35590 0.35653 0.35758 Eigenvalues --- 0.35958 0.35993 0.36270 0.39920 0.40746 Eigenvalues --- 0.42030 0.42554 0.44104 0.45800 0.46321 Eigenvalues --- 0.46653 0.47847 0.48498 0.48624 0.49604 Eigenvalues --- 0.50282 0.51193 0.52017 0.52375 0.53754 Eigenvalues --- 0.55188 0.56611 0.57212 0.57893 0.61240 Eigenvalues --- 0.64432 0.66604 1.28307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.02890140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76433 0.23567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 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-0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.815768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727215 5.241086 7.313615 2 9 0 -1.081352 8.017174 3.886907 3 9 0 3.942468 9.708325 4.066156 4 8 0 3.113860 5.632729 4.849605 5 1 0 3.282116 5.418397 3.910314 6 7 0 5.206235 7.486939 0.927396 7 7 0 4.349410 6.049163 2.434142 8 7 0 4.957285 7.084194 3.061985 9 7 0 2.067189 7.504670 8.473890 10 7 0 -0.540603 9.411106 15.373812 11 6 0 4.522812 6.339681 1.157279 12 6 0 5.457080 7.928630 2.149181 13 6 0 4.960867 7.154009 4.513243 14 6 0 3.562654 6.916476 5.053997 15 6 0 2.450284 8.030527 4.955651 16 6 0 1.092429 7.559630 4.617342 17 6 0 0.153124 8.435577 4.211305 18 6 0 0.395704 9.854153 4.353589 19 6 0 1.685418 10.264665 4.333183 20 6 0 2.693487 9.394608 4.472776 21 6 0 3.119552 7.537861 6.307042 22 6 0 2.338265 6.871692 7.369263 23 6 0 1.066924 5.465428 8.879551 24 6 0 1.346008 6.720200 9.346120 25 6 0 0.942466 7.281829 10.650001 26 6 0 0.409350 6.470498 11.659581 27 6 0 0.024177 7.012973 12.874878 28 6 0 0.174518 8.386489 13.099242 29 6 0 0.712651 9.206923 12.101753 30 6 0 1.092214 8.653158 10.889178 31 6 0 -0.220881 8.953116 14.357190 32 1 0 4.143331 5.700714 0.373291 33 1 0 5.982893 8.833412 2.414363 34 1 0 0.856106 6.508089 4.713485 35 1 0 -0.443156 10.491902 4.627540 36 1 0 3.765459 8.310109 6.711940 37 1 0 0.508859 4.673439 9.356969 38 1 0 0.301258 5.402488 11.506975 39 1 0 -0.386298 6.377558 13.651177 40 1 0 0.829743 10.270164 12.277718 41 1 0 1.509319 9.282317 10.112171 42 1 0 5.360764 8.120023 4.807263 43 1 0 5.603794 6.363877 4.908941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228484 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854385 4.920587 4.232123 0.000000 5 H 3.745879 5.078784 4.343251 0.978016 0.000000 6 N 7.611257 6.969476 4.047650 4.816622 4.108394 7 N 5.598050 5.956238 4.027224 2.744898 1.927711 8 N 5.648607 6.165719 2.987353 2.949669 2.510126 9 N 2.566248 5.587162 5.272654 4.211308 5.162829 10 N 9.354081 11.583801 12.167553 11.763934 12.726613 11 C 6.850018 6.455347 4.488443 4.014747 3.157102 12 C 6.914201 6.765991 3.022608 4.249015 3.759432 13 C 4.685922 6.135614 2.785956 2.416374 2.488790 14 C 3.358815 4.913291 2.985718 1.375208 1.905505 15 C 3.723413 3.689830 2.415123 2.490183 2.933922 16 C 3.612270 2.338420 3.611567 2.802334 3.143166 17 C 4.723015 1.343215 4.000011 4.126662 4.357128 18 C 5.640485 2.402910 3.561379 5.045278 5.310725 19 C 5.841324 3.592408 2.339892 4.874625 5.120017 20 C 5.124041 4.060786 1.350448 3.804004 4.058707 21 C 2.868269 4.871795 3.226403 2.398683 3.203569 22 C 1.742228 5.013254 4.640093 2.912945 3.868752 23 C 1.714196 6.004414 7.031336 4.523096 5.440827 24 C 2.542474 6.113692 6.599129 4.952427 5.915335 25 C 3.988976 7.097606 7.631180 6.409295 7.373582 26 C 4.704853 8.064048 8.979229 7.375093 8.331316 27 C 6.080096 9.111215 10.010569 8.709547 9.670586 28 C 6.765938 9.304876 9.876302 9.180383 10.144118 29 C 6.299482 8.492211 8.674903 8.434116 9.383749 30 C 4.982982 7.359393 7.469334 7.048863 7.997742 31 C 8.196718 10.547190 11.126958 10.608470 11.571622 32 H 7.363217 6.708859 5.453305 4.593671 3.651291 33 H 7.417431 7.262107 2.767170 4.940255 4.603737 34 H 3.020729 2.591200 4.492903 2.425332 2.778135 35 H 6.284630 2.660847 4.490306 6.026046 6.335023 36 H 3.733009 5.617669 2.997751 3.325844 4.055210 37 H 2.445794 6.605370 8.070467 5.293637 6.157269 38 H 4.432118 8.173961 9.336189 7.230789 8.160577 39 H 6.776665 9.925341 11.031992 9.501239 10.452830 40 H 7.123159 8.895727 8.799686 9.049853 9.978337 41 H 4.920461 6.860471 6.531156 6.602169 7.519023 42 H 5.269986 6.508341 2.254663 3.352163 3.524780 43 H 4.697976 6.961977 3.828266 2.595740 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173340 6.618579 6.149648 0.000000 10 N 15.666125 14.235517 13.682923 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400702 12 C 1.323167 2.200120 1.340179 7.188397 14.596602 13 C 3.609618 2.432535 1.452941 4.917627 12.381947 14 C 4.478350 2.869644 2.437465 3.778631 11.382376 15 C 4.910966 3.726995 3.281246 3.577889 10.926549 16 C 5.526697 4.201880 4.193123 3.978208 11.036141 17 C 6.100647 5.144132 5.121244 4.764437 11.226508 18 C 6.362681 5.813263 5.490805 5.028997 11.068797 19 C 5.631278 5.336072 4.736713 4.990869 11.295097 20 C 4.745821 4.253247 3.528899 4.469119 11.370673 21 C 5.770392 4.327601 3.756790 2.409108 9.955506 22 C 7.078236 5.392280 5.045499 1.301669 8.877461 23 C 9.190057 7.256635 7.183271 2.307292 7.767107 24 C 9.293231 7.566119 7.257008 1.377055 6.865373 25 C 10.618419 8.979258 8.586956 2.459699 5.389592 26 C 11.799281 10.040435 9.745716 3.737187 4.831676 27 C 13.031526 11.342202 10.983327 4.876921 3.509229 28 C 13.201560 11.689191 11.194524 5.074810 2.595169 29 C 12.166219 10.800934 10.209814 4.230110 3.509801 30 C 10.840771 9.427499 8.869350 2.846615 4.832445 31 C 14.558936 13.095021 12.565346 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554783 16.146884 33 H 2.151106 3.228110 2.128626 7.335950 14.520229 34 H 5.849465 4.196331 4.458589 4.074375 11.136466 35 H 7.391649 6.893302 6.574816 5.479032 10.800925 36 H 6.017840 4.873647 4.030570 2.576300 9.735624 37 H 10.051806 8.035421 8.076326 3.350237 7.729764 38 H 11.846148 9.956005 9.789003 4.091123 5.632954 39 H 13.942802 12.180175 11.882096 5.839031 3.491947 40 H 12.479175 11.273903 10.588519 4.862956 3.493083 41 H 10.062338 8.801791 8.150174 2.480970 5.648330 42 H 3.934214 3.308021 2.069235 4.966935 12.171482 43 H 4.155962 2.792339 2.085204 5.149547 12.512103 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612653 1.517840 0.000000 15 C 4.645639 4.114302 2.695744 1.577387 0.000000 16 C 5.022732 5.027739 3.891038 2.589657 1.476470 17 C 5.728353 5.713257 4.984775 3.826578 2.448481 18 C 6.292928 5.846759 5.306315 4.376082 2.812364 19 C 5.791603 4.944933 4.520749 3.905632 2.442101 20 C 4.865340 3.896875 3.187936 2.689686 1.467322 21 C 5.470359 4.785869 2.599134 1.467167 1.586473 22 C 6.606362 6.171983 3.887749 2.619463 2.679733 23 C 8.505348 8.404684 6.089231 4.792605 4.887781 24 C 8.791700 8.375986 6.050793 4.834703 4.713024 25 C 10.189126 9.646970 7.336462 6.189840 5.937986 26 C 11.279895 10.865240 8.500214 7.333209 7.179260 27 C 12.569532 12.058003 9.711217 8.584655 8.344792 28 C 12.872745 12.166304 9.906944 8.852478 8.463090 29 C 11.938170 11.099430 8.935731 7.939744 7.447822 30 C 10.575019 9.796149 7.607001 6.570271 6.118722 31 C 14.267807 13.502751 11.269010 10.247558 9.817088 32 H 1.080241 3.137408 4.463141 4.870756 5.412251 33 H 3.151315 1.079551 2.875801 4.062003 4.425167 34 H 5.110743 5.455507 4.160093 2.758284 2.217626 35 H 7.344691 6.893868 6.352799 5.386284 3.812875 36 H 5.942258 4.881176 2.756781 2.175344 2.211878 37 H 9.280252 9.329167 7.031023 5.733449 5.866069 38 H 11.216775 10.978716 8.584408 7.387136 7.378668 39 H 13.423795 12.994106 10.615879 9.476083 9.294658 40 H 12.359272 11.379029 9.330792 8.420105 7.826544 41 H 9.895975 8.990356 6.913094 5.949665 5.389071 42 H 4.146585 2.666704 1.086070 2.177752 2.915635 43 H 3.904366 3.175886 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741351 4.074376 3.659005 2.644537 22 C 3.098134 4.146478 4.665073 4.599593 3.857580 23 C 4.748974 5.607971 6.340014 6.639629 6.124037 24 C 4.809396 5.543629 5.970771 6.148818 5.719933 25 C 6.040914 6.588703 6.823533 7.025061 6.759291 26 C 7.158627 7.707400 8.051511 8.348662 8.088131 27 C 8.344273 8.780542 8.990144 9.289444 9.131961 28 C 8.571400 8.888099 8.870705 9.091433 9.043087 29 C 7.672954 7.947781 7.781607 7.900366 7.884176 30 C 6.366453 6.747090 6.681424 6.777161 6.654625 31 C 9.926290 10.165958 10.063005 10.287607 10.314557 32 H 5.547570 6.175077 6.865751 6.523168 5.705495 33 H 5.512919 6.113385 6.001600 4.919212 3.920739 34 H 1.082050 2.112246 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395212 4.393307 3.715555 2.709081 37 H 5.579849 6.384206 7.203222 7.608188 7.135641 38 H 7.262662 7.902429 8.425982 8.776102 8.434438 39 H 9.230065 9.676652 9.957076 10.306630 10.140548 40 H 8.130028 8.300033 7.946903 7.990485 8.072005 41 H 5.773611 6.113628 5.893080 5.864531 5.763474 42 H 4.309152 5.251120 5.278717 4.281637 2.975032 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539546 1.475933 0.000000 26 C 6.093778 4.721070 3.028389 2.508343 1.400615 27 C 7.279651 5.973839 4.409632 3.779561 2.421903 28 C 7.451670 6.309443 5.209106 4.270227 2.794424 29 C 6.492890 5.521991 4.950443 3.765428 2.422063 30 C 5.133221 4.137156 3.768403 2.486315 1.400062 31 C 8.829854 7.727398 6.620192 5.705425 4.229637 32 H 6.295445 7.319362 9.048540 9.453889 10.879164 33 H 5.003012 6.456213 8.792538 8.603233 9.779522 34 H 2.953479 3.063031 4.299731 4.663293 5.987349 35 H 4.923411 5.325342 6.754656 6.300146 6.963803 36 H 1.085130 2.130258 4.480272 3.914135 4.953279 37 H 4.931803 3.482818 1.080098 2.211372 2.943407 38 H 6.288235 4.840312 2.737438 2.738095 2.162747 39 H 8.220317 6.865119 5.070725 4.653150 3.404464 40 H 6.953969 6.157774 5.889761 4.632822 3.404749 41 H 4.484973 3.744570 4.035307 2.679169 2.147681 42 H 2.758855 4.154235 6.485943 6.219243 7.373026 43 H 3.082917 4.120040 6.095583 6.159891 7.451871 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912830 13.227967 13.598334 12.712981 11.340639 33 H 11.050873 12.175494 12.169783 11.034514 9.786405 34 H 6.960550 8.219205 8.620549 7.867070 6.541884 35 H 8.145432 8.963254 8.751229 7.671435 6.704211 36 H 6.255141 7.325404 7.327914 6.258913 4.971240 37 H 2.922558 4.252531 5.282342 5.303569 4.304199 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872079 40 H 3.872503 3.408053 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613460 9.736073 9.783919 8.717562 7.449458 43 H 8.518494 9.747286 10.032399 9.151106 7.833159 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458539 4.166984 0.000000 34 H 10.006952 5.504088 6.080875 0.000000 35 H 9.853088 7.879719 6.995917 4.191209 0.000000 36 H 8.646051 6.865144 4.864158 3.963009 5.178551 37 H 6.621961 9.745314 9.770885 5.004843 7.558329 38 H 4.582937 11.781739 11.257345 6.905195 8.589698 39 H 2.675690 14.045565 13.147768 9.024574 9.917513 40 H 2.676309 13.174790 11.220739 8.448167 7.758522 41 H 4.595884 10.705684 8.914630 6.104820 5.946127 42 H 11.092786 5.195701 2.573314 4.785297 6.272448 43 H 11.397386 4.810910 3.530615 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591457 2.279723 0.000000 39 H 8.314135 4.705906 2.453792 0.000000 40 H 6.590760 6.321160 4.956572 4.303199 0.000000 41 H 4.194869 4.776295 4.296273 4.955355 2.475330 42 H 2.491772 7.491311 8.824383 10.690169 8.997830 43 H 3.227708 6.971433 8.519108 10.597550 9.609865 41 42 43 41 H 0.000000 42 H 6.657822 0.000000 43 H 7.235718 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258683 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8802168363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8460686261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2423 2007. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 3395 2645. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001212 -0.000000333 -0.000000141 2 9 -0.000000254 -0.000001691 0.000000028 3 9 -0.000001124 0.000001207 0.000000126 4 8 0.000001128 0.000000844 -0.000000100 5 1 0.000001271 0.000000746 -0.000000107 6 7 0.000000012 0.000002128 -0.000000086 7 7 0.000000973 0.000001421 -0.000000180 8 7 0.000000356 0.000001847 -0.000000004 9 7 0.000000016 -0.000000143 -0.000000019 10 7 -0.000001014 -0.000001910 0.000000173 11 6 0.000000588 0.000001506 0.000000050 12 6 -0.000000289 0.000002045 0.000000039 13 6 0.000000167 0.000001767 -0.000000057 14 6 0.000000153 0.000000416 -0.000000102 15 6 -0.000000140 0.000000556 -0.000000072 16 6 -0.000000012 -0.000000461 0.000000085 17 6 -0.000000487 -0.000000984 0.000000070 18 6 -0.000001279 -0.000000950 0.000000171 19 6 -0.000001464 -0.000000015 0.000000100 20 6 -0.000001242 0.000000275 0.000000099 21 6 0.000000128 0.000000502 0.000000044 22 6 0.000000469 0.000000102 0.000000030 23 6 0.000001311 -0.000000705 -0.000000190 24 6 0.000000483 -0.000000547 -0.000000019 25 6 0.000000182 -0.000000823 -0.000000016 26 6 0.000000678 -0.000001233 -0.000000091 27 6 0.000000352 -0.000001271 0.000000092 28 6 -0.000000445 -0.000001455 0.000000089 29 6 -0.000000972 -0.000001124 0.000000258 30 6 -0.000000597 -0.000000898 0.000000033 31 6 -0.000000650 -0.000001850 -0.000000141 32 1 0.000001051 0.000001451 -0.000000131 33 1 -0.000000736 0.000002405 0.000000069 34 1 0.000000606 -0.000000620 -0.000000062 35 1 -0.000001625 -0.000001329 0.000000123 36 1 -0.000000412 0.000000921 0.000000037 37 1 0.000001642 -0.000001060 -0.000000145 38 1 0.000001259 -0.000001300 -0.000000105 39 1 0.000000724 -0.000001779 -0.000000072 40 1 -0.000001486 -0.000001053 0.000000127 41 1 -0.000000932 -0.000000522 0.000000057 42 1 -0.000000331 0.000001903 0.000000011 43 1 0.000000728 0.000002016 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000050 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 34 DE= 2.82D-11 DEPred=-6.82D-12 R=-4.14D+00 Trust test=-4.14D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00172 0.00343 0.00948 0.01056 Eigenvalues --- 0.01175 0.01470 0.01535 0.01595 0.01802 Eigenvalues --- 0.01846 0.01891 0.01988 0.02075 0.02090 Eigenvalues --- 0.02101 0.02128 0.02151 0.02163 0.02190 Eigenvalues --- 0.02205 0.02212 0.02220 0.02268 0.02365 Eigenvalues --- 0.02436 0.02458 0.02545 0.02585 0.02640 Eigenvalues --- 0.02734 0.03414 0.04419 0.05083 0.05526 Eigenvalues --- 0.05722 0.05965 0.06656 0.07084 0.07381 Eigenvalues --- 0.07699 0.08204 0.09033 0.09913 0.12221 Eigenvalues --- 0.13017 0.14770 0.15769 0.15888 0.15961 Eigenvalues --- 0.15986 0.16001 0.16006 0.16015 0.16096 Eigenvalues --- 0.16577 0.17644 0.18279 0.19911 0.21047 Eigenvalues --- 0.21972 0.22307 0.22724 0.22925 0.23747 Eigenvalues --- 0.23937 0.24201 0.24438 0.24634 0.24926 Eigenvalues --- 0.24977 0.25027 0.25918 0.26416 0.27098 Eigenvalues --- 0.28911 0.29896 0.30602 0.31119 0.31796 Eigenvalues --- 0.32395 0.33209 0.34357 0.34807 0.34985 Eigenvalues --- 0.35036 0.35142 0.35202 0.35330 0.35387 Eigenvalues --- 0.35431 0.35457 0.35580 0.35686 0.35768 Eigenvalues --- 0.35956 0.35984 0.36247 0.39855 0.40666 Eigenvalues --- 0.42047 0.42555 0.43885 0.45789 0.46446 Eigenvalues --- 0.46654 0.47805 0.48324 0.48745 0.49648 Eigenvalues --- 0.50439 0.51243 0.52029 0.52354 0.53827 Eigenvalues --- 0.55205 0.56599 0.57224 0.57950 0.61095 Eigenvalues --- 0.64417 0.66491 1.28353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.59394195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34251095D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05237 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00001 0.00001 2.98084 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77283 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 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D59 -0.23622 -0.00000 0.00000 -0.00001 -0.00001 -0.23623 D60 -2.57341 0.00000 0.00000 -0.00000 -0.00000 -2.57342 D61 2.28089 -0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 0.00000 0.00000 0.00000 0.00000 -0.05630 D63 3.12890 -0.00000 0.00000 -0.00000 -0.00000 3.12890 D64 -0.20710 0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02922 -0.00000 0.00000 0.00000 0.00000 -0.02922 D66 2.91797 0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 0.00000 0.00000 -0.00000 -0.00000 -2.84938 D68 0.46051 -0.00000 0.00000 -0.00001 -0.00001 0.46050 D69 0.48306 -0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 -0.00000 0.00000 -0.00001 -0.00001 -2.49025 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25003 D72 2.71212 0.00000 0.00000 0.00001 0.00001 2.71213 D73 2.79425 0.00000 0.00000 0.00001 0.00001 2.79426 D74 -0.24736 0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05142 -0.00000 0.00000 0.00001 0.00001 -0.05142 D76 3.07331 0.00000 0.00000 0.00001 0.00001 3.07331 D77 1.28511 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-0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.409141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727218 5.241081 7.313618 2 9 0 -1.081340 8.017187 3.886899 3 9 0 3.942488 9.708328 4.066192 4 8 0 3.113857 5.632728 4.849603 5 1 0 3.282121 5.418392 3.910314 6 7 0 5.206198 7.486951 0.927394 7 7 0 4.349422 6.049149 2.434142 8 7 0 4.957281 7.084189 3.061983 9 7 0 2.067193 7.504665 8.473891 10 7 0 -0.540613 9.411109 15.373806 11 6 0 4.522803 6.339676 1.157279 12 6 0 5.457047 7.928641 2.149178 13 6 0 4.960869 7.154000 4.513241 14 6 0 3.562657 6.916470 5.053999 15 6 0 2.450290 8.030530 4.955658 16 6 0 1.092436 7.559637 4.617347 17 6 0 0.153136 8.435587 4.211301 18 6 0 0.395720 9.854162 4.353581 19 6 0 1.685436 10.264673 4.333185 20 6 0 2.693500 9.394611 4.472790 21 6 0 3.119560 7.537853 6.307046 22 6 0 2.338271 6.871687 7.369266 23 6 0 1.066926 5.465425 8.879552 24 6 0 1.346011 6.720197 9.346121 25 6 0 0.942466 7.281827 10.650001 26 6 0 0.409364 6.470495 11.659587 27 6 0 0.024188 7.012971 12.874882 28 6 0 0.174512 8.386490 13.099239 29 6 0 0.712632 9.206926 12.101744 30 6 0 1.092199 8.653159 10.889170 31 6 0 -0.220890 8.953118 14.357185 32 1 0 4.143327 5.700704 0.373292 33 1 0 5.982842 8.833434 2.414358 34 1 0 0.856108 6.508097 4.713494 35 1 0 -0.443142 10.491914 4.627518 36 1 0 3.765471 8.310098 6.711945 37 1 0 0.508858 4.673438 9.356970 38 1 0 0.301285 5.402482 11.506986 39 1 0 -0.386277 6.377555 13.651185 40 1 0 0.829712 10.270168 12.277704 41 1 0 1.509293 9.282319 10.112159 42 1 0 5.360771 8.120011 4.807264 43 1 0 5.603794 6.363864 4.908934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228495 0.000000 3 F 5.950587 5.303862 0.000000 4 O 2.854387 4.920581 4.232125 0.000000 5 H 3.745883 5.078787 4.343263 0.978016 0.000000 6 N 7.611247 6.969430 4.047658 4.816613 4.108384 7 N 5.598054 5.956245 4.027255 2.744901 1.927711 8 N 5.648606 6.165705 2.987365 2.949667 2.510121 9 N 2.566248 5.587167 5.272634 4.211309 5.162831 10 N 9.354081 11.583800 12.167525 11.763935 12.726615 11 C 6.850015 6.455330 4.488470 4.014743 3.157096 12 C 6.914191 6.765945 3.022602 4.249006 3.759422 13 C 4.685922 6.135608 2.785955 2.416374 2.488785 14 C 3.358815 4.913289 2.985717 1.375207 1.905506 15 C 3.723416 3.689828 2.415122 2.490185 2.933931 16 C 3.612274 2.338420 3.611571 2.802332 3.143175 17 C 4.723025 1.343215 4.000015 4.126659 4.357133 18 C 5.640498 2.402910 3.561380 5.045276 5.310729 19 C 5.841336 3.592411 2.339891 4.874627 5.120026 20 C 5.124043 4.060785 1.350449 3.804005 4.058715 21 C 2.868269 4.871799 3.226390 2.398682 3.203570 22 C 1.742228 5.013261 4.640080 2.912946 3.868755 23 C 1.714196 6.004425 7.031324 4.523097 5.440830 24 C 2.542474 6.113699 6.599111 4.952428 5.915337 25 C 3.988976 7.097611 7.631158 6.409296 7.373585 26 C 4.704853 8.064064 8.979208 7.375094 8.331319 27 C 6.080096 9.111228 10.010546 8.709548 9.670589 28 C 6.765938 9.304878 9.876276 9.180384 10.144121 29 C 6.299481 8.492202 8.674876 8.434117 9.383751 30 C 4.982981 7.359384 7.469308 7.048864 7.997744 31 C 8.196718 10.547190 11.126930 10.608470 11.571624 32 H 7.363216 6.708850 5.453338 4.593668 3.651287 33 H 7.417417 7.262045 2.767136 4.940244 4.603725 34 H 3.020730 2.591199 4.492908 2.425330 2.778146 35 H 6.284651 2.660844 4.490305 6.026048 6.335029 36 H 3.733009 5.617674 2.997730 3.325843 4.055210 37 H 2.445794 6.605381 8.070456 5.293639 6.157272 38 H 4.432119 8.173987 9.336171 7.230790 8.160580 39 H 6.776666 9.925361 11.031969 9.501240 10.452833 40 H 7.123158 8.895709 8.799656 9.049854 9.978339 41 H 4.920460 6.860452 6.531128 6.602169 7.519024 42 H 5.269987 6.508336 2.254654 3.352163 3.524777 43 H 4.697977 6.961972 3.828263 2.595741 2.698393 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173328 6.618585 6.149647 0.000000 10 N 15.666111 14.235523 13.682923 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805129 15.400699 12 C 1.323167 2.200121 1.340179 7.188384 14.596590 13 C 3.609618 2.432533 1.452940 4.917629 12.381951 14 C 4.478342 2.869651 2.437465 3.778630 11.382375 15 C 4.910949 3.727012 3.281245 3.577885 10.926541 16 C 5.526669 4.201894 4.193117 3.978204 11.036132 17 C 6.100606 5.144142 5.121232 4.764442 11.226506 18 C 6.362636 5.813272 5.490793 5.029007 11.068801 19 C 5.631245 5.336088 4.736708 4.990875 11.295095 20 C 4.745804 4.253267 3.528899 4.469113 11.370660 21 C 5.770381 4.327607 3.756788 2.409107 9.955506 22 C 7.078225 5.392286 5.045498 1.301669 8.877460 23 C 9.190047 7.256640 7.183270 2.307292 7.767106 24 C 9.293219 7.566125 7.257007 1.377054 6.865373 25 C 10.618407 8.979264 8.586956 2.459699 5.389592 26 C 11.799270 10.040440 9.745715 3.737186 4.831676 27 C 13.031514 11.342207 10.983326 4.876920 3.509229 28 C 13.201547 11.689197 11.194524 5.074810 2.595169 29 C 12.166205 10.800941 10.209815 4.230111 3.509801 30 C 10.840757 9.427506 8.869351 2.846616 4.832445 31 C 14.558922 13.095027 12.565346 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146882 33 H 2.151106 3.228110 2.128626 7.335931 14.520209 34 H 5.849443 4.196346 4.458586 4.074367 11.136452 35 H 7.391601 6.893310 6.574804 5.479054 10.800942 36 H 6.017832 4.873653 4.030569 2.576301 9.735626 37 H 10.051796 8.035425 8.076326 3.350236 7.729763 38 H 11.846137 9.956008 9.789000 4.091121 5.632954 39 H 13.942791 12.180179 11.882094 5.839030 3.491946 40 H 12.479161 11.273911 10.588521 4.862957 3.493082 41 H 10.062324 8.801799 8.150176 2.480973 5.648330 42 H 3.934215 3.308022 2.069235 4.966938 12.171487 43 H 4.155968 2.792327 2.085204 5.149553 12.512114 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054504 3.612643 1.517840 0.000000 15 C 4.645641 4.114280 2.695746 1.577390 0.000000 16 C 5.022728 5.027708 3.891035 2.589657 1.476469 17 C 5.728340 5.713214 4.984770 3.826577 2.448480 18 C 6.292914 5.846713 5.306312 4.376084 2.812363 19 C 5.791601 4.944895 4.520749 3.905637 2.442104 20 C 4.865346 3.896849 3.187937 2.689688 1.467321 21 C 5.470358 4.785857 2.599134 1.467166 1.586474 22 C 6.606360 6.171972 3.887750 2.619463 2.679733 23 C 8.505345 8.404674 6.089233 4.792605 4.887781 24 C 8.791697 8.375975 6.050795 4.834703 4.713021 25 C 10.189123 9.646958 7.336465 6.189840 5.937982 26 C 11.279892 10.865228 8.500214 7.333208 7.179258 27 C 12.569530 12.057991 9.711218 8.584654 8.344789 28 C 12.872742 12.166291 9.906947 8.852478 8.463083 29 C 11.938167 11.099417 8.935737 7.939744 7.447812 30 C 10.575016 9.796137 7.607007 6.570272 6.118712 31 C 14.267803 13.502739 11.269014 10.247557 9.817081 32 H 1.080241 3.137408 4.463140 4.870758 5.412258 33 H 3.151316 1.079551 2.875802 4.061989 4.425131 34 H 5.110742 5.455484 4.160091 2.758282 2.217625 35 H 7.344675 6.893821 6.352800 5.386289 3.812878 36 H 5.942258 4.881166 2.756781 2.175343 2.211878 37 H 9.280249 9.329158 7.031024 5.733449 5.866069 38 H 11.216773 10.978704 8.584405 7.387134 7.378669 39 H 13.423792 12.994094 10.615878 9.476082 9.294656 40 H 12.359269 11.379016 9.330801 8.420106 7.826532 41 H 9.895972 8.990343 6.913103 5.949666 5.389058 42 H 4.146586 2.666704 1.086070 2.177752 2.915636 43 H 3.904362 3.175896 1.092813 2.119590 3.567149 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783813 2.389216 1.353626 0.000000 20 C 2.439555 2.727920 2.346314 1.338914 0.000000 21 C 2.639088 3.741355 4.074385 3.659014 2.644536 22 C 3.098135 4.146485 4.665085 4.599602 3.857578 23 C 4.748975 5.607980 6.340027 6.639638 6.124035 24 C 4.809393 5.543635 5.970782 6.148825 5.719928 25 C 6.040909 6.588706 6.823543 7.025065 6.759284 26 C 7.158628 7.707412 8.051528 8.348671 8.088126 27 C 8.344272 8.780552 8.990159 9.289451 9.131954 28 C 8.571392 8.888099 8.870711 9.091433 9.043077 29 C 7.672940 7.947772 7.781605 7.900360 7.884162 30 C 6.366440 6.747081 6.681423 6.777156 6.654612 31 C 9.926281 10.165957 10.063010 10.287605 10.314546 32 H 5.547573 6.175073 6.865746 6.523174 5.705508 33 H 5.512875 6.113326 6.001533 4.919151 3.920693 34 H 1.082050 2.112246 3.396710 3.865784 3.430147 35 H 3.310038 2.181116 1.088788 2.160813 3.326640 36 H 3.477880 4.395217 4.393317 3.715563 2.709079 37 H 5.579851 6.384216 7.203235 7.608197 7.135640 38 H 7.262670 7.902449 8.426006 8.776115 8.434436 39 H 9.230068 9.676666 9.957096 10.306639 10.140543 40 H 8.130010 8.300017 7.946894 7.990474 8.071988 41 H 5.773591 6.113611 5.893069 5.864519 5.763457 42 H 4.309150 5.251117 5.278716 4.281638 2.975032 43 H 4.676243 5.872683 6.294016 5.558897 4.224390 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539546 1.475933 0.000000 26 C 6.093777 4.721069 3.028390 2.508343 1.400615 27 C 7.279650 5.973839 4.409633 3.779561 2.421903 28 C 7.451670 6.309443 5.209106 4.270227 2.794423 29 C 6.492891 5.521992 4.950442 3.765428 2.422063 30 C 5.133222 4.137157 3.768402 2.486315 1.400062 31 C 8.829854 7.727398 6.620192 5.705425 4.229637 32 H 6.295446 7.319363 9.048539 9.453888 10.879164 33 H 5.002992 6.456196 8.792523 8.603216 9.779504 34 H 2.953476 3.063027 4.299727 4.663285 5.987339 35 H 4.923427 5.325363 6.754679 6.300169 6.963826 36 H 1.085130 2.130258 4.480272 3.914136 4.953280 37 H 4.931803 3.482817 1.080098 2.211372 2.943406 38 H 6.288233 4.840310 2.737440 2.738095 2.162747 39 H 8.220315 6.865118 5.070726 4.653150 3.404464 40 H 6.953970 6.157775 5.889759 4.632822 3.404749 41 H 4.484976 3.744571 4.035305 2.679169 2.147681 42 H 2.758855 4.154236 6.485944 6.219245 7.373029 43 H 3.082919 4.120044 6.095587 6.159897 7.451878 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912830 13.227966 13.598333 12.712979 11.340638 33 H 11.050855 12.175475 12.169763 11.034494 9.786385 34 H 6.960546 8.219200 8.620537 7.867052 6.541866 35 H 8.145463 8.963284 8.751249 7.671445 6.704221 36 H 6.255139 7.325403 7.327915 6.258918 4.971246 37 H 2.922560 4.252532 5.282341 5.303567 4.304196 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613459 9.736073 9.783923 8.717570 7.449466 43 H 8.518497 9.747291 10.032409 9.151120 7.833173 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458519 4.166984 0.000000 34 H 10.006939 5.504093 6.080840 0.000000 35 H 9.853107 7.879710 6.995849 4.191210 0.000000 36 H 8.646053 6.865146 4.864141 3.963005 5.178569 37 H 6.621960 9.745312 9.770871 5.004841 7.558352 38 H 4.582937 11.781739 11.257327 6.905198 8.589737 39 H 2.675689 14.045565 13.147749 9.024572 9.917548 40 H 2.676308 13.174789 11.220719 8.448145 7.758523 41 H 4.595884 10.705682 8.914610 6.104797 5.946126 42 H 11.092791 5.195702 2.573314 4.785296 6.272451 43 H 11.397396 4.810903 3.530632 4.753896 7.327034 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591452 2.279729 0.000000 39 H 8.314132 4.705908 2.453793 0.000000 40 H 6.590768 6.321157 4.956572 4.303199 0.000000 41 H 4.194878 4.776292 4.296273 4.955355 2.475330 42 H 2.491772 7.491312 8.824378 10.690167 8.997841 43 H 3.227710 6.971438 8.519106 10.597552 9.609883 41 42 43 41 H 0.000000 42 H 6.657834 0.000000 43 H 7.235736 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258684 0.0643702 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8805295397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8463813197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000013 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2245 2162. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001311 -0.000000314 -0.000000130 2 9 -0.000000246 -0.000001658 0.000000054 3 9 -0.000001091 0.000001140 -0.000000096 4 8 0.000001144 0.000000656 -0.000000106 5 1 0.000001198 0.000000841 -0.000000093 6 7 0.000000220 0.000001874 0.000000108 7 7 0.000000447 0.000001479 -0.000000185 8 7 0.000000256 0.000001834 -0.000000002 9 7 0.000000083 -0.000000160 -0.000000004 10 7 -0.000000936 -0.000002001 0.000000018 11 6 0.000000696 0.000001684 -0.000000082 12 6 -0.000000012 0.000002097 -0.000000213 13 6 0.000000170 0.000001725 0.000000112 14 6 0.000000204 0.000000779 -0.000000112 15 6 -0.000000051 0.000000145 0.000000231 16 6 -0.000000070 -0.000000431 -0.000000065 17 6 -0.000000479 -0.000001165 -0.000000010 18 6 -0.000001178 -0.000000513 0.000000117 19 6 -0.000001764 -0.000000456 0.000000095 20 6 -0.000001070 0.000000644 0.000000219 21 6 -0.000000007 0.000000638 -0.000000055 22 6 0.000000371 0.000000153 -0.000000026 23 6 0.000001241 -0.000000708 -0.000000088 24 6 0.000000452 -0.000000576 -0.000000020 25 6 0.000000177 -0.000000878 -0.000000017 26 6 0.000000639 -0.000001220 -0.000000118 27 6 0.000000285 -0.000001693 -0.000000083 28 6 -0.000000373 -0.000001479 -0.000000067 29 6 -0.000000747 -0.000000985 -0.000000027 30 6 -0.000000543 -0.000000863 0.000000038 31 6 -0.000000875 -0.000001559 0.000000454 32 1 0.000001019 0.000001463 -0.000000076 33 1 -0.000000658 0.000002319 0.000000077 34 1 0.000000605 -0.000000640 -0.000000077 35 1 -0.000001607 -0.000001400 0.000000267 36 1 -0.000000380 0.000000885 0.000000055 37 1 0.000001656 -0.000001052 -0.000000142 38 1 0.000001190 -0.000001252 -0.000000115 39 1 0.000000650 -0.000001772 -0.000000041 40 1 -0.000001434 -0.000001016 0.000000185 41 1 -0.000000899 -0.000000544 0.000000125 42 1 -0.000000299 0.000001930 0.000000011 43 1 0.000000705 0.000002047 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000118 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 DE= 9.09D-12 DEPred=-1.41D-11 R=-6.45D-01 Trust test=-6.45D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00249 0.00317 0.00945 0.01068 Eigenvalues --- 0.01208 0.01475 0.01563 0.01584 0.01802 Eigenvalues --- 0.01849 0.01892 0.01988 0.02083 0.02093 Eigenvalues --- 0.02101 0.02118 0.02151 0.02161 0.02188 Eigenvalues --- 0.02205 0.02212 0.02219 0.02284 0.02365 Eigenvalues --- 0.02438 0.02461 0.02543 0.02595 0.02647 Eigenvalues --- 0.02777 0.03439 0.04663 0.05045 0.05692 Eigenvalues --- 0.05770 0.06005 0.06718 0.07076 0.07453 Eigenvalues --- 0.07694 0.08309 0.09089 0.09940 0.12233 Eigenvalues --- 0.13019 0.15063 0.15789 0.15910 0.15964 Eigenvalues --- 0.15986 0.16001 0.16007 0.16018 0.16104 Eigenvalues --- 0.16708 0.17647 0.18248 0.19978 0.21032 Eigenvalues --- 0.21976 0.22274 0.22772 0.22970 0.23771 Eigenvalues --- 0.23939 0.24216 0.24461 0.24854 0.24972 Eigenvalues --- 0.24996 0.25093 0.25934 0.26405 0.27239 Eigenvalues --- 0.29057 0.30099 0.30710 0.31401 0.32289 Eigenvalues --- 0.32708 0.33305 0.34375 0.34854 0.35001 Eigenvalues --- 0.35051 0.35152 0.35230 0.35341 0.35415 Eigenvalues --- 0.35439 0.35471 0.35581 0.35699 0.35783 Eigenvalues --- 0.35958 0.36003 0.36548 0.39934 0.40420 Eigenvalues --- 0.42017 0.42554 0.43837 0.45821 0.46576 Eigenvalues --- 0.46680 0.47833 0.48380 0.48849 0.49709 Eigenvalues --- 0.50708 0.51290 0.52188 0.52656 0.53838 Eigenvalues --- 0.55644 0.56582 0.57282 0.58004 0.61027 Eigenvalues --- 0.64450 0.66831 1.28363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.69777540D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20910 0.79090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05237 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98084 0.00000 -0.00000 0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 0.00000 2.79012 R24 2.77283 0.00000 0.00000 -0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 -0.00000 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0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.080202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727210 5.241086 7.313613 2 9 0 -1.081350 8.017174 3.886903 3 9 0 3.942471 9.708328 4.066167 4 8 0 3.113861 5.632729 4.849604 5 1 0 3.282123 5.418395 3.910315 6 7 0 5.206223 7.486943 0.927396 7 7 0 4.349422 6.049156 2.434144 8 7 0 4.957286 7.084193 3.061986 9 7 0 2.067190 7.504668 8.473890 10 7 0 -0.540599 9.411106 15.373812 11 6 0 4.522815 6.339676 1.157281 12 6 0 5.457067 7.928636 2.149180 13 6 0 4.960868 7.154009 4.513243 14 6 0 3.562655 6.916474 5.053998 15 6 0 2.450284 8.030527 4.955652 16 6 0 1.092431 7.559630 4.617342 17 6 0 0.153126 8.435577 4.211303 18 6 0 0.395705 9.854153 4.353587 19 6 0 1.685419 10.264666 4.333184 20 6 0 2.693488 9.394609 4.472780 21 6 0 3.119553 7.537859 6.307042 22 6 0 2.338266 6.871691 7.369263 23 6 0 1.066920 5.465429 8.879549 24 6 0 1.346007 6.720200 9.346119 25 6 0 0.942466 7.281829 10.650000 26 6 0 0.409348 6.470498 11.659580 27 6 0 0.024176 7.012974 12.874877 28 6 0 0.174519 8.386490 13.099242 29 6 0 0.712654 9.206923 12.101754 30 6 0 1.092217 8.653157 10.889178 31 6 0 -0.220879 8.953116 14.357190 32 1 0 4.143340 5.700705 0.373294 33 1 0 5.982869 8.833424 2.414361 34 1 0 0.856108 6.508089 4.713485 35 1 0 -0.443156 10.491902 4.627534 36 1 0 3.765460 8.310107 6.711941 37 1 0 0.508852 4.673441 9.356966 38 1 0 0.301254 5.402488 11.506974 39 1 0 -0.386301 6.377560 13.651176 40 1 0 0.829749 10.270163 12.277719 41 1 0 1.509322 9.282315 10.112171 42 1 0 5.360764 8.120023 4.807264 43 1 0 5.603795 6.363877 4.908942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228481 0.000000 3 F 5.950591 5.303858 0.000000 4 O 2.854387 4.920585 4.232124 0.000000 5 H 3.745882 5.078789 4.343257 0.978016 0.000000 6 N 7.611253 6.969462 4.047654 4.816618 4.108389 7 N 5.598052 5.956247 4.027239 2.744899 1.927711 8 N 5.648608 6.165716 2.987359 2.949668 2.510123 9 N 2.566248 5.587165 5.272648 4.211309 5.162830 10 N 9.354081 11.583805 12.167543 11.763935 12.726615 11 C 6.850017 6.455347 4.488456 4.014745 3.157099 12 C 6.914197 6.765975 3.022605 4.249011 3.759427 13 C 4.685924 6.135613 2.785957 2.416375 2.488788 14 C 3.358816 4.913291 2.985719 1.375207 1.905506 15 C 3.723412 3.689829 2.415123 2.490184 2.933926 16 C 3.612267 2.338420 3.611568 2.802334 3.143172 17 C 4.723012 1.343215 4.000012 4.126662 4.357133 18 C 5.640483 2.402910 3.561379 5.045277 5.310730 19 C 5.841324 3.592409 2.339892 4.874626 5.120023 20 C 5.124040 4.060785 1.350449 3.804005 4.058712 21 C 2.868269 4.871796 3.226399 2.398682 3.203570 22 C 1.742228 5.013255 4.640089 2.912946 3.868754 23 C 1.714196 6.004413 7.031332 4.523097 5.440829 24 C 2.542474 6.113693 6.599123 4.952428 5.915337 25 C 3.988976 7.097608 7.631173 6.409296 7.373584 26 C 4.704853 8.064050 8.979222 7.375094 8.331319 27 C 6.080096 9.111217 10.010561 8.709548 9.670588 28 C 6.765938 9.304880 9.876293 9.180384 10.144120 29 C 6.299482 8.492215 8.674894 8.434117 9.383751 30 C 4.982982 7.359396 7.469325 7.048864 7.997744 31 C 8.196718 10.547194 11.126948 10.608470 11.571624 32 H 7.363217 6.708864 5.453320 4.593670 3.651289 33 H 7.417426 7.262082 2.767155 4.940250 4.603731 34 H 3.020726 2.591200 4.492904 2.425331 2.778140 35 H 6.284630 2.660846 4.490306 6.026047 6.335028 36 H 3.733010 5.617670 2.997745 3.325843 4.055210 37 H 2.445794 6.605367 8.070463 5.293639 6.157271 38 H 4.432119 8.173962 9.336183 7.230791 8.160579 39 H 6.776666 9.925344 11.031984 9.501240 10.452832 40 H 7.123159 8.895732 8.799675 9.049853 9.978339 41 H 4.920461 6.860476 6.531146 6.602169 7.519024 42 H 5.269988 6.508338 2.254660 3.352163 3.524779 43 H 4.697980 6.961976 3.828266 2.595741 2.698399 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173335 6.618582 6.149647 0.000000 10 N 15.666120 14.235520 13.682922 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400702 12 C 1.323167 2.200120 1.340179 7.188391 14.596596 13 C 3.609618 2.432534 1.452940 4.917627 12.381946 14 C 4.478347 2.869648 2.437465 3.778631 11.382375 15 C 4.910960 3.727004 3.281246 3.577889 10.926548 16 C 5.526687 4.201889 4.193122 3.978208 11.036141 17 C 6.100635 5.144142 5.121242 4.764439 11.226510 18 C 6.362669 5.813273 5.490804 5.029000 11.068799 19 C 5.631270 5.336084 4.736715 4.990870 11.295096 20 C 4.745816 4.253259 3.528901 4.469117 11.370669 21 C 5.770388 4.327604 3.756789 2.409107 9.955505 22 C 7.078232 5.392283 5.045499 1.301669 8.877460 23 C 9.190053 7.256638 7.183271 2.307292 7.767107 24 C 9.293227 7.566122 7.257008 1.377055 6.865373 25 C 10.618415 8.979261 8.586956 2.459699 5.389592 26 C 11.799277 10.040438 9.745717 3.737187 4.831676 27 C 13.031522 11.342205 10.983327 4.876921 3.509229 28 C 13.201555 11.689194 11.194523 5.074810 2.595169 29 C 12.166214 10.800938 10.209813 4.230110 3.509801 30 C 10.840766 9.427503 8.869349 2.846615 4.832445 31 C 14.558931 13.095024 12.565345 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554784 16.146885 33 H 2.151106 3.228110 2.128626 7.335941 14.520219 34 H 5.849455 4.196338 4.458588 4.074376 11.136467 35 H 7.391636 6.893312 6.574815 5.479038 10.800931 36 H 6.017837 4.873650 4.030570 2.576299 9.735623 37 H 10.051802 8.035423 8.076327 3.350236 7.729764 38 H 11.846144 9.956007 9.789003 4.091123 5.632954 39 H 13.942798 12.180177 11.882096 5.839031 3.491947 40 H 12.479170 11.273907 10.588518 4.862956 3.493082 41 H 10.062332 8.801795 8.150173 2.480970 5.648330 42 H 3.934215 3.308021 2.069235 4.966935 12.171480 43 H 4.155965 2.792334 2.085204 5.149547 12.512102 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612649 1.517840 0.000000 15 C 4.645642 4.114293 2.695745 1.577388 0.000000 16 C 5.022733 5.027727 3.891037 2.589657 1.476470 17 C 5.728354 5.713242 4.984773 3.826577 2.448481 18 C 6.292930 5.846744 5.306315 4.376083 2.812363 19 C 5.791609 4.944921 4.520749 3.905634 2.442102 20 C 4.865346 3.896866 3.187936 2.689687 1.467322 21 C 5.470359 4.785864 2.599134 1.467167 1.586474 22 C 6.606362 6.171979 3.887749 2.619463 2.679733 23 C 8.505348 8.404680 6.089233 4.792605 4.887780 24 C 8.791699 8.375981 6.050793 4.834704 4.713023 25 C 10.189125 9.646965 7.336462 6.189840 5.937986 26 C 11.279894 10.865236 8.500215 7.333209 7.179259 27 C 12.569532 12.057998 9.711217 8.584655 8.344791 28 C 12.872745 12.166298 9.906943 8.852478 8.463089 29 C 11.938170 11.099423 8.935730 7.939743 7.447821 30 C 10.575019 9.796143 7.607000 6.570271 6.118721 31 C 14.267806 13.502745 11.269009 10.247557 9.817087 32 H 1.080241 3.137408 4.463141 4.870757 5.412256 33 H 3.151315 1.079551 2.875801 4.061997 4.425151 34 H 5.110743 5.455496 4.160092 2.758283 2.217626 35 H 7.344693 6.893853 6.352800 5.386286 3.812876 36 H 5.942259 4.881172 2.756780 2.175344 2.211878 37 H 9.280252 9.329164 7.031025 5.733450 5.866068 38 H 11.216775 10.978713 8.584410 7.387137 7.378668 39 H 13.423795 12.994102 10.615879 9.476083 9.294657 40 H 12.359272 11.379021 9.330790 8.420104 7.826543 41 H 9.895975 8.990348 6.913093 5.949664 5.389070 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904364 3.175891 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783811 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741352 4.074378 3.659007 2.644536 22 C 3.098134 4.146479 4.665075 4.599594 3.857579 23 C 4.748972 5.607969 6.340012 6.639627 6.124034 24 C 4.809395 5.543629 5.970772 6.148818 5.719931 25 C 6.040914 6.588704 6.823534 7.025060 6.759288 26 C 7.158627 7.707400 8.051512 8.348662 8.088128 27 C 8.344273 8.780544 8.990145 9.289443 9.131958 28 C 8.571400 8.888101 8.870707 9.091432 9.043084 29 C 7.672954 7.947783 7.781609 7.900365 7.884172 30 C 6.366453 6.747092 6.681427 6.777160 6.654621 31 C 9.926290 10.165960 10.063007 10.287605 10.314553 32 H 5.547575 6.175083 6.865758 6.523178 5.705505 33 H 5.512900 6.113362 6.001574 4.919188 3.920720 34 H 1.082050 2.112246 3.396711 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395213 4.393309 3.715556 2.709080 37 H 5.579847 6.384204 7.203220 7.608186 7.135638 38 H 7.262662 7.902429 8.425982 8.776101 8.434435 39 H 9.230065 9.676653 9.957077 10.306628 10.140544 40 H 8.130029 8.300036 7.946907 7.990484 8.072001 41 H 5.773612 6.113631 5.893083 5.864530 5.763471 42 H 4.309150 5.251118 5.278716 4.281636 2.975031 43 H 4.676245 5.872686 6.294017 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093778 4.721070 3.028389 2.508343 1.400615 27 C 7.279651 5.973839 4.409633 3.779562 2.421903 28 C 7.451669 6.309443 5.209106 4.270227 2.794424 29 C 6.492890 5.521991 4.950443 3.765428 2.422063 30 C 5.133220 4.137156 3.768403 2.486315 1.400062 31 C 8.829854 7.727398 6.620192 5.705425 4.229637 32 H 6.295446 7.319363 9.048540 9.453890 10.879165 33 H 5.003003 6.456206 8.792532 8.603225 9.779514 34 H 2.953479 3.063031 4.299729 4.663292 5.987349 35 H 4.923415 5.325346 6.754656 6.300150 6.963808 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931803 3.482818 1.080098 2.211372 2.943407 38 H 6.288235 4.840312 2.737438 2.738095 2.162747 39 H 8.220316 6.865119 5.070726 4.653150 3.404464 40 H 6.953968 6.157774 5.889761 4.632822 3.404749 41 H 4.484973 3.744570 4.035307 2.679169 2.147681 42 H 2.758854 4.154235 6.485944 6.219243 7.373025 43 H 3.082917 4.120041 6.095586 6.159892 7.451871 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227968 13.598336 12.712983 11.340641 33 H 11.050866 12.175486 12.169773 11.034503 9.786394 34 H 6.960550 8.219206 8.620550 7.867071 6.541885 35 H 8.145435 8.963258 8.751235 7.671442 6.704217 36 H 6.255140 7.325403 7.327913 6.258912 4.971239 37 H 2.922559 4.252531 5.282342 5.303569 4.304199 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613460 9.736073 9.783918 8.717560 7.449457 43 H 8.518496 9.747287 10.032399 9.151105 7.833158 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458528 4.166984 0.000000 34 H 10.006953 5.504091 6.080859 0.000000 35 H 9.853094 7.879725 6.995891 4.191210 0.000000 36 H 8.646050 6.865146 4.864151 3.963008 5.178555 37 H 6.621961 9.745313 9.770880 5.004841 7.558328 38 H 4.582937 11.781739 11.257339 6.905195 8.589701 39 H 2.675689 14.045566 13.147761 9.024574 9.917517 40 H 2.676309 13.174793 11.220727 8.448168 7.758530 41 H 4.595884 10.705686 8.914618 6.104821 5.946134 42 H 11.092784 5.195701 2.573313 4.785296 6.272448 43 H 11.397385 4.810907 3.530622 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591457 2.279724 0.000000 39 H 8.314135 4.705906 2.453792 0.000000 40 H 6.590759 6.321160 4.956572 4.303199 0.000000 41 H 4.194867 4.776295 4.296273 4.955355 2.475330 42 H 2.491771 7.491313 8.824384 10.690169 8.997828 43 H 3.227707 6.971437 8.519110 10.597552 9.609863 41 42 43 41 H 0.000000 42 H 6.657820 0.000000 43 H 7.235716 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258682 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8802688448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8461206337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000008 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1911 73. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2928 1785. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001289 -0.000000305 -0.000000129 2 9 -0.000000229 -0.000001669 0.000000038 3 9 -0.000001263 0.000001127 0.000000097 4 8 0.000001108 0.000000703 -0.000000119 5 1 0.000001233 0.000000793 -0.000000093 6 7 0.000000056 0.000002022 -0.000000060 7 7 0.000000885 0.000001555 -0.000000132 8 7 0.000000230 0.000001799 -0.000000025 9 7 0.000000042 -0.000000154 -0.000000016 10 7 -0.000000984 -0.000001958 0.000000091 11 6 0.000000579 0.000001517 -0.000000046 12 6 -0.000000168 0.000002056 0.000000135 13 6 0.000000272 0.000001739 -0.000000099 14 6 0.000000255 0.000000596 -0.000000107 15 6 -0.000000192 0.000000479 -0.000000002 16 6 0.000000005 -0.000000467 0.000000040 17 6 -0.000000549 -0.000001037 0.000000054 18 6 -0.000001340 -0.000000928 0.000000121 19 6 -0.000001420 -0.000000093 0.000000065 20 6 -0.000000985 0.000000428 0.000000142 21 6 0.000000065 0.000000559 0.000000050 22 6 0.000000381 0.000000103 -0.000000004 23 6 0.000001280 -0.000000702 -0.000000122 24 6 0.000000450 -0.000000569 -0.000000033 25 6 0.000000199 -0.000000852 -0.000000021 26 6 0.000000655 -0.000001216 -0.000000085 27 6 0.000000349 -0.000001469 0.000000002 28 6 -0.000000422 -0.000001474 0.000000030 29 6 -0.000000890 -0.000001081 0.000000102 30 6 -0.000000566 -0.000000860 0.000000045 31 6 -0.000000750 -0.000001702 0.000000137 32 1 0.000001025 0.000001448 -0.000000135 33 1 -0.000000705 0.000002398 0.000000052 34 1 0.000000591 -0.000000631 -0.000000049 35 1 -0.000001649 -0.000001323 0.000000168 36 1 -0.000000391 0.000000920 0.000000037 37 1 0.000001657 -0.000001060 -0.000000141 38 1 0.000001246 -0.000001291 -0.000000104 39 1 0.000000708 -0.000001781 -0.000000051 40 1 -0.000001483 -0.000001023 0.000000145 41 1 -0.000000938 -0.000000531 0.000000084 42 1 -0.000000326 0.000001900 0.000000015 43 1 0.000000692 0.000002037 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000026 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 36 DE= -1.77D-11 DEPred=-5.08D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00186 0.00275 0.00906 0.01078 Eigenvalues --- 0.01197 0.01465 0.01527 0.01585 0.01799 Eigenvalues --- 0.01848 0.01891 0.01960 0.02063 0.02088 Eigenvalues --- 0.02099 0.02124 0.02151 0.02161 0.02189 Eigenvalues --- 0.02205 0.02212 0.02220 0.02268 0.02358 Eigenvalues --- 0.02433 0.02463 0.02539 0.02568 0.02647 Eigenvalues --- 0.02760 0.03422 0.04086 0.05129 0.05647 Eigenvalues --- 0.05712 0.06026 0.06676 0.07044 0.07381 Eigenvalues --- 0.07679 0.08236 0.09054 0.10378 0.12264 Eigenvalues --- 0.13019 0.14693 0.15665 0.15885 0.15962 Eigenvalues --- 0.15983 0.16001 0.16007 0.16015 0.16103 Eigenvalues --- 0.16651 0.17703 0.18306 0.19968 0.21028 Eigenvalues --- 0.21958 0.22356 0.22716 0.22932 0.23715 Eigenvalues --- 0.23949 0.24224 0.24407 0.24854 0.24963 Eigenvalues --- 0.25008 0.25037 0.25905 0.26454 0.26887 Eigenvalues --- 0.29083 0.29561 0.30566 0.31495 0.32074 Eigenvalues --- 0.32360 0.33164 0.34330 0.34822 0.34983 Eigenvalues --- 0.35074 0.35140 0.35227 0.35335 0.35362 Eigenvalues --- 0.35427 0.35458 0.35575 0.35695 0.35768 Eigenvalues --- 0.35960 0.35988 0.36225 0.39995 0.40493 Eigenvalues --- 0.42042 0.42553 0.43881 0.45759 0.46199 Eigenvalues --- 0.46655 0.47845 0.48452 0.48534 0.49663 Eigenvalues --- 0.50127 0.51232 0.52245 0.52892 0.53784 Eigenvalues --- 0.55488 0.56632 0.57335 0.57936 0.61240 Eigenvalues --- 0.64421 0.66617 1.28240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-8.47488155D-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: 0.96383 0.03617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 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0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.303652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727231 5.241079 7.313621 2 9 0 -1.081350 8.017182 3.886922 3 9 0 3.942476 9.708322 4.066162 4 8 0 3.113858 5.632728 4.849603 5 1 0 3.282110 5.418398 3.910311 6 7 0 5.206226 7.486941 0.927392 7 7 0 4.349398 6.049167 2.434136 8 7 0 4.957281 7.084192 3.061980 9 7 0 2.067194 7.504668 8.473890 10 7 0 -0.540623 9.411110 15.373802 11 6 0 4.522797 6.339686 1.157274 12 6 0 5.457078 7.928627 2.149177 13 6 0 4.960868 7.154004 4.513238 14 6 0 3.562656 6.916472 5.053997 15 6 0 2.450288 8.030529 4.955658 16 6 0 1.092432 7.559635 4.617354 17 6 0 0.153128 8.435583 4.211315 18 6 0 0.395712 9.854159 4.353594 19 6 0 1.685427 10.264668 4.333186 20 6 0 2.693494 9.394608 4.472781 21 6 0 3.119561 7.537856 6.307044 22 6 0 2.338274 6.871689 7.369266 23 6 0 1.066937 5.465423 8.879555 24 6 0 1.346015 6.720197 9.346121 25 6 0 0.942467 7.281828 10.650000 26 6 0 0.409359 6.470496 11.659583 27 6 0 0.024180 7.012973 12.874878 28 6 0 0.174508 8.386491 13.099237 29 6 0 0.712634 9.206926 12.101744 30 6 0 1.092203 8.653159 10.889171 31 6 0 -0.220897 8.953119 14.357182 32 1 0 4.143309 5.700724 0.373286 33 1 0 5.982898 8.833405 2.414359 34 1 0 0.856106 6.508094 4.713502 35 1 0 -0.443147 10.491910 4.627541 36 1 0 3.765472 8.310102 6.711942 37 1 0 0.508874 4.673434 9.356974 38 1 0 0.301277 5.402484 11.506982 39 1 0 -0.386290 6.377557 13.651179 40 1 0 0.829717 10.270168 12.277705 41 1 0 1.509302 9.282319 10.112162 42 1 0 5.360767 8.120016 4.807260 43 1 0 5.603794 6.363870 4.908933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228493 0.000000 3 F 5.950593 5.303858 0.000000 4 O 2.854384 4.920584 4.232122 0.000000 5 H 3.745880 5.078780 4.343250 0.978016 0.000000 6 N 7.611257 6.969475 4.047651 4.816622 4.108393 7 N 5.598048 5.956231 4.027221 2.744897 1.927709 8 N 5.648605 6.165716 2.987351 2.949669 2.510125 9 N 2.566249 5.587153 5.272651 4.211309 5.162829 10 N 9.354081 11.583775 12.167548 11.763935 12.726612 11 C 6.850017 6.455341 4.488442 4.014747 3.157101 12 C 6.914200 6.765992 3.022610 4.249016 3.759432 13 C 4.685919 6.135612 2.785954 2.416375 2.488790 14 C 3.358813 4.913290 2.985718 1.375207 1.905504 15 C 3.723417 3.689830 2.415123 2.490185 2.933923 16 C 3.612275 2.338420 3.611568 2.802333 3.143166 17 C 4.723024 1.343215 4.000011 4.126661 4.357125 18 C 5.640497 2.402910 3.561379 5.045277 5.310722 19 C 5.841334 3.592409 2.339891 4.874625 5.120015 20 C 5.124045 4.060786 1.350449 3.804004 4.058705 21 C 2.868269 4.871796 3.226401 2.398683 3.203569 22 C 1.742228 5.013253 4.640091 2.912946 3.868753 23 C 1.714196 6.004415 7.031335 4.523095 5.440826 24 C 2.542474 6.113684 6.599126 4.952427 5.915334 25 C 3.988976 7.097592 7.631176 6.409296 7.373582 26 C 4.704853 8.064039 8.979225 7.375093 8.331317 27 C 6.080095 9.111201 10.010565 8.709547 9.670586 28 C 6.765937 9.304854 9.876298 9.180384 10.144118 29 C 6.299482 8.492184 8.674898 8.434117 9.383748 30 C 4.982982 7.359368 7.469329 7.048864 7.997741 31 C 8.196718 10.547166 11.126953 10.608470 11.571621 32 H 7.363216 6.708850 5.453303 4.593670 3.651289 33 H 7.417431 7.262111 2.767175 4.940257 4.603737 34 H 3.020730 2.591200 4.492904 2.425332 2.778138 35 H 6.284647 2.660846 4.490306 6.026048 6.335020 36 H 3.733007 5.617671 2.997750 3.325844 4.055209 37 H 2.445794 6.605372 8.070466 5.293636 6.157269 38 H 4.432118 8.173960 9.336186 7.230789 8.160578 39 H 6.776665 9.925331 11.031988 9.501239 10.452830 40 H 7.123159 8.895694 8.799681 9.049854 9.978336 41 H 4.920461 6.860442 6.531151 6.602169 7.519022 42 H 5.269983 6.508339 2.254660 3.352163 3.524780 43 H 4.697971 6.961975 3.828264 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173340 6.618577 6.149648 0.000000 10 N 15.666125 14.235515 13.682925 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805129 15.400699 12 C 1.323167 2.200120 1.340179 7.188398 14.596605 13 C 3.609618 2.432535 1.452941 4.917630 12.381953 14 C 4.478351 2.869643 2.437466 3.778631 11.382376 15 C 4.910968 3.726993 3.281246 3.577884 10.926540 16 C 5.526699 4.201877 4.193124 3.978198 11.036123 17 C 6.100645 5.144125 5.121241 4.764430 11.226489 18 C 6.362674 5.813253 5.490800 5.028996 11.068785 19 C 5.631272 5.336064 4.736709 4.990870 11.295090 20 C 4.745820 4.253242 3.528897 4.469117 11.370665 21 C 5.770392 4.327598 3.756789 2.409108 9.955507 22 C 7.078236 5.392278 5.045499 1.301669 8.877461 23 C 9.190057 7.256633 7.183270 2.307292 7.767106 24 C 9.293231 7.566117 7.257008 1.377055 6.865373 25 C 10.618419 8.979256 8.586957 2.459699 5.389592 26 C 11.799281 10.040433 9.745717 3.737187 4.831676 27 C 13.031526 11.342200 10.983329 4.876921 3.509229 28 C 13.201560 11.689189 11.194526 5.074810 2.595169 29 C 12.166219 10.800932 10.209817 4.230111 3.509801 30 C 10.840770 9.427497 8.869352 2.846616 4.832445 31 C 14.558935 13.095019 12.565349 6.476611 1.159956 32 H 2.151139 2.100235 3.131391 8.554780 16.146877 33 H 2.151106 3.228110 2.128626 7.335953 14.520235 34 H 5.849471 4.196333 4.458592 4.074361 11.136442 35 H 7.391641 6.893292 6.574811 5.479035 10.800914 36 H 6.017839 4.873645 4.030569 2.576303 9.735630 37 H 10.051806 8.035419 8.076325 3.350237 7.729763 38 H 11.846148 9.956003 9.789002 4.091122 5.632954 39 H 13.942802 12.180173 11.882096 5.839031 3.491947 40 H 12.479175 11.273901 10.588523 4.862957 3.493082 41 H 10.062338 8.801789 8.150177 2.480972 5.648330 42 H 3.934215 3.308021 2.069235 4.966937 12.171489 43 H 4.155962 2.792341 2.085205 5.149552 12.512115 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612655 1.517840 0.000000 15 C 4.645638 4.114305 2.695745 1.577389 0.000000 16 C 5.022731 5.027742 3.891037 2.589657 1.476470 17 C 5.728347 5.713257 4.984773 3.826577 2.448481 18 C 6.292917 5.846756 5.306314 4.376083 2.812364 19 C 5.791594 4.944930 4.520748 3.905634 2.442102 20 C 4.865335 3.896875 3.187935 2.689687 1.467322 21 C 5.470357 4.785870 2.599133 1.467167 1.586473 22 C 6.606361 6.171984 3.887749 2.619463 2.679732 23 C 8.505347 8.404684 6.089230 4.792604 4.887781 24 C 8.791698 8.375987 6.050794 4.834703 4.713020 25 C 10.189123 9.646972 7.336466 6.189840 5.937981 26 C 11.279893 10.865241 8.500216 7.333209 7.179256 27 C 12.569530 12.058004 9.711220 8.584655 8.344787 28 C 12.872742 12.166306 9.906949 8.852479 8.463082 29 C 11.938167 11.099433 8.935738 7.939745 7.447813 30 C 10.575015 9.796152 7.607007 6.570272 6.118713 31 C 14.267803 13.502754 11.269016 10.247558 9.817080 32 H 1.080241 3.137408 4.463141 4.870755 5.412249 33 H 3.151316 1.079551 2.875800 4.062006 4.425171 34 H 5.110747 5.455513 4.160093 2.758283 2.217626 35 H 7.344679 6.893865 6.352799 5.386287 3.812876 36 H 5.942257 4.881177 2.756779 2.175344 2.211878 37 H 9.280251 9.329167 7.031021 5.733448 5.866069 38 H 11.216774 10.978716 8.584408 7.387135 7.378666 39 H 13.423793 12.994108 10.615881 9.476083 9.294654 40 H 12.359268 11.379033 9.330800 8.420107 7.826533 41 H 9.895972 8.990359 6.913102 5.949666 5.389060 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904367 3.175885 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741352 4.074380 3.659010 2.644538 22 C 3.098131 4.146478 4.665078 4.599598 3.857581 23 C 4.748972 5.607973 6.340021 6.639635 6.124038 24 C 4.809387 5.543623 5.970772 6.148821 5.719932 25 C 6.040901 6.588693 6.823530 7.025060 6.759288 26 C 7.158618 7.707394 8.051512 8.348664 8.088129 27 C 8.344262 8.780533 8.990142 9.289444 9.131958 28 C 8.571383 8.888083 8.870696 9.091429 9.043082 29 C 7.672934 7.947760 7.781593 7.900358 7.884169 30 C 6.366435 6.747071 6.681412 6.777155 6.654618 31 C 9.926272 10.165940 10.062994 10.287601 10.314551 32 H 5.547568 6.175068 6.865738 6.523157 5.705489 33 H 5.512924 6.113389 6.001601 4.919214 3.920743 34 H 1.082050 2.112246 3.396711 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395215 4.393313 3.715562 2.709084 37 H 5.579848 6.384209 7.203231 7.608195 7.135643 38 H 7.262658 7.902429 8.425988 8.776107 8.434438 39 H 9.230056 9.676646 9.957076 10.306631 10.140545 40 H 8.130006 8.300007 7.946884 7.990473 8.071996 41 H 5.773590 6.113604 5.893063 5.864520 5.763466 42 H 4.309151 5.251118 5.278715 4.281635 2.975031 43 H 4.676244 5.872685 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539546 1.475933 0.000000 26 C 6.093778 4.721069 3.028389 2.508343 1.400615 27 C 7.279651 5.973839 4.409632 3.779561 2.421903 28 C 7.451671 6.309443 5.209106 4.270227 2.794423 29 C 6.492892 5.521992 4.950442 3.765428 2.422063 30 C 5.133222 4.137157 3.768403 2.486316 1.400062 31 C 8.829855 7.727398 6.620191 5.705425 4.229637 32 H 6.295442 7.319360 9.048538 9.453885 10.879160 33 H 5.003013 6.456215 8.792539 8.603235 9.779525 34 H 2.953475 3.063023 4.299722 4.663278 5.987331 35 H 4.923419 5.325351 6.754669 6.300152 6.963804 36 H 1.085130 2.130258 4.480272 3.914137 4.953282 37 H 4.931803 3.482817 1.080098 2.211372 2.943406 38 H 6.288234 4.840311 2.737438 2.738095 2.162747 39 H 8.220317 6.865118 5.070725 4.653150 3.404464 40 H 6.953971 6.157775 5.889760 4.632822 3.404749 41 H 4.484976 3.744571 4.035307 2.679169 2.147681 42 H 2.758853 4.154234 6.485942 6.219244 7.373029 43 H 3.082917 4.120041 6.095582 6.159894 7.451877 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912827 13.227963 13.598329 12.712974 11.340633 33 H 11.050876 12.175498 12.169788 11.034520 9.786411 34 H 6.960535 8.219189 8.620528 7.867046 6.541861 35 H 8.145438 8.963256 8.751223 7.671423 6.704202 36 H 6.255142 7.325407 7.327919 6.258921 4.971247 37 H 2.922558 4.252530 5.282341 5.303568 4.304198 38 H 1.084259 2.131102 3.384619 3.872562 3.402079 39 H 2.146660 1.083920 2.157534 3.407889 3.872079 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613461 9.736076 9.783924 8.717570 7.449465 43 H 8.518498 9.747292 10.032409 9.151118 7.833170 31 32 33 34 35 31 C 0.000000 32 H 15.005789 0.000000 33 H 13.458544 4.166984 0.000000 34 H 10.006930 5.504091 6.080882 0.000000 35 H 9.853080 7.879704 6.995918 4.191210 0.000000 36 H 8.646057 6.865142 4.864159 3.963005 5.178561 37 H 6.621959 9.745311 9.770886 5.004837 7.558343 38 H 4.582937 11.781737 11.257345 6.905185 8.589711 39 H 2.675689 14.045562 13.147770 9.024559 9.917519 40 H 2.676309 13.174783 11.220747 8.448140 7.758503 41 H 4.595884 10.705677 8.914637 6.104795 5.946111 42 H 11.092792 5.195701 2.573314 4.785296 6.272448 43 H 11.397396 4.810912 3.530612 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591456 2.279724 0.000000 39 H 8.314136 4.705906 2.453792 0.000000 40 H 6.590769 6.321159 4.956572 4.303199 0.000000 41 H 4.194879 4.776294 4.296273 4.955355 2.475330 42 H 2.491769 7.491309 8.824381 10.690170 8.997840 43 H 3.227706 6.971432 8.519108 10.597555 9.609880 41 42 43 41 H 0.000000 42 H 6.657832 0.000000 43 H 7.235731 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258687 0.0643702 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8805110020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8463627869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000010 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3229 1109. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001175 -0.000000246 -0.000000184 2 9 -0.000000268 -0.000001701 0.000000022 3 9 -0.000000958 0.000001253 0.000000076 4 8 0.000001064 0.000000768 0.000000040 5 1 0.000001281 0.000000668 -0.000000281 6 7 -0.000000001 0.000001953 0.000000114 7 7 0.000000908 0.000001277 -0.000000219 8 7 0.000000354 0.000001899 0.000000127 9 7 0.000000056 -0.000000224 -0.000000069 10 7 -0.000000962 -0.000001978 0.000000112 11 6 0.000000684 0.000001660 -0.000000101 12 6 -0.000000294 0.000002163 -0.000000156 13 6 0.000000084 0.000001613 0.000000077 14 6 0.000000304 0.000001035 -0.000000117 15 6 -0.000000286 0.000000047 0.000000030 16 6 0.000000017 -0.000000480 0.000000036 17 6 -0.000000411 -0.000000869 0.000000011 18 6 -0.000001197 -0.000000861 0.000000173 19 6 -0.000001698 -0.000000252 0.000000134 20 6 -0.000001268 0.000000539 0.000000092 21 6 0.000000019 0.000000436 0.000000139 22 6 0.000000548 0.000000142 -0.000000003 23 6 0.000001278 -0.000000711 -0.000000154 24 6 0.000000488 -0.000000511 -0.000000007 25 6 0.000000180 -0.000000852 -0.000000002 26 6 0.000000624 -0.000001163 -0.000000074 27 6 0.000000358 -0.000001282 -0.000000029 28 6 -0.000000432 -0.000001446 0.000000111 29 6 -0.000000928 -0.000001222 0.000000258 30 6 -0.000000568 -0.000000880 0.000000055 31 6 -0.000000708 -0.000001737 -0.000000043 32 1 0.000001072 0.000001440 -0.000000120 33 1 -0.000000756 0.000002421 0.000000049 34 1 0.000000592 -0.000000627 -0.000000078 35 1 -0.000001576 -0.000001346 0.000000174 36 1 -0.000000414 0.000000959 0.000000007 37 1 0.000001622 -0.000001091 -0.000000122 38 1 0.000001210 -0.000001323 -0.000000135 39 1 0.000000677 -0.000001778 -0.000000058 40 1 -0.000001437 -0.000001039 0.000000159 41 1 -0.000000885 -0.000000531 0.000000054 42 1 -0.000000303 0.000001906 -0.000000008 43 1 0.000000757 0.000001969 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000092 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 37 DE= 8.19D-12 DEPred=-3.30D-12 R=-2.48D+00 Trust test=-2.48D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00169 0.00398 0.00973 0.01079 Eigenvalues --- 0.01186 0.01484 0.01585 0.01606 0.01805 Eigenvalues --- 0.01851 0.01892 0.01998 0.02088 0.02094 Eigenvalues --- 0.02110 0.02148 0.02151 0.02172 0.02192 Eigenvalues --- 0.02206 0.02212 0.02219 0.02289 0.02369 Eigenvalues --- 0.02457 0.02491 0.02572 0.02609 0.02650 Eigenvalues --- 0.02866 0.03456 0.04700 0.05113 0.05620 Eigenvalues --- 0.05774 0.06091 0.06669 0.07029 0.07535 Eigenvalues --- 0.07696 0.08343 0.09054 0.09853 0.12309 Eigenvalues --- 0.13126 0.15089 0.15785 0.15917 0.15965 Eigenvalues --- 0.15994 0.16001 0.16009 0.16020 0.16118 Eigenvalues --- 0.16585 0.17665 0.18350 0.19983 0.21039 Eigenvalues --- 0.21999 0.22491 0.22865 0.22950 0.23811 Eigenvalues --- 0.23948 0.24260 0.24508 0.24868 0.24988 Eigenvalues --- 0.25034 0.25153 0.25933 0.26396 0.27413 Eigenvalues --- 0.28855 0.30032 0.30718 0.31199 0.31659 Eigenvalues --- 0.32476 0.33196 0.34376 0.34816 0.34993 Eigenvalues --- 0.35077 0.35160 0.35245 0.35351 0.35412 Eigenvalues --- 0.35443 0.35479 0.35593 0.35716 0.35815 Eigenvalues --- 0.35963 0.36001 0.36292 0.39915 0.40765 Eigenvalues --- 0.42063 0.42560 0.44380 0.45801 0.46560 Eigenvalues --- 0.46674 0.47836 0.48491 0.48963 0.49791 Eigenvalues --- 0.50642 0.51303 0.52211 0.52843 0.53837 Eigenvalues --- 0.55978 0.56600 0.57448 0.58014 0.61210 Eigenvalues --- 0.64393 0.66540 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.73633235D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04953 0.95047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 0.00000 2.53257 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.403339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727217 5.241084 7.313616 2 9 0 -1.081348 8.017173 3.886904 3 9 0 3.942473 9.708327 4.066169 4 8 0 3.113860 5.632729 4.849605 5 1 0 3.282119 5.418396 3.910315 6 7 0 5.206223 7.486944 0.927395 7 7 0 4.349413 6.049161 2.434142 8 7 0 4.957283 7.084194 3.061985 9 7 0 2.067191 7.504668 8.473891 10 7 0 -0.540605 9.411107 15.373810 11 6 0 4.522808 6.339681 1.157280 12 6 0 5.457070 7.928634 2.149180 13 6 0 4.960868 7.154008 4.513242 14 6 0 3.562655 6.916474 5.053998 15 6 0 2.450285 8.030528 4.955654 16 6 0 1.092431 7.559631 4.617345 17 6 0 0.153127 8.435577 4.211303 18 6 0 0.395707 9.854153 4.353582 19 6 0 1.685421 10.264666 4.333180 20 6 0 2.693489 9.394609 4.472780 21 6 0 3.119555 7.537859 6.307043 22 6 0 2.338268 6.871691 7.369264 23 6 0 1.066926 5.465427 8.879551 24 6 0 1.346010 6.720199 9.346121 25 6 0 0.942466 7.281828 10.650001 26 6 0 0.409348 6.470498 11.659581 27 6 0 0.024175 7.012974 12.874877 28 6 0 0.174517 8.386490 13.099242 29 6 0 0.712652 9.206923 12.101753 30 6 0 1.092216 8.653157 10.889178 31 6 0 -0.220883 8.953117 14.357189 32 1 0 4.143328 5.700713 0.373292 33 1 0 5.982878 8.833419 2.414361 34 1 0 0.856107 6.508090 4.713491 35 1 0 -0.443155 10.491903 4.627526 36 1 0 3.765463 8.310107 6.711942 37 1 0 0.508860 4.673438 9.356970 38 1 0 0.301255 5.402488 11.506975 39 1 0 -0.386303 6.377560 13.651175 40 1 0 0.829746 10.270163 12.277719 41 1 0 1.509322 9.282315 10.112172 42 1 0 5.360765 8.120022 4.807263 43 1 0 5.603795 6.363875 4.908939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228486 0.000000 3 F 5.950591 5.303859 0.000000 4 O 2.854386 4.920584 4.232123 0.000000 5 H 3.745881 5.078783 4.343255 0.978016 0.000000 6 N 7.611254 6.969461 4.047654 4.816619 4.108390 7 N 5.598050 5.956237 4.027233 2.744898 1.927710 8 N 5.648607 6.165713 2.987356 2.949669 2.510124 9 N 2.566249 5.587165 5.272647 4.211309 5.162829 10 N 9.354081 11.583802 12.167543 11.763935 12.726614 11 C 6.850017 6.455339 4.488452 4.014745 3.157099 12 C 6.914198 6.765977 3.022607 4.249013 3.759429 13 C 4.685922 6.135611 2.785955 2.416374 2.488788 14 C 3.358815 4.913290 2.985718 1.375207 1.905505 15 C 3.723414 3.689829 2.415123 2.490185 2.933925 16 C 3.612269 2.338420 3.611568 2.802333 3.143169 17 C 4.723017 1.343215 4.000012 4.126661 4.357128 18 C 5.640489 2.402910 3.561379 5.045277 5.310725 19 C 5.841329 3.592409 2.339891 4.874626 5.120019 20 C 5.124041 4.060786 1.350449 3.804004 4.058709 21 C 2.868269 4.871797 3.226398 2.398683 3.203569 22 C 1.742228 5.013256 4.640088 2.912946 3.868753 23 C 1.714196 6.004416 7.031331 4.523096 5.440828 24 C 2.542474 6.113694 6.599123 4.952428 5.915336 25 C 3.988977 7.097608 7.631172 6.409296 7.373583 26 C 4.704853 8.064049 8.979221 7.375094 8.331318 27 C 6.080096 9.111216 10.010561 8.709548 9.670587 28 C 6.765938 9.304878 9.876293 9.180384 10.144119 29 C 6.299482 8.492214 8.674893 8.434116 9.383750 30 C 4.982982 7.359396 7.469324 7.048863 7.997743 31 C 8.196718 10.547192 11.126948 10.608470 11.571623 32 H 7.363216 6.708852 5.453315 4.593670 3.651289 33 H 7.417427 7.262089 2.767162 4.940252 4.603733 34 H 3.020726 2.591199 4.492905 2.425331 2.778139 35 H 6.284639 2.660846 4.490306 6.026047 6.335024 36 H 3.733009 5.617671 2.997744 3.325844 4.055210 37 H 2.445794 6.605372 8.070463 5.293638 6.157270 38 H 4.432118 8.173962 9.336183 7.230791 8.160579 39 H 6.776666 9.925342 11.031984 9.501240 10.452831 40 H 7.123159 8.895730 8.799675 9.049853 9.978338 41 H 4.920461 6.860475 6.531146 6.602169 7.519023 42 H 5.269986 6.508338 2.254659 3.352163 3.524779 43 H 4.697977 6.961975 3.828264 2.595741 2.698399 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173336 6.618580 6.149647 0.000000 10 N 15.666121 14.235518 13.682922 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400700 12 C 1.323167 2.200120 1.340179 7.188393 14.596599 13 C 3.609618 2.432534 1.452940 4.917628 12.381948 14 C 4.478348 2.869646 2.437465 3.778631 11.382375 15 C 4.910962 3.727000 3.281246 3.577888 10.926546 16 C 5.526689 4.201883 4.193121 3.978206 11.036137 17 C 6.100634 5.144132 5.121239 4.764440 11.226509 18 C 6.362665 5.813261 5.490800 5.029004 11.068803 19 C 5.631266 5.336074 4.736710 4.990874 11.295100 20 C 4.745816 4.253252 3.528899 4.469118 11.370669 21 C 5.770389 4.327602 3.756789 2.409108 9.955506 22 C 7.078233 5.392281 5.045499 1.301669 8.877461 23 C 9.190054 7.256636 7.183270 2.307292 7.767107 24 C 9.293227 7.566120 7.257007 1.377055 6.865373 25 C 10.618416 8.979259 8.586956 2.459699 5.389592 26 C 11.799278 10.040436 9.745717 3.737188 4.831676 27 C 13.031523 11.342203 10.983328 4.876921 3.509229 28 C 13.201556 11.689192 11.194524 5.074810 2.595169 29 C 12.166215 10.800935 10.209814 4.230110 3.509801 30 C 10.840767 9.427500 8.869349 2.846615 4.832445 31 C 14.558932 13.095022 12.565346 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146882 33 H 2.151106 3.228110 2.128626 7.335945 14.520223 34 H 5.849460 4.196336 4.458589 4.074371 11.136459 35 H 7.391631 6.893301 6.574810 5.479045 10.800938 36 H 6.017837 4.873648 4.030569 2.576300 9.735625 37 H 10.051803 8.035421 8.076326 3.350236 7.729764 38 H 11.846146 9.956006 9.789004 4.091123 5.632954 39 H 13.942799 12.180176 11.882096 5.839031 3.491947 40 H 12.479170 11.273904 10.588518 4.862956 3.493082 41 H 10.062333 8.801792 8.150173 2.480970 5.648330 42 H 3.934215 3.308021 2.069235 4.966935 12.171483 43 H 4.155964 2.792336 2.085204 5.149549 12.512106 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612651 1.517840 0.000000 15 C 4.645639 4.114297 2.695745 1.577389 0.000000 16 C 5.022730 5.027731 3.891036 2.589657 1.476470 17 C 5.728346 5.713244 4.984772 3.826577 2.448481 18 C 6.292919 5.846744 5.306314 4.376083 2.812364 19 C 5.791599 4.944920 4.520748 3.905634 2.442103 20 C 4.865340 3.896868 3.187936 2.689687 1.467322 21 C 5.470358 4.785866 2.599134 1.467167 1.586474 22 C 6.606361 6.171980 3.887749 2.619463 2.679733 23 C 8.505347 8.404681 6.089232 4.792605 4.887780 24 C 8.791698 8.375983 6.050793 4.834703 4.713023 25 C 10.189124 9.646967 7.336463 6.189840 5.937984 26 C 11.279893 10.865237 8.500216 7.333209 7.179258 27 C 12.569531 12.058000 9.711218 8.584655 8.344790 28 C 12.872744 12.166300 9.906945 8.852478 8.463088 29 C 11.938169 11.099425 8.935731 7.939743 7.447819 30 C 10.575017 9.796145 7.607001 6.570271 6.118719 31 C 14.267805 13.502748 11.269011 10.247557 9.817085 32 H 1.080241 3.137408 4.463141 4.870756 5.412252 33 H 3.151316 1.079551 2.875801 4.062000 4.425157 34 H 5.110743 5.455502 4.160092 2.758283 2.217626 35 H 7.344681 6.893852 6.352799 5.386287 3.812876 36 H 5.942258 4.881173 2.756780 2.175344 2.211878 37 H 9.280251 9.329165 7.031023 5.733449 5.866068 38 H 11.216774 10.978714 8.584410 7.387137 7.378667 39 H 13.423794 12.994104 10.615881 9.476083 9.294656 40 H 12.359270 11.379024 9.330792 8.420104 7.826541 41 H 9.895973 8.990351 6.913094 5.949664 5.389068 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904365 3.175889 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338914 0.000000 21 C 2.639088 3.741353 4.074381 3.659010 2.644537 22 C 3.098133 4.146481 4.665079 4.599598 3.857580 23 C 4.748973 5.607973 6.340019 6.639633 6.124036 24 C 4.809394 5.543631 5.970777 6.148823 5.719932 25 C 6.040911 6.588705 6.823539 7.025065 6.759289 26 C 7.158624 7.707401 8.051517 8.348666 8.088129 27 C 8.344270 8.780544 8.990150 9.289447 9.131958 28 C 8.571396 8.888100 8.870711 9.091437 9.043084 29 C 7.672951 7.947783 7.781614 7.900370 7.884173 30 C 6.366451 6.747092 6.681432 6.777165 6.654622 31 C 9.926286 10.165960 10.063011 10.287610 10.314554 32 H 5.547570 6.175072 6.865744 6.523166 5.705497 33 H 5.512907 6.113369 6.001580 4.919194 3.920727 34 H 1.082050 2.112246 3.396710 3.865782 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395214 4.393313 3.715560 2.709081 37 H 5.579848 6.384209 7.203228 7.608192 7.135640 38 H 7.262660 7.902430 8.425987 8.776106 8.434436 39 H 9.230062 9.676653 9.957082 10.306633 10.140545 40 H 8.130025 8.300035 7.946911 7.990489 8.072001 41 H 5.773609 6.113631 5.893088 5.864535 5.763472 42 H 4.309150 5.251118 5.278716 4.281636 2.975031 43 H 4.676244 5.872685 6.294016 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093778 4.721070 3.028389 2.508343 1.400615 27 C 7.279651 5.973839 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209106 4.270227 2.794424 29 C 6.492890 5.521991 4.950443 3.765428 2.422063 30 C 5.133220 4.137156 3.768403 2.486315 1.400062 31 C 8.829854 7.727398 6.620192 5.705425 4.229637 32 H 6.295444 7.319362 9.048539 9.453888 10.879163 33 H 5.003006 6.456209 8.792534 8.603228 9.779517 34 H 2.953477 3.063027 4.299726 4.663287 5.987343 35 H 4.923419 5.325352 6.754667 6.300159 6.963816 36 H 1.085130 2.130258 4.480272 3.914136 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288236 4.840312 2.737438 2.738095 2.162747 39 H 8.220317 6.865119 5.070725 4.653150 3.404464 40 H 6.953968 6.157774 5.889761 4.632822 3.404749 41 H 4.484973 3.744570 4.035307 2.679169 2.147681 42 H 2.758854 4.154235 6.485943 6.219243 7.373026 43 H 3.082917 4.120042 6.095585 6.159893 7.451873 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912829 13.227966 13.598333 12.712980 11.340638 33 H 11.050870 12.175490 12.169778 11.034508 9.786398 34 H 6.960543 8.219199 8.620543 7.867064 6.541878 35 H 8.145444 8.963266 8.751243 7.671450 6.704226 36 H 6.255141 7.325405 7.327914 6.258914 4.971241 37 H 2.922558 4.252531 5.282342 5.303569 4.304199 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613461 9.736074 9.783919 8.717562 7.449458 43 H 8.518498 9.747290 10.032402 9.151108 7.833161 31 32 33 34 35 31 C 0.000000 32 H 15.005793 0.000000 33 H 13.458533 4.166984 0.000000 34 H 10.006946 5.504090 6.080866 0.000000 35 H 9.853102 7.879710 6.995896 4.191210 0.000000 36 H 8.646052 6.865144 4.864153 3.963006 5.178561 37 H 6.621961 9.745312 9.770881 5.004839 7.558340 38 H 4.582937 11.781738 11.257342 6.905189 8.589709 39 H 2.675689 14.045564 13.147765 9.024567 9.917525 40 H 2.676309 13.174789 11.220732 8.448161 7.758537 41 H 4.595884 10.705683 8.914623 6.104815 5.946143 42 H 11.092787 5.195701 2.573314 4.785296 6.272448 43 H 11.397389 4.810909 3.530619 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591458 2.279723 0.000000 39 H 8.314136 4.705906 2.453792 0.000000 40 H 6.590761 6.321160 4.956572 4.303199 0.000000 41 H 4.194869 4.776296 4.296273 4.955355 2.475330 42 H 2.491771 7.491311 8.824384 10.690170 8.997830 43 H 3.227708 6.971435 8.519112 10.597554 9.609867 41 42 43 41 H 0.000000 42 H 6.657822 0.000000 43 H 7.235719 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258683 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8803247863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8461765751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2459. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2459. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2313 1577. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001338 -0.000000304 -0.000000086 2 9 -0.000000261 -0.000001659 0.000000057 3 9 -0.000001134 0.000001158 0.000000041 4 8 0.000001091 0.000000731 -0.000000075 5 1 0.000001221 0.000000755 -0.000000155 6 7 0.000000121 0.000001965 -0.000000004 7 7 0.000000683 0.000001561 -0.000000139 8 7 0.000000302 0.000001799 -0.000000050 9 7 -0.000000025 -0.000000142 -0.000000051 10 7 -0.000000986 -0.000001982 0.000000056 11 6 0.000000601 0.000001583 -0.000000062 12 6 -0.000000122 0.000002070 0.000000055 13 6 0.000000193 0.000001695 0.000000010 14 6 0.000000309 0.000000780 -0.000000117 15 6 -0.000000190 0.000000274 0.000000122 16 6 -0.000000006 -0.000000491 0.000000009 17 6 -0.000000466 -0.000001025 0.000000023 18 6 -0.000001203 -0.000000738 0.000000168 19 6 -0.000001634 -0.000000288 0.000000133 20 6 -0.000001108 0.000000519 0.000000036 21 6 0.000000030 0.000000558 -0.000000013 22 6 0.000000435 0.000000125 -0.000000021 23 6 0.000001228 -0.000000706 -0.000000100 24 6 0.000000501 -0.000000588 -0.000000023 25 6 0.000000192 -0.000000881 0.000000000 26 6 0.000000689 -0.000001215 -0.000000066 27 6 0.000000375 -0.000001531 -0.000000034 28 6 -0.000000413 -0.000001467 0.000000009 29 6 -0.000000911 -0.000001065 0.000000060 30 6 -0.000000601 -0.000000840 0.000000043 31 6 -0.000000771 -0.000001646 0.000000198 32 1 0.000001010 0.000001467 -0.000000120 33 1 -0.000000671 0.000002354 0.000000041 34 1 0.000000593 -0.000000627 -0.000000050 35 1 -0.000001617 -0.000001350 0.000000180 36 1 -0.000000386 0.000000910 0.000000033 37 1 0.000001651 -0.000001066 -0.000000135 38 1 0.000001273 -0.000001292 -0.000000091 39 1 0.000000722 -0.000001787 -0.000000031 40 1 -0.000001509 -0.000001012 0.000000140 41 1 -0.000000949 -0.000000525 0.000000080 42 1 -0.000000308 0.000001898 0.000000005 43 1 0.000000714 0.000002022 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000073 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 38 DE= -9.09D-12 DEPred=-2.40D-11 R= 3.78D-01 Trust test= 3.78D-01 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00220 0.00232 0.00824 0.01072 Eigenvalues --- 0.01191 0.01448 0.01521 0.01590 0.01801 Eigenvalues --- 0.01846 0.01894 0.01939 0.02052 0.02086 Eigenvalues --- 0.02100 0.02129 0.02151 0.02159 0.02188 Eigenvalues --- 0.02205 0.02212 0.02221 0.02275 0.02373 Eigenvalues --- 0.02453 0.02476 0.02537 0.02600 0.02645 Eigenvalues --- 0.02809 0.03438 0.04079 0.05109 0.05621 Eigenvalues --- 0.05702 0.06061 0.06637 0.07069 0.07349 Eigenvalues --- 0.07559 0.08257 0.09049 0.09918 0.12212 Eigenvalues --- 0.13079 0.14515 0.15695 0.15885 0.15958 Eigenvalues --- 0.15977 0.16001 0.16007 0.16015 0.16097 Eigenvalues --- 0.16556 0.17610 0.18339 0.19770 0.21019 Eigenvalues --- 0.21943 0.22254 0.22700 0.22943 0.23718 Eigenvalues --- 0.23942 0.24213 0.24380 0.24815 0.24964 Eigenvalues --- 0.24989 0.25049 0.25923 0.26567 0.26994 Eigenvalues --- 0.28855 0.29604 0.30547 0.30908 0.31662 Eigenvalues --- 0.32306 0.33187 0.34299 0.34815 0.34986 Eigenvalues --- 0.35046 0.35143 0.35200 0.35335 0.35379 Eigenvalues --- 0.35427 0.35448 0.35579 0.35678 0.35764 Eigenvalues --- 0.35963 0.35983 0.36265 0.40009 0.40568 Eigenvalues --- 0.42003 0.42553 0.43685 0.45790 0.46300 Eigenvalues --- 0.46644 0.47814 0.48430 0.48542 0.49662 Eigenvalues --- 0.50241 0.51302 0.52161 0.52292 0.53701 Eigenvalues --- 0.55029 0.56616 0.57384 0.57947 0.61482 Eigenvalues --- 0.64443 0.66448 1.28211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.38418144D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50989 0.49011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 -0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 -0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 -0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 -0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 -0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 0.00000 1.90538 A18 1.96268 0.00000 -0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 -0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 0.00000 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0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 0.00000 0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 0.00000 0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.204628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727218 5.241084 7.313616 2 9 0 -1.081356 8.017171 3.886919 3 9 0 3.942463 9.708324 4.066150 4 8 0 3.113861 5.632728 4.849603 5 1 0 3.282117 5.418397 3.910312 6 7 0 5.206241 7.486940 0.927395 7 7 0 4.349407 6.049168 2.434139 8 7 0 4.957286 7.084195 3.061983 9 7 0 2.067191 7.504668 8.473889 10 7 0 -0.540607 9.411110 15.373807 11 6 0 4.522812 6.339685 1.157277 12 6 0 5.457087 7.928629 2.149180 13 6 0 4.960867 7.154010 4.513241 14 6 0 3.562654 6.916475 5.053996 15 6 0 2.450283 8.030526 4.955651 16 6 0 1.092428 7.559628 4.617345 17 6 0 0.153120 8.435575 4.211313 18 6 0 0.395700 9.854151 4.353599 19 6 0 1.685414 10.264663 4.333187 20 6 0 2.693484 9.394607 4.472776 21 6 0 3.119553 7.537859 6.307041 22 6 0 2.338268 6.871691 7.369263 23 6 0 1.066927 5.465426 8.879551 24 6 0 1.346011 6.720199 9.346120 25 6 0 0.942467 7.281829 10.650000 26 6 0 0.409345 6.470500 11.659578 27 6 0 0.024171 7.012976 12.874874 28 6 0 0.174516 8.386492 13.099240 29 6 0 0.712656 9.206923 12.101752 30 6 0 1.092221 8.653157 10.889178 31 6 0 -0.220884 8.953120 14.357186 32 1 0 4.143330 5.700720 0.373288 33 1 0 5.982903 8.833409 2.414363 34 1 0 0.856106 6.508086 4.713488 35 1 0 -0.443159 10.491898 4.627554 36 1 0 3.765461 8.310108 6.711939 37 1 0 0.508863 4.673437 9.356970 38 1 0 0.301248 5.402490 11.506972 39 1 0 -0.386310 6.377563 13.651171 40 1 0 0.829753 10.270163 12.277718 41 1 0 1.509330 9.282314 10.112172 42 1 0 5.360762 8.120025 4.807262 43 1 0 5.603795 6.363879 4.908940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228480 0.000000 3 F 5.950595 5.303856 0.000000 4 O 2.854387 4.920587 4.232123 0.000000 5 H 3.745881 5.078786 4.343250 0.978016 0.000000 6 N 7.611260 6.969491 4.047649 4.816624 4.108396 7 N 5.598051 5.956240 4.027219 2.744898 1.927710 8 N 5.648608 6.165724 2.987351 2.949670 2.510127 9 N 2.566248 5.587155 5.272657 4.211309 5.162829 10 N 9.354081 11.583785 12.167554 11.763936 12.726614 11 C 6.850020 6.455355 4.488439 4.014748 3.157103 12 C 6.914204 6.766004 3.022610 4.249018 3.759434 13 C 4.685922 6.135616 2.785957 2.416375 2.488790 14 C 3.358816 4.913291 2.985719 1.375207 1.905505 15 C 3.723413 3.689830 2.415124 2.490184 2.933922 16 C 3.612268 2.338420 3.611567 2.802334 3.143167 17 C 4.723012 1.343215 4.000010 4.126663 4.357130 18 C 5.640481 2.402911 3.561379 5.045278 5.310727 19 C 5.841323 3.592407 2.339892 4.874625 5.120017 20 C 5.124041 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871794 3.226406 2.398683 3.203569 22 C 1.742228 5.013250 4.640096 2.912946 3.868753 23 C 1.714196 6.004407 7.031338 4.523097 5.440828 24 C 2.542474 6.113683 6.599132 4.952428 5.915336 25 C 3.988976 7.097595 7.631182 6.409297 7.373583 26 C 4.704853 8.064033 8.979231 7.375095 8.331319 27 C 6.080096 9.111198 10.010571 8.709549 9.670588 28 C 6.765938 9.304863 9.876303 9.180385 10.144119 29 C 6.299482 8.492201 8.674904 8.434117 9.383750 30 C 4.982982 7.359385 7.469335 7.048864 7.997742 31 C 8.196718 10.547175 11.126959 10.608471 11.571623 32 H 7.363220 6.708866 5.453299 4.593672 3.651292 33 H 7.417434 7.262123 2.767178 4.940258 4.603739 34 H 3.020728 2.591200 4.492902 2.425332 2.778136 35 H 6.284626 2.660848 4.490306 6.026046 6.335024 36 H 3.733009 5.617668 2.997756 3.325844 4.055210 37 H 2.445794 6.605362 8.070469 5.293638 6.157271 38 H 4.432119 8.173944 9.336192 7.230792 8.160580 39 H 6.776666 9.925323 11.031994 9.501241 10.452832 40 H 7.123159 8.895720 8.799686 9.049853 9.978337 41 H 4.920461 6.860468 6.531157 6.602169 7.519023 42 H 5.269986 6.508341 2.254665 3.352163 3.524780 43 H 4.697976 6.961979 3.828268 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173342 6.618578 6.149648 0.000000 10 N 15.666126 14.235516 13.682922 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400701 12 C 1.323167 2.200120 1.340179 7.188399 14.596604 13 C 3.609618 2.432535 1.452941 4.917627 12.381947 14 C 4.478352 2.869643 2.437466 3.778631 11.382376 15 C 4.910971 3.726993 3.281247 3.577888 10.926546 16 C 5.526705 4.201880 4.193126 3.978205 11.036134 17 C 6.100660 5.144133 5.121248 4.764432 11.226496 18 C 6.362693 5.813262 5.490809 5.028990 11.068783 19 C 5.631286 5.336070 4.736716 4.990865 11.295088 20 C 4.745826 4.253244 3.528900 4.469119 11.370669 21 C 5.770394 4.327599 3.756790 2.409108 9.955506 22 C 7.078238 5.392279 5.045500 1.301669 8.877461 23 C 9.190061 7.256636 7.183272 2.307292 7.767107 24 C 9.293234 7.566119 7.257008 1.377055 6.865373 25 C 10.618422 8.979258 8.586956 2.459699 5.389592 26 C 11.799285 10.040436 9.745718 3.737188 4.831676 27 C 13.031529 11.342202 10.983329 4.876921 3.509229 28 C 13.201562 11.689190 11.194524 5.074810 2.595169 29 C 12.166220 10.800932 10.209813 4.230110 3.509801 30 C 10.840772 9.427497 8.869348 2.846614 4.832445 31 C 14.558937 13.095020 12.565346 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146883 33 H 2.151106 3.228110 2.128626 7.335953 14.520231 34 H 5.849472 4.196330 4.458592 4.074373 11.136461 35 H 7.391662 6.893302 6.574820 5.479023 10.800905 36 H 6.017840 4.873645 4.030569 2.576300 9.735624 37 H 10.051810 8.035422 8.076328 3.350237 7.729765 38 H 11.846152 9.956007 9.789006 4.091124 5.632954 39 H 13.942806 12.180176 11.882098 5.839031 3.491947 40 H 12.479175 11.273900 10.588517 4.862955 3.493083 41 H 10.062338 8.801788 8.150171 2.480969 5.648330 42 H 3.934214 3.308021 2.069235 4.966933 12.171480 43 H 4.155961 2.792342 2.085205 5.149547 12.512104 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612656 1.517840 0.000000 15 C 4.645640 4.114308 2.695744 1.577387 0.000000 16 C 5.022735 5.027747 3.891038 2.589657 1.476471 17 C 5.728359 5.713269 4.984776 3.826578 2.448481 18 C 6.292933 5.846771 5.306316 4.376082 2.812363 19 C 5.791605 4.944942 4.520749 3.905632 2.442101 20 C 4.865339 3.896881 3.187936 2.689686 1.467322 21 C 5.470359 4.785872 2.599133 1.467167 1.586473 22 C 6.606363 6.171986 3.887748 2.619464 2.679733 23 C 8.505350 8.404687 6.089231 4.792605 4.887780 24 C 8.791701 8.375989 6.050792 4.834704 4.713023 25 C 10.189126 9.646972 7.336462 6.189841 5.937985 26 C 11.279896 10.865243 8.500216 7.333211 7.179258 27 C 12.569534 12.058006 9.711218 8.584656 8.344790 28 C 12.872745 12.166305 9.906943 8.852479 8.463088 29 C 11.938170 11.099430 8.935729 7.939743 7.447820 30 C 10.575018 9.796150 7.606998 6.570271 6.118720 31 C 14.267806 13.502753 11.269010 10.247558 9.817085 32 H 1.080241 3.137408 4.463141 4.870756 5.412250 33 H 3.151316 1.079551 2.875800 4.062007 4.425175 34 H 5.110746 5.455514 4.160093 2.758283 2.217626 35 H 7.344697 6.893880 6.352799 5.386283 3.812875 36 H 5.942257 4.881177 2.756779 2.175344 2.211878 37 H 9.280255 9.329170 7.031023 5.733449 5.866068 38 H 11.216778 10.978721 8.584412 7.387139 7.378667 39 H 13.423797 12.994110 10.615881 9.476085 9.294655 40 H 12.359270 11.379028 9.330788 8.420104 7.826542 41 H 9.895974 8.990355 6.913090 5.949663 5.389070 42 H 4.146584 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175884 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741349 4.074374 3.659005 2.644537 22 C 3.098132 4.146474 4.665069 4.599591 3.857580 23 C 4.748971 5.607965 6.340007 6.639625 6.124036 24 C 4.809392 5.543622 5.970763 6.148814 5.719933 25 C 6.040909 6.588694 6.823523 7.025055 6.759290 26 C 7.158621 7.707388 8.051498 8.348655 8.088129 27 C 8.344266 8.780530 8.990130 9.289435 9.131958 28 C 8.571394 8.888088 8.870692 9.091425 9.043084 29 C 7.672950 7.947773 7.781597 7.900359 7.884174 30 C 6.366450 6.747083 6.681416 6.777156 6.654623 31 C 9.926283 10.165947 10.062991 10.287598 10.314554 32 H 5.547572 6.175081 6.865755 6.523168 5.705493 33 H 5.512930 6.113401 6.001616 4.919227 3.920750 34 H 1.082050 2.112246 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395211 4.393305 3.715554 2.709082 37 H 5.579846 6.384200 7.203216 7.608184 7.135641 38 H 7.262655 7.902416 8.425969 8.776094 8.434436 39 H 9.230057 9.676638 9.957061 10.306620 10.140544 40 H 8.130025 8.300027 7.946895 7.990479 8.072002 41 H 5.773610 6.113625 5.893075 5.864528 5.763473 42 H 4.309151 5.251120 5.278716 4.281636 2.975031 43 H 4.676245 5.872687 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093779 4.721070 3.028389 2.508343 1.400615 27 C 7.279651 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209107 4.270227 2.794424 29 C 6.492889 5.521991 4.950443 3.765428 2.422063 30 C 5.133220 4.137156 3.768404 2.486315 1.400062 31 C 8.829854 7.727398 6.620192 5.705425 4.229637 32 H 6.295444 7.319363 9.048542 9.453890 10.879165 33 H 5.003015 6.456217 8.792541 8.603236 9.779525 34 H 2.953479 3.063030 4.299729 4.663290 5.987346 35 H 4.923408 5.325337 6.754647 6.300135 6.963789 36 H 1.085130 2.130258 4.480272 3.914135 4.953279 37 H 4.931803 3.482818 1.080098 2.211372 2.943407 38 H 6.288237 4.840313 2.737438 2.738095 2.162747 39 H 8.220317 6.865119 5.070725 4.653150 3.404464 40 H 6.953967 6.157773 5.889761 4.632822 3.404749 41 H 4.484971 3.744569 4.035308 2.679169 2.147681 42 H 2.758853 4.154233 6.485942 6.219242 7.373024 43 H 3.082916 4.120040 6.095583 6.159891 7.451871 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227968 13.598334 12.712980 11.340638 33 H 11.050878 12.175498 12.169785 11.034515 9.786406 34 H 6.960545 8.219200 8.620545 7.867068 6.541882 35 H 8.145414 8.963235 8.751212 7.671421 6.704200 36 H 6.255142 7.325405 7.327914 6.258912 4.971239 37 H 2.922558 4.252531 5.282343 5.303570 4.304200 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613460 9.736073 9.783917 8.717559 7.449454 43 H 8.518497 9.747289 10.032399 9.151103 7.833156 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458541 4.166984 0.000000 34 H 10.006948 5.504090 6.080884 0.000000 35 H 9.853069 7.879724 6.995933 4.191210 0.000000 36 H 8.646052 6.865143 4.864160 3.963008 5.178547 37 H 6.621961 9.745316 9.770889 5.004841 7.558320 38 H 4.582937 11.781742 11.257350 6.905189 8.589680 39 H 2.675690 14.045566 13.147772 9.024568 9.917492 40 H 2.676309 13.174789 11.220740 8.448165 7.758510 41 H 4.595884 10.705682 8.914631 6.104821 5.946120 42 H 11.092784 5.195700 2.573314 4.785297 6.272446 43 H 11.397386 4.810912 3.530611 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591460 2.279722 0.000000 39 H 8.314137 4.705905 2.453792 0.000000 40 H 6.590758 6.321161 4.956572 4.303199 0.000000 41 H 4.194865 4.776297 4.296273 4.955355 2.475330 42 H 2.491769 7.491310 8.824386 10.690170 8.997825 43 H 3.227706 6.971434 8.519113 10.597554 9.609861 41 42 43 41 H 0.000000 42 H 6.657816 0.000000 43 H 7.235712 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258683 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8802500821 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8461018736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000006 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3395 2645. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001299 -0.000000289 -0.000000150 2 9 -0.000000250 -0.000001681 0.000000013 3 9 -0.000001210 0.000001148 0.000000158 4 8 0.000001106 0.000000702 -0.000000135 5 1 0.000001224 0.000000789 -0.000000078 6 7 -0.000000039 0.000002092 -0.000000028 7 7 0.000001008 0.000001407 -0.000000118 8 7 0.000000289 0.000001805 -0.000000012 9 7 0.000000046 -0.000000120 -0.000000001 10 7 -0.000001003 -0.000001920 0.000000159 11 6 0.000000639 0.000001563 -0.000000051 12 6 -0.000000275 0.000002083 0.000000015 13 6 0.000000240 0.000001747 -0.000000076 14 6 0.000000287 0.000000624 -0.000000028 15 6 -0.000000212 0.000000524 -0.000000070 16 6 0.000000015 -0.000000505 0.000000092 17 6 -0.000000531 -0.000000952 0.000000095 18 6 -0.000001288 -0.000000986 0.000000062 19 6 -0.000001402 -0.000000013 0.000000075 20 6 -0.000001102 0.000000301 0.000000194 21 6 0.000000102 0.000000529 -0.000000017 22 6 0.000000374 0.000000065 0.000000001 23 6 0.000001256 -0.000000718 -0.000000134 24 6 0.000000473 -0.000000568 -0.000000051 25 6 0.000000184 -0.000000859 -0.000000023 26 6 0.000000654 -0.000001242 -0.000000055 27 6 0.000000352 -0.000001412 0.000000033 28 6 -0.000000440 -0.000001417 0.000000104 29 6 -0.000000922 -0.000001108 0.000000153 30 6 -0.000000583 -0.000000813 0.000000055 31 6 -0.000000677 -0.000001820 -0.000000070 32 1 0.000001035 0.000001440 -0.000000119 33 1 -0.000000745 0.000002395 0.000000059 34 1 0.000000594 -0.000000615 -0.000000034 35 1 -0.000001662 -0.000001322 0.000000106 36 1 -0.000000410 0.000000904 0.000000027 37 1 0.000001654 -0.000001048 -0.000000147 38 1 0.000001256 -0.000001287 -0.000000106 39 1 0.000000723 -0.000001777 -0.000000063 40 1 -0.000001484 -0.000001039 0.000000133 41 1 -0.000000940 -0.000000534 0.000000078 42 1 -0.000000322 0.000001901 0.000000015 43 1 0.000000688 0.000002026 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000053 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 39 DE= -1.36D-12 DEPred=-1.20D-11 R= 1.13D-01 Trust test= 1.13D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00185 0.00333 0.00972 0.01036 Eigenvalues --- 0.01149 0.01464 0.01532 0.01590 0.01802 Eigenvalues --- 0.01852 0.01895 0.01994 0.02084 0.02087 Eigenvalues --- 0.02104 0.02140 0.02151 0.02168 0.02193 Eigenvalues --- 0.02205 0.02212 0.02220 0.02274 0.02358 Eigenvalues --- 0.02452 0.02464 0.02562 0.02580 0.02652 Eigenvalues --- 0.02736 0.03450 0.04436 0.05156 0.05544 Eigenvalues --- 0.05770 0.06045 0.06648 0.07154 0.07444 Eigenvalues --- 0.07728 0.08266 0.08980 0.09856 0.12199 Eigenvalues --- 0.13015 0.14656 0.15708 0.15892 0.15962 Eigenvalues --- 0.15990 0.16001 0.16008 0.16019 0.16103 Eigenvalues --- 0.16564 0.17681 0.18355 0.19849 0.21083 Eigenvalues --- 0.21968 0.22358 0.22741 0.22926 0.23799 Eigenvalues --- 0.23956 0.24200 0.24471 0.24776 0.24972 Eigenvalues --- 0.24983 0.25052 0.25931 0.26568 0.27215 Eigenvalues --- 0.28454 0.29795 0.30530 0.30750 0.31649 Eigenvalues --- 0.32348 0.33202 0.34360 0.34801 0.34984 Eigenvalues --- 0.35066 0.35154 0.35203 0.35335 0.35379 Eigenvalues --- 0.35431 0.35450 0.35577 0.35689 0.35771 Eigenvalues --- 0.35964 0.35979 0.36211 0.40096 0.40447 Eigenvalues --- 0.42025 0.42552 0.43833 0.45795 0.46459 Eigenvalues --- 0.46651 0.47825 0.48386 0.48812 0.49739 Eigenvalues --- 0.50410 0.51244 0.52297 0.52356 0.53691 Eigenvalues --- 0.55053 0.56655 0.57432 0.57971 0.61569 Eigenvalues --- 0.64429 0.66249 1.28301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.56330982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77032 0.22968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05237 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00001 0.00001 2.98084 R22 2.77254 -0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 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-0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.883830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727238 5.241074 7.313627 2 9 0 -1.081339 8.017191 3.886908 3 9 0 3.942495 9.708322 4.066193 4 8 0 3.113853 5.632727 4.849602 5 1 0 3.282108 5.418396 3.910311 6 7 0 5.206201 7.486953 0.927391 7 7 0 4.349395 6.049163 2.434134 8 7 0 4.957275 7.084189 3.061979 9 7 0 2.067195 7.504665 8.473893 10 7 0 -0.540635 9.411113 15.373797 11 6 0 4.522782 6.339691 1.157272 12 6 0 5.457059 7.928634 2.149177 13 6 0 4.960868 7.153994 4.513238 14 6 0 3.562657 6.916467 5.054000 15 6 0 2.450292 8.030531 4.955664 16 6 0 1.092437 7.559641 4.617358 17 6 0 0.153139 8.435590 4.211307 18 6 0 0.395726 9.854165 4.353577 19 6 0 1.685443 10.264673 4.333179 20 6 0 2.693505 9.394610 4.472790 21 6 0 3.119566 7.537851 6.307048 22 6 0 2.338278 6.871684 7.369269 23 6 0 1.066944 5.465418 8.879560 24 6 0 1.346018 6.720194 9.346125 25 6 0 0.942468 7.281826 10.650002 26 6 0 0.409372 6.470493 11.659591 27 6 0 0.024191 7.012971 12.874883 28 6 0 0.174503 8.386492 13.099235 29 6 0 0.712616 9.206928 12.101738 30 6 0 1.092189 8.653160 10.889166 31 6 0 -0.220906 8.953121 14.357178 32 1 0 4.143294 5.700730 0.373283 33 1 0 5.982873 8.833415 2.414360 34 1 0 0.856105 6.508102 4.713512 35 1 0 -0.443134 10.491922 4.627509 36 1 0 3.765481 8.310094 6.711946 37 1 0 0.508882 4.673428 9.356981 38 1 0 0.301303 5.402479 11.506995 39 1 0 -0.386269 6.377554 13.651189 40 1 0 0.829687 10.270172 12.277693 41 1 0 1.509278 9.282320 10.112153 42 1 0 5.360776 8.120002 4.807263 43 1 0 5.603791 6.363853 4.908925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228511 0.000000 3 F 5.950588 5.303863 0.000000 4 O 2.854384 4.920577 4.232122 0.000000 5 H 3.745881 5.078775 4.343256 0.978016 0.000000 6 N 7.611252 6.969436 4.047655 4.816618 4.108390 7 N 5.598050 5.956220 4.027236 2.744899 1.927710 8 N 5.648603 6.165700 2.987356 2.949669 2.510123 9 N 2.566249 5.587162 5.272634 4.211309 5.162830 10 N 9.354081 11.583782 12.167527 11.763935 12.726613 11 C 6.850017 6.455315 4.488455 4.014745 3.157099 12 C 6.914195 6.765958 3.022605 4.249012 3.759428 13 C 4.685916 6.135606 2.785952 2.416374 2.488786 14 C 3.358813 4.913287 2.985715 1.375206 1.905505 15 C 3.723421 3.689828 2.415121 2.490186 2.933928 16 C 3.612283 2.338420 3.611571 2.802331 3.143168 17 C 4.723040 1.343215 4.000016 4.126656 4.357122 18 C 5.640516 2.402909 3.561380 5.045274 5.310719 19 C 5.841350 3.592411 2.339891 4.874626 5.120016 20 C 5.124050 4.060786 1.350449 3.804003 4.058709 21 C 2.868269 4.871801 3.226389 2.398682 3.203570 22 C 1.742228 5.013263 4.640080 2.912946 3.868754 23 C 1.714196 6.004435 7.031325 4.523095 5.440828 24 C 2.542474 6.113698 6.599112 4.952427 5.915336 25 C 3.988976 7.097605 7.631159 6.409296 7.373583 26 C 4.704853 8.064062 8.979209 7.375094 8.331318 27 C 6.080096 9.111221 10.010547 8.709548 9.670587 28 C 6.765937 9.304864 9.876278 9.180384 10.144119 29 C 6.299481 8.492183 8.674877 8.434116 9.383749 30 C 4.982981 7.359368 7.469309 7.048863 7.997742 31 C 8.196718 10.547174 11.126932 10.608470 11.571622 32 H 7.363218 6.708825 5.453319 4.593670 3.651290 33 H 7.417422 7.262073 2.767157 4.940251 4.603732 34 H 3.020734 2.591199 4.492909 2.425330 2.778144 35 H 6.284675 2.660843 4.490305 6.026048 6.335019 36 H 3.733007 5.617676 2.997730 3.325844 4.055209 37 H 2.445794 6.605396 8.070458 5.293636 6.157270 38 H 4.432119 8.173992 9.336171 7.230790 8.160579 39 H 6.776666 9.925357 11.031971 9.501240 10.452832 40 H 7.123159 8.895685 8.799658 9.049853 9.978336 41 H 4.920460 6.860431 6.531130 6.602168 7.519021 42 H 5.269980 6.508338 2.254655 3.352162 3.524777 43 H 4.697966 6.961969 3.828261 2.595739 2.698394 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173331 6.618580 6.149647 0.000000 10 N 15.666115 14.235519 13.682925 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805127 15.400695 12 C 1.323167 2.200121 1.340179 7.188390 14.596598 13 C 3.609618 2.432534 1.452940 4.917632 12.381958 14 C 4.478346 2.869646 2.437465 3.778631 11.382376 15 C 4.910956 3.726999 3.281245 3.577880 10.926534 16 C 5.526680 4.201879 4.193117 3.978195 11.036116 17 C 6.100611 5.144118 5.121227 4.764438 11.226494 18 C 6.362633 5.813243 5.490785 5.029012 11.068799 19 C 5.631239 5.336060 4.736698 4.990881 11.295098 20 C 4.745803 4.253247 3.528893 4.469114 11.370659 21 C 5.770384 4.327601 3.756787 2.409108 9.955508 22 C 7.078229 5.392281 5.045498 1.301669 8.877461 23 C 9.190051 7.256636 7.183268 2.307292 7.767106 24 C 9.293223 7.566120 7.257007 1.377055 6.865373 25 C 10.618411 8.979259 8.586956 2.459699 5.389592 26 C 11.799274 10.040436 9.745715 3.737186 4.831676 27 C 13.031517 11.342203 10.983327 4.876920 3.509229 28 C 13.201551 11.689192 11.194526 5.074810 2.595169 29 C 12.166209 10.800935 10.209818 4.230112 3.509801 30 C 10.840761 9.427500 8.869352 2.846617 4.832445 31 C 14.558926 13.095022 12.565349 6.476611 1.159956 32 H 2.151139 2.100236 3.131392 8.554778 16.146874 33 H 2.151106 3.228110 2.128626 7.335942 14.520224 34 H 5.849461 4.196340 4.458591 4.074352 11.136429 35 H 7.391596 6.893282 6.574796 5.479062 10.800943 36 H 6.017832 4.873647 4.030567 2.576305 9.735633 37 H 10.051801 8.035421 8.076324 3.350236 7.729762 38 H 11.846141 9.956006 9.788999 4.091121 5.632954 39 H 13.942794 12.180176 11.882094 5.839030 3.491946 40 H 12.479164 11.273904 10.588525 4.862958 3.493083 41 H 10.062327 8.801792 8.150178 2.480973 5.648330 42 H 3.934215 3.308021 2.069235 4.966939 12.171494 43 H 4.155965 2.792334 2.085204 5.149558 12.512127 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612649 1.517840 0.000000 15 C 4.645636 4.114292 2.695747 1.577391 0.000000 16 C 5.022722 5.027723 3.891035 2.589656 1.476469 17 C 5.728325 5.713226 4.984768 3.826576 2.448480 18 C 6.292891 5.846720 5.306311 4.376084 2.812364 19 C 5.791577 4.944900 4.520748 3.905637 2.442105 20 C 4.865331 3.896857 3.187936 2.689688 1.467321 21 C 5.470355 4.785862 2.599134 1.467166 1.586473 22 C 6.606359 6.171977 3.887749 2.619462 2.679732 23 C 8.505346 8.404678 6.089229 4.792603 4.887782 24 C 8.791696 8.375980 6.050795 4.834702 4.713019 25 C 10.189121 9.646964 7.336468 6.189840 5.937977 26 C 11.279891 10.865233 8.500215 7.333208 7.179255 27 C 12.569528 12.057996 9.711220 8.584654 8.344784 28 C 12.872739 12.166298 9.906952 8.852479 8.463077 29 C 11.938163 11.099425 8.935744 7.939745 7.447805 30 C 10.575011 9.796144 7.607013 6.570273 6.118705 31 C 14.267800 13.502746 11.269020 10.247558 9.817074 32 H 1.080241 3.137409 4.463141 4.870756 5.412249 33 H 3.151316 1.079551 2.875801 4.061998 4.425152 34 H 5.110746 5.455502 4.160093 2.758282 2.217625 35 H 7.344650 6.893827 6.352799 5.386291 3.812879 36 H 5.942255 4.881169 2.756780 2.175343 2.211877 37 H 9.280250 9.329162 7.031020 5.733447 5.866072 38 H 11.216773 10.978708 8.584404 7.387133 7.378668 39 H 13.423791 12.994099 10.615880 9.476081 9.294653 40 H 12.359264 11.379025 9.330809 8.420108 7.826523 41 H 9.895967 8.990352 6.913111 5.949667 5.389050 42 H 4.146585 2.666705 1.086070 2.177752 2.915638 43 H 3.904365 3.175891 1.092814 2.119589 3.567150 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783813 2.389217 1.353626 0.000000 20 C 2.439556 2.727921 2.346314 1.338914 0.000000 21 C 2.639087 3.741357 4.074391 3.659020 2.644538 22 C 3.098132 4.146488 4.665094 4.599611 3.857581 23 C 4.748978 5.607990 6.340044 6.639652 6.124041 24 C 4.809388 5.543636 5.970792 6.148835 5.719931 25 C 6.040900 6.588703 6.823549 7.025073 6.759285 26 C 7.158622 7.707412 8.051538 8.348681 8.088129 27 C 8.344263 8.780548 8.990166 9.289459 9.131955 28 C 8.571379 8.888090 8.870712 9.091438 9.043076 29 C 7.672924 7.947759 7.781602 7.900362 7.884160 30 C 6.366425 6.747070 6.681422 6.777160 6.654610 31 C 9.926266 10.165946 10.063009 10.287609 10.314545 32 H 5.547562 6.175048 6.865713 6.523142 5.705488 33 H 5.512900 6.113353 6.001558 4.919173 3.920716 34 H 1.082050 2.112246 3.396710 3.865784 3.430148 35 H 3.310038 2.181115 1.088788 2.160813 3.326640 36 H 3.477879 4.395220 4.393325 3.715571 2.709082 37 H 5.579855 6.384229 7.203255 7.608213 7.135647 38 H 7.262667 7.902454 8.426020 8.776127 8.434440 39 H 9.230060 9.676665 9.957104 10.306649 10.140544 40 H 8.129991 8.300000 7.946886 7.990473 8.071985 41 H 5.773574 6.113595 5.893063 5.864519 5.763455 42 H 4.309152 5.251118 5.278718 4.281640 2.975035 43 H 4.676242 5.872681 6.294015 5.558897 4.224390 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539546 1.475933 0.000000 26 C 6.093777 4.721069 3.028390 2.508343 1.400615 27 C 7.279650 5.973839 4.409633 3.779561 2.421903 28 C 7.451671 6.309444 5.209106 4.270227 2.794423 29 C 6.492893 5.521992 4.950442 3.765428 2.422063 30 C 5.133223 4.137157 3.768402 2.486315 1.400062 31 C 8.829855 7.727398 6.620191 5.705425 4.229637 32 H 6.295442 7.319360 9.048539 9.453885 10.879159 33 H 5.003002 6.456205 8.792529 8.603225 9.779514 34 H 2.953472 3.063018 4.299722 4.663272 5.987322 35 H 4.923435 5.325375 6.754703 6.300185 6.963837 36 H 1.085130 2.130259 4.480272 3.914138 4.953284 37 H 4.931803 3.482817 1.080098 2.211372 2.943406 38 H 6.288232 4.840310 2.737440 2.738095 2.162747 39 H 8.220315 6.865118 5.070726 4.653150 3.404464 40 H 6.953972 6.157775 5.889759 4.632822 3.404749 41 H 4.484978 3.744572 4.035305 2.679169 2.147681 42 H 2.758854 4.154235 6.485940 6.219245 7.373031 43 H 3.082920 4.120044 6.095581 6.159898 7.451883 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912827 13.227962 13.598326 12.712970 11.340630 33 H 11.050864 12.175486 12.169776 11.034510 9.786400 34 H 6.960532 8.219183 8.620516 7.867028 6.541844 35 H 8.145479 8.963296 8.751254 7.671444 6.704223 36 H 6.255141 7.325406 7.327921 6.258926 4.971253 37 H 2.922560 4.252531 5.282340 5.303567 4.304196 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613459 9.736075 9.783928 8.717578 7.449472 43 H 8.518500 9.747296 10.032418 9.151132 7.833183 31 32 33 34 35 31 C 0.000000 32 H 15.005786 0.000000 33 H 13.458533 4.166984 0.000000 34 H 10.006917 5.504093 6.080865 0.000000 35 H 9.853109 7.879674 6.995872 4.191209 0.000000 36 H 8.646059 6.865141 4.864148 3.963002 5.178579 37 H 6.621959 9.745313 9.770877 5.004838 7.558380 38 H 4.582937 11.781739 11.257333 6.905188 8.589758 39 H 2.675689 14.045562 13.147758 9.024556 9.917563 40 H 2.676309 13.174778 11.220737 8.448119 7.758515 41 H 4.595884 10.705672 8.914627 6.104772 5.946121 42 H 11.092797 5.195702 2.573314 4.785297 6.272454 43 H 11.397407 4.810908 3.530622 4.753895 7.327035 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591452 2.279729 0.000000 39 H 8.314135 4.705908 2.453793 0.000000 40 H 6.590777 6.321157 4.956572 4.303199 0.000000 41 H 4.194888 4.776292 4.296273 4.955355 2.475331 42 H 2.491770 7.491307 8.824375 10.690168 8.997851 43 H 3.227711 6.971430 8.519104 10.597556 9.609898 41 42 43 41 H 0.000000 42 H 6.657843 0.000000 43 H 7.235749 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258688 0.0643702 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8806651196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8465168988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000007 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1359. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001262 -0.000000292 -0.000000124 2 9 -0.000000272 -0.000001664 0.000000074 3 9 -0.000001069 0.000001190 -0.000000047 4 8 0.000001134 0.000000586 -0.000000081 5 1 0.000001173 0.000000796 -0.000000138 6 7 0.000000195 0.000001984 -0.000000056 7 7 0.000000570 0.000001422 -0.000000035 8 7 0.000000257 0.000001746 -0.000000094 9 7 0.000000113 -0.000000164 0.000000059 10 7 -0.000000917 -0.000002003 0.000000013 11 6 0.000000845 0.000001747 0.000000017 12 6 -0.000000207 0.000002047 -0.000000203 13 6 0.000000137 0.000001675 0.000000078 14 6 0.000000294 0.000001070 -0.000000091 15 6 -0.000000130 -0.000000055 0.000000200 16 6 -0.000000118 -0.000000403 -0.000000157 17 6 -0.000000333 -0.000001086 -0.000000033 18 6 -0.000001256 -0.000000519 0.000000176 19 6 -0.000001787 -0.000000420 0.000000246 20 6 -0.000001067 0.000000588 0.000000040 21 6 -0.000000018 0.000000601 0.000000010 22 6 0.000000416 0.000000147 -0.000000052 23 6 0.000001143 -0.000000702 -0.000000114 24 6 0.000000535 -0.000000579 -0.000000017 25 6 0.000000165 -0.000000882 -0.000000014 26 6 0.000000610 -0.000001226 -0.000000116 27 6 0.000000239 -0.000001721 -0.000000096 28 6 -0.000000349 -0.000001486 -0.000000115 29 6 -0.000000692 -0.000000963 -0.000000021 30 6 -0.000000538 -0.000000864 0.000000045 31 6 -0.000000890 -0.000001544 0.000000492 32 1 0.000001060 0.000001457 -0.000000059 33 1 -0.000000708 0.000002329 0.000000057 34 1 0.000000625 -0.000000650 -0.000000098 35 1 -0.000001569 -0.000001427 0.000000286 36 1 -0.000000381 0.000000881 0.000000042 37 1 0.000001628 -0.000001044 -0.000000155 38 1 0.000001154 -0.000001241 -0.000000127 39 1 0.000000622 -0.000001763 -0.000000054 40 1 -0.000001395 -0.000001024 0.000000203 41 1 -0.000000868 -0.000000546 0.000000144 42 1 -0.000000300 0.000001935 0.000000018 43 1 0.000000687 0.000002064 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002329 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000591 RMS 0.000000149 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 40 DE= 2.82D-11 DEPred=-1.88D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00244 0.00355 0.00948 0.01080 Eigenvalues --- 0.01213 0.01480 0.01582 0.01664 0.01806 Eigenvalues --- 0.01857 0.01895 0.02005 0.02086 0.02093 Eigenvalues --- 0.02108 0.02146 0.02151 0.02166 0.02189 Eigenvalues --- 0.02206 0.02212 0.02218 0.02297 0.02399 Eigenvalues --- 0.02451 0.02475 0.02546 0.02604 0.02657 Eigenvalues --- 0.02931 0.03508 0.04955 0.05116 0.05796 Eigenvalues --- 0.05858 0.06343 0.06858 0.07210 0.07678 Eigenvalues --- 0.07797 0.08701 0.09108 0.10034 0.12286 Eigenvalues --- 0.13173 0.15007 0.15804 0.15934 0.15975 Eigenvalues --- 0.15997 0.16002 0.16008 0.16024 0.16117 Eigenvalues --- 0.16743 0.17709 0.18372 0.19714 0.21059 Eigenvalues --- 0.21993 0.22356 0.22758 0.22964 0.23801 Eigenvalues --- 0.23953 0.24239 0.24527 0.24923 0.24991 Eigenvalues --- 0.25032 0.25357 0.25947 0.26612 0.27489 Eigenvalues --- 0.29080 0.30168 0.30810 0.31486 0.32357 Eigenvalues --- 0.32806 0.33345 0.34405 0.34898 0.35024 Eigenvalues --- 0.35070 0.35169 0.35258 0.35345 0.35421 Eigenvalues --- 0.35445 0.35533 0.35614 0.35707 0.35795 Eigenvalues --- 0.35965 0.36024 0.36757 0.40318 0.40488 Eigenvalues --- 0.42033 0.42564 0.44110 0.45837 0.46613 Eigenvalues --- 0.46772 0.47852 0.48531 0.48995 0.49799 Eigenvalues --- 0.50879 0.51413 0.52304 0.53147 0.53785 Eigenvalues --- 0.56510 0.56641 0.57826 0.58135 0.61837 Eigenvalues --- 0.64498 0.67725 1.28430 Eigenvalue 1 is 9.69D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.39659 -0.39617 -0.37488 -0.37446 -0.23882 D76 D77 D78 D79 D80 1 -0.23293 -0.20908 -0.20319 -0.18885 -0.18296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.69670960D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00699 0.99301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05237 0.00000 0.00000 -0.00000 -0.00000 2.05237 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98084 0.00000 -0.00001 0.00001 0.00000 2.98084 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 -0.00000 2.77283 R25 2.99800 -0.00000 -0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 0.00000 -0.00000 2.05751 R31 2.53018 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.199421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727199 5.241091 7.313611 2 9 0 -1.081339 8.017166 3.886868 3 9 0 3.942480 9.708335 4.066196 4 8 0 3.113860 5.632732 4.849607 5 1 0 3.282134 5.418392 3.910321 6 7 0 5.206202 7.486949 0.927400 7 7 0 4.349441 6.049143 2.434153 8 7 0 4.957286 7.084194 3.061991 9 7 0 2.067187 7.504669 8.473892 10 7 0 -0.540580 9.411099 15.373825 11 6 0 4.522821 6.339666 1.157289 12 6 0 5.457042 7.928648 2.149182 13 6 0 4.960867 7.154012 4.513248 14 6 0 3.562654 6.916476 5.054002 15 6 0 2.450282 8.030532 4.955653 16 6 0 1.092433 7.559631 4.617336 17 6 0 0.153132 8.435574 4.211277 18 6 0 0.395708 9.854151 4.353550 19 6 0 1.685422 10.264669 4.333163 20 6 0 2.693488 9.394612 4.472782 21 6 0 3.119549 7.537861 6.307044 22 6 0 2.338259 6.871693 7.369264 23 6 0 1.066910 5.465433 8.879547 24 6 0 1.346002 6.720201 9.346120 25 6 0 0.942464 7.281828 10.650004 26 6 0 0.409341 6.470498 11.659581 27 6 0 0.024174 7.012972 12.874880 28 6 0 0.174528 8.386485 13.099251 29 6 0 0.712668 9.206918 12.101765 30 6 0 1.092226 8.653155 10.889186 31 6 0 -0.220864 8.953110 14.357201 32 1 0 4.143356 5.700686 0.373305 33 1 0 5.982825 8.833448 2.414360 34 1 0 0.856109 6.508091 4.713486 35 1 0 -0.443160 10.491900 4.627475 36 1 0 3.765456 8.310109 6.711945 37 1 0 0.508840 4.673446 9.356963 38 1 0 0.301239 5.402490 11.506970 39 1 0 -0.386307 6.377557 13.651176 40 1 0 0.829772 10.270157 12.277735 41 1 0 1.509335 9.282313 10.112182 42 1 0 5.360763 8.120026 4.807269 43 1 0 5.603795 6.363880 4.908947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228484 0.000000 3 F 5.950583 5.303864 0.000000 4 O 2.854387 4.920578 4.232125 0.000000 5 H 3.745883 5.078786 4.343266 0.978016 0.000000 6 N 7.611244 6.969416 4.047665 4.816609 4.108380 7 N 5.598054 5.956246 4.027266 2.744900 1.927709 8 N 5.648607 6.165700 2.987369 2.949666 2.510118 9 N 2.566249 5.587187 5.272633 4.211309 5.162832 10 N 9.354082 11.583853 12.167525 11.763935 12.726617 11 C 6.850012 6.455325 4.488481 4.014740 3.157093 12 C 6.914190 6.765931 3.022602 4.249003 3.759418 13 C 4.685927 6.135605 2.785953 2.416374 2.488784 14 C 3.358816 4.913287 2.985717 1.375206 1.905506 15 C 3.723412 3.689828 2.415121 2.490186 2.933934 16 C 3.612265 2.338420 3.611571 2.802331 3.143178 17 C 4.723016 1.343215 4.000016 4.126657 4.357134 18 C 5.640492 2.402909 3.561380 5.045275 5.310731 19 C 5.841332 3.592411 2.339891 4.874628 5.120028 20 C 5.124038 4.060785 1.350449 3.804005 4.058718 21 C 2.868269 4.871802 3.226387 2.398682 3.203571 22 C 1.742228 5.013267 4.640077 2.912946 3.868756 23 C 1.714195 6.004428 7.031321 4.523097 5.440831 24 C 2.542474 6.113717 6.599109 4.952428 5.915339 25 C 3.988977 7.097641 7.631157 6.409297 7.373586 26 C 4.704853 8.064079 8.979206 7.375094 8.331320 27 C 6.080096 9.111252 10.010545 8.709548 9.670590 28 C 6.765938 9.304923 9.876276 9.180384 10.144123 29 C 6.299482 8.492261 8.674876 8.434117 9.383754 30 C 4.982982 7.359438 7.469307 7.048864 7.997747 31 C 8.196719 10.547240 11.126930 10.608470 11.571626 32 H 7.363212 6.708848 5.453351 4.593665 3.651284 33 H 7.417415 7.262026 2.767128 4.940240 4.603721 34 H 3.020718 2.591199 4.492909 2.425329 2.778149 35 H 6.284647 2.660843 4.490305 6.026048 6.335030 36 H 3.733011 5.617677 2.997726 3.325843 4.055210 37 H 2.445794 6.605382 8.070452 5.293639 6.157273 38 H 4.432118 8.173984 9.336169 7.230791 8.160580 39 H 6.776666 9.925376 11.031968 9.501240 10.452833 40 H 7.123160 8.895783 8.799657 9.049854 9.978342 41 H 4.920462 6.860519 6.531128 6.602169 7.519028 42 H 5.269991 6.508333 2.254649 3.352163 3.524775 43 H 4.697985 6.961969 3.828260 2.595742 2.698391 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173327 6.618587 6.149646 0.000000 10 N 15.666112 14.235525 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400702 12 C 1.323167 2.200121 1.340179 7.188382 14.596586 13 C 3.609618 2.432533 1.452940 4.917626 12.381942 14 C 4.478341 2.869653 2.437465 3.778630 11.382373 15 C 4.910947 3.727019 3.281246 3.577890 10.926552 16 C 5.526663 4.201900 4.193116 3.978215 11.036156 17 C 6.100595 5.144146 5.121229 4.764460 11.226547 18 C 6.362625 5.813276 5.490790 5.029028 11.068848 19 C 5.631239 5.336094 4.736707 4.990890 11.295127 20 C 4.745803 4.253276 3.528901 4.469119 11.370673 21 C 5.770380 4.327609 3.756789 2.409107 9.955505 22 C 7.078223 5.392287 5.045498 1.301669 8.877460 23 C 9.190044 7.256640 7.183270 2.307292 7.767108 24 C 9.293218 7.566126 7.257006 1.377054 6.865373 25 C 10.618407 8.979265 8.586955 2.459699 5.389592 26 C 11.799269 10.040440 9.745715 3.737188 4.831676 27 C 13.031513 11.342208 10.983326 4.876921 3.509229 28 C 13.201547 11.689199 11.194522 5.074810 2.595169 29 C 12.166206 10.800944 10.209811 4.230110 3.509801 30 C 10.840758 9.427509 8.869347 2.846614 4.832444 31 C 14.558923 13.095029 12.565343 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554785 16.146889 33 H 2.151106 3.228110 2.128626 7.335926 14.520201 34 H 5.849437 4.196351 4.458585 4.074376 11.136473 35 H 7.391588 6.893314 6.574802 5.479080 10.801003 36 H 6.017832 4.873655 4.030569 2.576298 9.735620 37 H 10.051793 8.035425 8.076326 3.350236 7.729765 38 H 11.846136 9.956009 9.789003 4.091123 5.632954 39 H 13.942790 12.180180 11.882094 5.839031 3.491947 40 H 12.479162 11.273914 10.588516 4.862955 3.493082 41 H 10.062325 8.801802 8.150171 2.480969 5.648330 42 H 3.934216 3.308022 2.069236 4.966934 12.171476 43 H 4.155970 2.792324 2.085203 5.149547 12.512096 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481020 2.536742 0.000000 14 C 4.054504 3.612641 1.517840 0.000000 15 C 4.645644 4.114276 2.695746 1.577391 0.000000 16 C 5.022728 5.027700 3.891034 2.589656 1.476469 17 C 5.728338 5.713202 4.984768 3.826576 2.448480 18 C 6.292912 5.846700 5.306311 4.376084 2.812364 19 C 5.791602 4.944885 4.520748 3.905638 2.442105 20 C 4.865351 3.896844 3.187936 2.689689 1.467321 21 C 5.470358 4.785855 2.599134 1.467166 1.586474 22 C 6.606360 6.171970 3.887750 2.619463 2.679733 23 C 8.505343 8.404671 6.089234 4.792605 4.887780 24 C 8.791697 8.375972 6.050793 4.834703 4.713025 25 C 10.189124 9.646956 7.336461 6.189839 5.937988 26 C 11.279892 10.865227 8.500214 7.333209 7.179261 27 C 12.569530 12.057989 9.711216 8.584654 8.344794 28 C 12.872745 12.166288 9.906940 8.852477 8.463093 29 C 11.938172 11.099412 8.935726 7.939742 7.447825 30 C 10.575019 9.796132 7.606997 6.570270 6.118725 31 C 14.267806 13.502735 11.269006 10.247556 9.817091 32 H 1.080241 3.137408 4.463139 4.870758 5.412263 33 H 3.151315 1.079551 2.875802 4.061985 4.425122 34 H 5.110741 5.455476 4.160090 2.758281 2.217625 35 H 7.344672 6.893807 6.352799 5.386291 3.812879 36 H 5.942259 4.881166 2.756780 2.175343 2.211878 37 H 9.280247 9.329156 7.031026 5.733449 5.866068 38 H 11.216771 10.978706 8.584411 7.387136 7.378668 39 H 13.423792 12.994094 10.615879 9.476082 9.294659 40 H 12.359275 11.379010 9.330786 8.420103 7.826548 41 H 9.895977 8.990337 6.913089 5.949663 5.389075 42 H 4.146586 2.666706 1.086070 2.177752 2.915634 43 H 3.904360 3.175900 1.092813 2.119589 3.567149 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783814 2.389217 1.353626 0.000000 20 C 2.439555 2.727920 2.346313 1.338914 0.000000 21 C 2.639089 3.741358 4.074390 3.659018 2.644536 22 C 3.098137 4.146491 4.665092 4.599608 3.857579 23 C 4.748975 5.607983 6.340032 6.639641 6.124034 24 C 4.809402 5.543650 5.970800 6.148837 5.719932 25 C 6.040923 6.588731 6.823570 7.025084 6.759291 26 C 7.158634 7.707424 8.051545 8.348683 8.088130 27 C 8.344282 8.780571 8.990183 9.289467 9.131960 28 C 8.571413 8.888135 8.870752 9.091461 9.043088 29 C 7.672969 7.947820 7.781658 7.900396 7.884178 30 C 6.366467 6.747126 6.681472 6.777190 6.654626 31 C 9.926304 10.165996 10.063055 10.287636 10.314558 32 H 5.547576 6.175073 6.865747 6.523178 5.705516 33 H 5.512862 6.113309 6.001514 4.919134 3.920682 34 H 1.082050 2.112246 3.396710 3.865784 3.430147 35 H 3.310038 2.181115 1.088788 2.160813 3.326640 36 H 3.477881 4.395220 4.393323 3.715569 2.709079 37 H 5.579849 6.384216 7.203238 7.608199 7.135638 38 H 7.262666 7.902447 8.426009 8.776119 8.434436 39 H 9.230073 9.676679 9.957113 10.306652 10.140546 40 H 8.130046 8.300076 7.946960 7.990518 8.072007 41 H 5.773628 6.113667 5.893132 5.864562 5.763477 42 H 4.309148 5.251114 5.278714 4.281636 2.975030 43 H 4.676243 5.872681 6.294015 5.558897 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093778 4.721070 3.028389 2.508343 1.400615 27 C 7.279651 5.973839 4.409633 3.779562 2.421903 28 C 7.451669 6.309443 5.209107 4.270227 2.794424 29 C 6.492889 5.521991 4.950444 3.765428 2.422063 30 C 5.133220 4.137156 3.768404 2.486315 1.400062 31 C 8.829853 7.727397 6.620193 5.705425 4.229637 32 H 6.295447 7.319363 9.048537 9.453889 10.879166 33 H 5.002988 6.456192 8.792519 8.603211 9.779499 34 H 2.953476 3.063027 4.299725 4.663292 5.987351 35 H 4.923434 5.325373 6.754688 6.300193 6.963862 36 H 1.085130 2.130258 4.480272 3.914134 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288236 4.840312 2.737438 2.738095 2.162747 39 H 8.220317 6.865119 5.070726 4.653150 3.404464 40 H 6.953967 6.157773 5.889761 4.632822 3.404749 41 H 4.484972 3.744570 4.035307 2.679169 2.147681 42 H 2.758855 4.154236 6.485945 6.219243 7.373024 43 H 3.082918 4.120043 6.095588 6.159892 7.451870 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912829 13.227968 13.598338 12.712988 11.340645 33 H 11.050853 12.175473 12.169757 11.034484 9.786376 34 H 6.960549 8.219208 8.620555 7.867078 6.541890 35 H 8.145486 8.963316 8.751302 7.671514 6.704284 36 H 6.255140 7.325402 7.327910 6.258909 4.971236 37 H 2.922558 4.252531 5.282343 5.303570 4.304199 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613460 9.736072 9.783915 8.717556 7.449453 43 H 8.518496 9.747285 10.032394 9.151099 7.833154 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458511 4.166984 0.000000 34 H 10.006959 5.504095 6.080830 0.000000 35 H 9.853165 7.879709 6.995829 4.191210 0.000000 36 H 8.646047 6.865148 4.864139 3.963005 5.178578 37 H 6.621961 9.745309 9.770868 5.004837 7.558358 38 H 4.582937 11.781735 11.257329 6.905191 8.589743 39 H 2.675689 14.045564 13.147748 9.024575 9.917572 40 H 2.676309 13.174800 11.220706 8.448177 7.758608 41 H 4.595884 10.705692 8.914598 6.104829 5.946205 42 H 11.092781 5.195702 2.573314 4.785294 6.272450 43 H 11.397379 4.810900 3.530637 4.753896 7.327035 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591458 2.279722 0.000000 39 H 8.314134 4.705906 2.453792 0.000000 40 H 6.590754 6.321161 4.956572 4.303199 0.000000 41 H 4.194863 4.776296 4.296273 4.955355 2.475330 42 H 2.491772 7.491314 8.824385 10.690169 8.997822 43 H 3.227708 6.971440 8.519112 10.597551 9.609855 41 42 43 41 H 0.000000 42 H 6.657816 0.000000 43 H 7.235710 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800138890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458656868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000015 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3243 240. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2463 1707. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001390 -0.000000190 -0.000000052 2 9 -0.000000296 -0.000001674 0.000000024 3 9 -0.000001437 0.000001107 0.000000107 4 8 0.000001068 0.000000601 -0.000000002 5 1 0.000001204 0.000000803 -0.000000183 6 7 -0.000000030 0.000001843 0.000000093 7 7 0.000000812 0.000001649 -0.000000200 8 7 0.000000082 0.000001849 -0.000000093 9 7 0.000000041 -0.000000221 -0.000000066 10 7 -0.000000930 -0.000002048 0.000000015 11 6 0.000000588 0.000001466 -0.000000278 12 6 0.000000062 0.000002125 0.000000338 13 6 0.000000317 0.000001629 0.000000075 14 6 0.000000441 0.000000924 -0.000000177 15 6 -0.000000279 0.000000280 0.000000246 16 6 0.000000006 -0.000000527 -0.000000072 17 6 -0.000000427 -0.000001020 0.000000038 18 6 -0.000001249 -0.000000837 0.000000184 19 6 -0.000001456 -0.000000408 0.000000185 20 6 -0.000000824 0.000000748 -0.000000175 21 6 -0.000000128 0.000000577 0.000000059 22 6 0.000000471 0.000000120 -0.000000121 23 6 0.000001183 -0.000000668 -0.000000010 24 6 0.000000443 -0.000000646 -0.000000041 25 6 0.000000237 -0.000000883 0.000000003 26 6 0.000000612 -0.000001162 -0.000000044 27 6 0.000000409 -0.000001573 -0.000000124 28 6 -0.000000388 -0.000001508 0.000000021 29 6 -0.000000879 -0.000001120 0.000000033 30 6 -0.000000553 -0.000000825 0.000000066 31 6 -0.000000861 -0.000001510 0.000000263 32 1 0.000001005 0.000001442 -0.000000164 33 1 -0.000000691 0.000002398 0.000000011 34 1 0.000000566 -0.000000646 -0.000000045 35 1 -0.000001676 -0.000001281 0.000000190 36 1 -0.000000379 0.000000942 0.000000015 37 1 0.000001644 -0.000001091 -0.000000136 38 1 0.000001239 -0.000001317 -0.000000104 39 1 0.000000700 -0.000001799 -0.000000026 40 1 -0.000001494 -0.000000985 0.000000146 41 1 -0.000000954 -0.000000519 0.000000094 42 1 -0.000000307 0.000001914 0.000000008 43 1 0.000000719 0.000002042 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000072 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 41 DE= 3.64D-12 DEPred=-3.20D-11 R=-1.14D-01 Trust test=-1.14D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00045 0.00154 0.00260 0.00855 0.01084 Eigenvalues --- 0.01214 0.01432 0.01519 0.01588 0.01801 Eigenvalues --- 0.01849 0.01894 0.01947 0.02068 0.02088 Eigenvalues --- 0.02102 0.02132 0.02151 0.02160 0.02189 Eigenvalues --- 0.02205 0.02212 0.02220 0.02266 0.02371 Eigenvalues --- 0.02454 0.02474 0.02529 0.02565 0.02655 Eigenvalues --- 0.02751 0.03448 0.04098 0.05165 0.05687 Eigenvalues --- 0.05748 0.06286 0.06665 0.07136 0.07359 Eigenvalues --- 0.07647 0.08291 0.09044 0.10335 0.12454 Eigenvalues --- 0.12988 0.14440 0.15621 0.15886 0.15960 Eigenvalues --- 0.15980 0.16001 0.16007 0.16016 0.16095 Eigenvalues --- 0.16627 0.17662 0.18373 0.19807 0.21061 Eigenvalues --- 0.21948 0.22392 0.22665 0.22927 0.23716 Eigenvalues --- 0.23961 0.24212 0.24391 0.24903 0.24956 Eigenvalues --- 0.25012 0.25183 0.25903 0.26486 0.26864 Eigenvalues --- 0.29059 0.29515 0.30563 0.31234 0.31856 Eigenvalues --- 0.32369 0.33139 0.34265 0.34823 0.34986 Eigenvalues --- 0.35061 0.35163 0.35226 0.35343 0.35371 Eigenvalues --- 0.35427 0.35456 0.35579 0.35669 0.35756 Eigenvalues --- 0.35966 0.35984 0.36228 0.40047 0.40659 Eigenvalues --- 0.42057 0.42555 0.43671 0.45743 0.46031 Eigenvalues --- 0.46638 0.47825 0.48407 0.48552 0.49685 Eigenvalues --- 0.50019 0.51246 0.52326 0.52668 0.53693 Eigenvalues --- 0.54963 0.56692 0.57514 0.58021 0.61917 Eigenvalues --- 0.64458 0.66737 1.28197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.05279723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.41227 0.06135 0.52638 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55986 0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05237 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98084 0.00000 -0.00000 0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 0.00000 2.79012 R24 2.77283 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R30 2.05751 0.00000 -0.00000 0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 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1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 -0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 -0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 -0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 0.00000 1.92417 A16 1.89026 -0.00000 -0.00000 0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 -0.00000 0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 0.00000 1.87528 A20 1.90546 0.00000 -0.00000 0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13399 D94 -0.00640 -0.00000 -0.00000 0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 -0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.082678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727213 5.241087 7.313616 2 9 0 -1.081346 8.017165 3.886886 3 9 0 3.942473 9.708328 4.066173 4 8 0 3.113860 5.632730 4.849607 5 1 0 3.282121 5.418396 3.910318 6 7 0 5.206223 7.486946 0.927399 7 7 0 4.349415 6.049161 2.434145 8 7 0 4.957284 7.084196 3.061988 9 7 0 2.067187 7.504670 8.473891 10 7 0 -0.540594 9.411103 15.373818 11 6 0 4.522811 6.339681 1.157283 12 6 0 5.457069 7.928637 2.149183 13 6 0 4.960866 7.154010 4.513246 14 6 0 3.562653 6.916476 5.054000 15 6 0 2.450282 8.030529 4.955653 16 6 0 1.092430 7.559630 4.617341 17 6 0 0.153127 8.435573 4.211289 18 6 0 0.395705 9.854149 4.353562 19 6 0 1.685419 10.264665 4.333165 20 6 0 2.693487 9.394609 4.472776 21 6 0 3.119551 7.537862 6.307043 22 6 0 2.338264 6.871693 7.369265 23 6 0 1.066923 5.465428 8.879552 24 6 0 1.346007 6.720200 9.346122 25 6 0 0.942466 7.281828 10.650003 26 6 0 0.409342 6.470499 11.659581 27 6 0 0.024172 7.012973 12.874878 28 6 0 0.174522 8.386488 13.099247 29 6 0 0.712662 9.206920 12.101761 30 6 0 1.092224 8.653156 10.889184 31 6 0 -0.220875 8.953113 14.357195 32 1 0 4.143332 5.700712 0.373296 33 1 0 5.982875 8.833423 2.414365 34 1 0 0.856106 6.508089 4.713492 35 1 0 -0.443160 10.491900 4.627497 36 1 0 3.765458 8.310110 6.711942 37 1 0 0.508859 4.673439 9.356970 38 1 0 0.301242 5.402490 11.506971 39 1 0 -0.386310 6.377559 13.651174 40 1 0 0.829763 10.270159 12.277729 41 1 0 1.509334 9.282314 10.112180 42 1 0 5.360763 8.120024 4.807267 43 1 0 5.603793 6.363878 4.908943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228490 0.000000 3 F 5.950589 5.303860 0.000000 4 O 2.854385 4.920581 4.232123 0.000000 5 H 3.745880 5.078779 4.343255 0.978016 0.000000 6 N 7.611252 6.969449 4.047654 4.816619 4.108390 7 N 5.598050 5.956229 4.027234 2.744899 1.927710 8 N 5.648606 6.165707 2.987356 2.949669 2.510124 9 N 2.566248 5.587176 5.272645 4.211308 5.162829 10 N 9.354082 11.583829 12.167542 11.763934 12.726614 11 C 6.850016 6.455328 4.488453 4.014745 3.157099 12 C 6.914197 6.765968 3.022606 4.249012 3.759428 13 C 4.685922 6.135609 2.785953 2.416374 2.488788 14 C 3.358814 4.913289 2.985717 1.375207 1.905505 15 C 3.723414 3.689829 2.415122 2.490185 2.933926 16 C 3.612270 2.338420 3.611569 2.802332 3.143168 17 C 4.723021 1.343215 4.000013 4.126659 4.357125 18 C 5.640495 2.402910 3.561379 5.045276 5.310722 19 C 5.841333 3.592409 2.339891 4.874625 5.120017 20 C 5.124042 4.060786 1.350449 3.804004 4.058709 21 C 2.868269 4.871799 3.226395 2.398682 3.203569 22 C 1.742228 5.013262 4.640086 2.912945 3.868753 23 C 1.714196 6.004426 7.031330 4.523096 5.440827 24 C 2.542474 6.113707 6.599121 4.952427 5.915336 25 C 3.988977 7.097626 7.631171 6.409296 7.373583 26 C 4.704853 8.064063 8.979220 7.375094 8.331318 27 C 6.080096 9.111233 10.010560 8.709547 9.670587 28 C 6.765938 9.304902 9.876292 9.180383 10.144119 29 C 6.299482 8.492241 8.674892 8.434116 9.383751 30 C 4.982982 7.359421 7.469323 7.048863 7.997743 31 C 8.196719 10.547217 11.126947 10.608470 11.571623 32 H 7.363215 6.708840 5.453317 4.593670 3.651289 33 H 7.417426 7.262081 2.767159 4.940252 4.603733 34 H 3.020724 2.591199 4.492906 2.425331 2.778140 35 H 6.284648 2.660845 4.490305 6.026047 6.335021 36 H 3.733009 5.617675 2.997739 3.325843 4.055209 37 H 2.445794 6.605383 8.070461 5.293637 6.157270 38 H 4.432118 8.173970 9.336181 7.230790 8.160578 39 H 6.776665 9.925357 11.031982 9.501239 10.452831 40 H 7.123160 8.895762 8.799675 9.049853 9.978339 41 H 4.920462 6.860504 6.531145 6.602169 7.519024 42 H 5.269986 6.508337 2.254656 3.352163 3.524778 43 H 4.697977 6.961972 3.828262 2.595740 2.698398 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173335 6.618580 6.149647 0.000000 10 N 15.666120 14.235518 13.682921 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805129 15.400701 12 C 1.323167 2.200120 1.340179 7.188392 14.596597 13 C 3.609618 2.432534 1.452940 4.917627 12.381945 14 C 4.478347 2.869646 2.437465 3.778630 11.382375 15 C 4.910960 3.727000 3.281246 3.577889 10.926550 16 C 5.526685 4.201882 4.193120 3.978210 11.036147 17 C 6.100623 5.144126 5.121234 4.764450 11.226530 18 C 6.362652 5.813255 5.490794 5.029018 11.068830 19 C 5.631255 5.336069 4.736705 4.990885 11.295119 20 C 4.745811 4.253250 3.528896 4.469121 11.370676 21 C 5.770387 4.327602 3.756789 2.409108 9.955506 22 C 7.078231 5.392281 5.045498 1.301669 8.877460 23 C 9.190053 7.256636 7.183270 2.307292 7.767107 24 C 9.293226 7.566120 7.257007 1.377055 6.865373 25 C 10.618415 8.979259 8.586955 2.459699 5.389592 26 C 11.799277 10.040436 9.745717 3.737188 4.831676 27 C 13.031522 11.342203 10.983327 4.876921 3.509229 28 C 13.201556 11.689193 11.194523 5.074810 2.595169 29 C 12.166214 10.800935 10.209812 4.230110 3.509801 30 C 10.840766 9.427501 8.869348 2.846614 4.832445 31 C 14.558931 13.095022 12.565345 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554782 16.146884 33 H 2.151106 3.228110 2.128626 7.335943 14.520221 34 H 5.849459 4.196337 4.458589 4.074371 11.136464 35 H 7.391617 6.893293 6.574805 5.479063 10.800974 36 H 6.017836 4.873648 4.030568 2.576300 9.735623 37 H 10.051802 8.035421 8.076325 3.350236 7.729765 38 H 11.846145 9.956006 9.789004 4.091124 5.632954 39 H 13.942798 12.180176 11.882096 5.839031 3.491947 40 H 12.479170 11.273905 10.588516 4.862955 3.493082 41 H 10.062333 8.801793 8.150171 2.480969 5.648330 42 H 3.934215 3.308021 2.069235 4.966934 12.171479 43 H 4.155964 2.792335 2.085204 5.149548 12.512102 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612650 1.517840 0.000000 15 C 4.645639 4.114295 2.695746 1.577390 0.000000 16 C 5.022727 5.027727 3.891036 2.589656 1.476470 17 C 5.728337 5.713236 4.984770 3.826576 2.448481 18 C 6.292908 5.846734 5.306312 4.376083 2.812364 19 C 5.791590 4.944912 4.520747 3.905635 2.442103 20 C 4.865337 3.896863 3.187935 2.689687 1.467321 21 C 5.470357 4.785865 2.599134 1.467167 1.586473 22 C 6.606360 6.171979 3.887749 2.619463 2.679733 23 C 8.505346 8.404680 6.089231 4.792604 4.887781 24 C 8.791698 8.375982 6.050792 4.834703 4.713024 25 C 10.189124 9.646966 7.336462 6.189840 5.937987 26 C 11.279893 10.865237 8.500215 7.333209 7.179260 27 C 12.569531 12.057999 9.711217 8.584655 8.344792 28 C 12.872744 12.166299 9.906942 8.852478 8.463091 29 C 11.938169 11.099424 8.935728 7.939743 7.447823 30 C 10.575017 9.796143 7.606998 6.570270 6.118723 31 C 14.267805 13.502746 11.269009 10.247557 9.817089 32 H 1.080241 3.137408 4.463141 4.870756 5.412252 33 H 3.151316 1.079551 2.875801 4.061999 4.425156 34 H 5.110744 5.455501 4.160092 2.758282 2.217626 35 H 7.344669 6.893842 6.352799 5.386288 3.812877 36 H 5.942257 4.881172 2.756780 2.175343 2.211878 37 H 9.280250 9.329163 7.031022 5.733448 5.866069 38 H 11.216774 10.978714 8.584411 7.387137 7.378667 39 H 13.423793 12.994103 10.615880 9.476083 9.294657 40 H 12.359271 11.379022 9.330788 8.420104 7.826546 41 H 9.895974 8.990349 6.913090 5.949663 5.389074 42 H 4.146585 2.666705 1.086070 2.177752 2.915635 43 H 3.904365 3.175890 1.092813 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338914 0.000000 21 C 2.639088 3.741355 4.074385 3.659014 2.644538 22 C 3.098135 4.146487 4.665088 4.599604 3.857581 23 C 4.748976 5.607982 6.340031 6.639641 6.124038 24 C 4.809398 5.543642 5.970792 6.148834 5.719935 25 C 6.040917 6.588720 6.823559 7.025079 6.759294 26 C 7.158628 7.707413 8.051533 8.348678 8.088133 27 C 8.344275 8.780558 8.990169 9.289461 9.131963 28 C 8.571405 8.888119 8.870736 9.091454 9.043091 29 C 7.672961 7.947805 7.781642 7.900390 7.884181 30 C 6.366461 6.747113 6.681458 6.777184 6.654629 31 C 9.926295 10.165980 10.063037 10.287628 10.314561 32 H 5.547567 6.175062 6.865732 6.523157 5.705494 33 H 5.512903 6.113361 6.001570 4.919185 3.920722 34 H 1.082050 2.112246 3.396710 3.865782 3.430147 35 H 3.310038 2.181116 1.088788 2.160813 3.326640 36 H 3.477880 4.395218 4.393319 3.715565 2.709082 37 H 5.579851 6.384217 7.203239 7.608200 7.135643 38 H 7.262661 7.902437 8.425999 8.776114 8.434439 39 H 9.230066 9.676665 9.957099 10.306645 10.140549 40 H 8.130038 8.300061 7.946942 7.990511 8.072010 41 H 5.773622 6.113655 5.893118 5.864557 5.763480 42 H 4.309150 5.251117 5.278716 4.281637 2.975032 43 H 4.676243 5.872683 6.294016 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093779 4.721070 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209107 4.270227 2.794424 29 C 6.492890 5.521991 4.950444 3.765428 2.422063 30 C 5.133220 4.137156 3.768404 2.486316 1.400062 31 C 8.829854 7.727398 6.620192 5.705425 4.229637 32 H 6.295444 7.319361 9.048538 9.453888 10.879163 33 H 5.003005 6.456207 8.792532 8.603227 9.779515 34 H 2.953476 3.063026 4.299726 4.663288 5.987345 35 H 4.923426 5.325364 6.754683 6.300179 6.963843 36 H 1.085130 2.130258 4.480272 3.914135 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288237 4.840313 2.737437 2.738095 2.162747 39 H 8.220318 6.865119 5.070725 4.653150 3.404464 40 H 6.953968 6.157773 5.889762 4.632822 3.404749 41 H 4.484972 3.744569 4.035308 2.679169 2.147681 42 H 2.758854 4.154234 6.485942 6.219242 7.373024 43 H 3.082918 4.120041 6.095583 6.159891 7.451871 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912828 13.227966 13.598334 12.712981 11.340639 33 H 11.050869 12.175489 12.169775 11.034505 9.786395 34 H 6.960543 8.219200 8.620547 7.867070 6.541884 35 H 8.145467 8.963293 8.751277 7.671488 6.704261 36 H 6.255142 7.325405 7.327913 6.258911 4.971238 37 H 2.922557 4.252531 5.282343 5.303571 4.304200 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613460 9.736073 9.783917 8.717558 7.449454 43 H 8.518497 9.747288 10.032398 9.151102 7.833156 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006950 5.504090 6.080865 0.000000 35 H 9.853137 7.879696 6.995886 4.191210 0.000000 36 H 8.646051 6.865143 4.864152 3.963005 5.178569 37 H 6.621961 9.745312 9.770880 5.004839 7.558356 38 H 4.582937 11.781737 11.257342 6.905186 8.589726 39 H 2.675689 14.045563 13.147763 9.024567 9.917550 40 H 2.676309 13.174791 11.220728 8.448169 7.758580 41 H 4.595884 10.705685 8.914619 6.104823 5.946182 42 H 11.092783 5.195701 2.573314 4.785296 6.272450 43 H 11.397384 4.810908 3.530620 4.753896 7.327033 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591460 2.279720 0.000000 39 H 8.314137 4.705905 2.453792 0.000000 40 H 6.590757 6.321162 4.956572 4.303199 0.000000 41 H 4.194865 4.776297 4.296273 4.955355 2.475330 42 H 2.491770 7.491309 8.824385 10.690170 8.997825 43 H 3.227709 6.971433 8.519113 10.597553 9.609860 41 42 43 41 H 0.000000 42 H 6.657817 0.000000 43 H 7.235713 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800922655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459440610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000017 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2830. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2042 1913. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001246 -0.000000251 -0.000000150 2 9 -0.000000306 -0.000001702 0.000000023 3 9 -0.000001079 0.000001230 0.000000105 4 8 0.000001100 0.000000744 -0.000000051 5 1 0.000001245 0.000000720 -0.000000193 6 7 -0.000000042 0.000002035 -0.000000099 7 7 0.000001023 0.000001394 -0.000000116 8 7 0.000000233 0.000001736 0.000000025 9 7 0.000000077 -0.000000176 -0.000000026 10 7 -0.000000987 -0.000001945 0.000000138 11 6 0.000000671 0.000001612 -0.000000018 12 6 -0.000000275 0.000002121 0.000000035 13 6 0.000000193 0.000001676 -0.000000032 14 6 0.000000323 0.000000912 -0.000000043 15 6 -0.000000369 0.000000170 -0.000000079 16 6 0.000000051 -0.000000462 0.000000030 17 6 -0.000000325 -0.000000835 0.000000081 18 6 -0.000001414 -0.000001076 0.000000165 19 6 -0.000001635 0.000000144 0.000000109 20 6 -0.000001022 0.000000198 0.000000157 21 6 0.000000058 0.000000479 0.000000055 22 6 0.000000451 0.000000104 -0.000000007 23 6 0.000001228 -0.000000750 -0.000000151 24 6 0.000000516 -0.000000516 -0.000000031 25 6 0.000000175 -0.000000869 0.000000006 26 6 0.000000647 -0.000001221 -0.000000041 27 6 0.000000358 -0.000001345 -0.000000005 28 6 -0.000000438 -0.000001421 0.000000109 29 6 -0.000000929 -0.000001168 0.000000214 30 6 -0.000000594 -0.000000812 0.000000060 31 6 -0.000000681 -0.000001788 -0.000000092 32 1 0.000001073 0.000001442 -0.000000116 33 1 -0.000000756 0.000002445 0.000000044 34 1 0.000000603 -0.000000591 -0.000000051 35 1 -0.000001579 -0.000001355 0.000000122 36 1 -0.000000400 0.000000927 0.000000019 37 1 0.000001617 -0.000001073 -0.000000131 38 1 0.000001237 -0.000001305 -0.000000121 39 1 0.000000705 -0.000001783 -0.000000063 40 1 -0.000001465 -0.000001039 0.000000137 41 1 -0.000000917 -0.000000528 0.000000065 42 1 -0.000000315 0.000001896 0.000000006 43 1 0.000000698 0.000002024 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002445 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000068 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 42 DE= -2.91D-11 DEPred=-3.08D-11 R= 9.44D-01 Trust test= 9.44D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00049 0.00144 0.00368 0.00832 0.00971 Eigenvalues --- 0.01107 0.01483 0.01572 0.01583 0.01804 Eigenvalues --- 0.01857 0.01894 0.01993 0.02085 0.02090 Eigenvalues --- 0.02105 0.02150 0.02151 0.02174 0.02194 Eigenvalues --- 0.02205 0.02212 0.02220 0.02278 0.02375 Eigenvalues --- 0.02453 0.02489 0.02573 0.02605 0.02659 Eigenvalues --- 0.02756 0.03462 0.04543 0.05147 0.05539 Eigenvalues --- 0.05771 0.06164 0.06249 0.06798 0.07445 Eigenvalues --- 0.07683 0.08309 0.09032 0.09827 0.12154 Eigenvalues --- 0.13084 0.14878 0.15703 0.15900 0.15963 Eigenvalues --- 0.15991 0.16001 0.16009 0.16022 0.16113 Eigenvalues --- 0.16551 0.17585 0.18396 0.19829 0.21065 Eigenvalues --- 0.21984 0.22446 0.22781 0.22939 0.23808 Eigenvalues --- 0.23969 0.24236 0.24530 0.24848 0.24984 Eigenvalues --- 0.25022 0.25270 0.25918 0.26144 0.27320 Eigenvalues --- 0.28189 0.29903 0.30151 0.30754 0.31597 Eigenvalues --- 0.32347 0.33218 0.34371 0.34749 0.34990 Eigenvalues --- 0.35058 0.35170 0.35200 0.35336 0.35394 Eigenvalues --- 0.35436 0.35447 0.35581 0.35693 0.35773 Eigenvalues --- 0.35967 0.35982 0.36128 0.39621 0.40487 Eigenvalues --- 0.42050 0.42557 0.44355 0.45802 0.46477 Eigenvalues --- 0.46664 0.47787 0.48393 0.48957 0.49795 Eigenvalues --- 0.50486 0.51295 0.52252 0.52901 0.53684 Eigenvalues --- 0.55538 0.56666 0.57550 0.58047 0.61208 Eigenvalues --- 0.64305 0.66320 1.28346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.73431565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44755 0.55245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 -0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50042 0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 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0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.708508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727192 5.241095 7.313607 2 9 0 -1.081350 8.017155 3.886876 3 9 0 3.942462 9.708332 4.066164 4 8 0 3.113862 5.632732 4.849607 5 1 0 3.282133 5.418393 3.910320 6 7 0 5.206229 7.486945 0.927403 7 7 0 4.349440 6.049151 2.434152 8 7 0 4.957290 7.084197 3.061993 9 7 0 2.067184 7.504671 8.473890 10 7 0 -0.540568 9.411098 15.373830 11 6 0 4.522834 6.339670 1.157289 12 6 0 5.457065 7.928644 2.149187 13 6 0 4.960866 7.154017 4.513250 14 6 0 3.562651 6.916479 5.053999 15 6 0 2.450277 8.030528 4.955647 16 6 0 1.092428 7.559625 4.617331 17 6 0 0.153121 8.435565 4.211283 18 6 0 0.395694 9.854143 4.353563 19 6 0 1.685406 10.264660 4.333165 20 6 0 2.693478 9.394609 4.472771 21 6 0 3.119543 7.537865 6.307041 22 6 0 2.338255 6.871697 7.369261 23 6 0 1.066905 5.465435 8.879544 24 6 0 1.345999 6.720203 9.346118 25 6 0 0.942464 7.281830 10.650003 26 6 0 0.409330 6.470502 11.659576 27 6 0 0.024165 7.012975 12.874876 28 6 0 0.174534 8.386486 13.099252 29 6 0 0.712685 9.206917 12.101771 30 6 0 1.092239 8.653154 10.889191 31 6 0 -0.220855 8.953110 14.357204 32 1 0 4.143368 5.700693 0.373302 33 1 0 5.982856 8.833439 2.414367 34 1 0 0.856108 6.508082 4.713476 35 1 0 -0.443171 10.491890 4.627503 36 1 0 3.765447 8.310116 6.711941 37 1 0 0.508836 4.673448 9.356960 38 1 0 0.301215 5.402495 11.506961 39 1 0 -0.386325 6.377562 13.651169 40 1 0 0.829800 10.270153 12.277745 41 1 0 1.509358 9.282311 10.112190 42 1 0 5.360757 8.120033 4.807270 43 1 0 5.603795 6.363889 4.908953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228471 0.000000 3 F 5.950590 5.303858 0.000000 4 O 2.854388 4.920583 4.232125 0.000000 5 H 3.745883 5.078789 4.343259 0.978016 0.000000 6 N 7.611251 6.969451 4.047652 4.816615 4.108387 7 N 5.598056 5.956251 4.027245 2.744901 1.927712 8 N 5.648609 6.165713 2.987360 2.949668 2.510122 9 N 2.566248 5.587182 5.272651 4.211309 5.162832 10 N 9.354082 11.583852 12.167548 11.763935 12.726617 11 C 6.850017 6.455345 4.488460 4.014745 3.157098 12 C 6.914196 6.765964 3.022600 4.249009 3.759425 13 C 4.685927 6.135611 2.785958 2.416374 2.488786 14 C 3.358817 4.913289 2.985719 1.375207 1.905506 15 C 3.723408 3.689830 2.415124 2.490184 2.933929 16 C 3.612258 2.338420 3.611569 2.802332 3.143174 17 C 4.723003 1.343215 4.000012 4.126660 4.357134 18 C 5.640476 2.402910 3.561380 5.045277 5.310732 19 C 5.841318 3.592408 2.339891 4.874624 5.120023 20 C 5.124036 4.060786 1.350449 3.804005 4.058714 21 C 2.868269 4.871798 3.226400 2.398683 3.203571 22 C 1.742228 5.013260 4.640090 2.912946 3.868756 23 C 1.714196 6.004416 7.031332 4.523098 5.440831 24 C 2.542474 6.113709 6.599126 4.952429 5.915339 25 C 3.988977 7.097634 7.631176 6.409297 7.373586 26 C 4.704853 8.064063 8.979225 7.375095 8.331320 27 C 6.080096 9.111239 10.010565 8.709549 9.670590 28 C 6.765938 9.304919 9.876297 9.180385 10.144123 29 C 6.299482 8.492266 8.674898 8.434117 9.383754 30 C 4.982982 7.359443 7.469329 7.048864 7.997747 31 C 8.196719 10.547237 11.126953 10.608471 11.571626 32 H 7.363218 6.708866 5.453326 4.593670 3.651290 33 H 7.417423 7.262066 2.767142 4.940247 4.603728 34 H 3.020716 2.591199 4.492905 2.425330 2.778143 35 H 6.284622 2.660848 4.490306 6.026046 6.335030 36 H 3.733012 5.617673 2.997746 3.325843 4.055210 37 H 2.445794 6.605368 8.070463 5.293640 6.157273 38 H 4.432118 8.173960 9.336186 7.230792 8.160581 39 H 6.776666 9.925358 11.031987 9.501241 10.452833 40 H 7.123160 8.895795 8.799680 9.049854 9.978342 41 H 4.920462 6.860533 6.531151 6.602170 7.519028 42 H 5.269991 6.508337 2.254660 3.352163 3.524777 43 H 4.697986 6.961975 3.828266 2.595742 2.698396 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173334 6.618586 6.149646 0.000000 10 N 15.666118 14.235524 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805133 15.400706 12 C 1.323167 2.200121 1.340179 7.188388 14.596590 13 C 3.609618 2.432534 1.452940 4.917624 12.381937 14 C 4.478345 2.869651 2.437465 3.778631 11.382374 15 C 4.910957 3.727011 3.281247 3.577893 10.926557 16 C 5.526682 4.201896 4.193122 3.978218 11.036163 17 C 6.100626 5.144148 5.121240 4.764454 11.226545 18 C 6.362660 5.813279 5.490803 5.029016 11.068837 19 C 5.631262 5.336089 4.736713 4.990882 11.295123 20 C 4.745812 4.253266 3.528901 4.469124 11.370682 21 C 5.770386 4.327608 3.756789 2.409107 9.955504 22 C 7.078230 5.392286 5.045499 1.301669 8.877460 23 C 9.190052 7.256642 7.183272 2.307292 7.767108 24 C 9.293225 7.566126 7.257007 1.377055 6.865373 25 C 10.618413 8.979265 8.586954 2.459699 5.389592 26 C 11.799276 10.040441 9.745717 3.737188 4.831676 27 C 13.031520 11.342208 10.983326 4.876921 3.509229 28 C 13.201554 11.689198 11.194520 5.074810 2.595169 29 C 12.166212 10.800941 10.209809 4.230109 3.509801 30 C 10.840764 9.427507 8.869344 2.846613 4.832445 31 C 14.558929 13.095028 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131392 8.554789 16.146894 33 H 2.151106 3.228110 2.128627 7.335935 14.520207 34 H 5.849450 4.196344 4.458587 4.074385 11.136487 35 H 7.391628 6.893319 6.574813 5.479056 10.800978 36 H 6.017835 4.873652 4.030569 2.576297 9.735617 37 H 10.051801 8.035427 8.076328 3.350237 7.729766 38 H 11.846144 9.956011 9.789006 4.091125 5.632954 39 H 13.942797 12.180180 11.882096 5.839032 3.491947 40 H 12.479168 11.273910 10.588511 4.862954 3.493082 41 H 10.062331 8.801799 8.150167 2.480967 5.648330 42 H 3.934215 3.308022 2.069235 4.966931 12.171469 43 H 4.155966 2.792330 2.085204 5.149542 12.512087 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612646 1.517840 0.000000 15 C 4.645645 4.114289 2.695745 1.577388 0.000000 16 C 5.022735 5.027720 3.891036 2.589656 1.476470 17 C 5.728354 5.713232 4.984773 3.826577 2.448481 18 C 6.292931 5.846734 5.306315 4.376083 2.812364 19 C 5.791609 4.944910 4.520749 3.905633 2.442102 20 C 4.865349 3.896859 3.187937 2.689687 1.467322 21 C 5.470361 4.785861 2.599133 1.467167 1.586473 22 C 6.606363 6.171976 3.887749 2.619464 2.679733 23 C 8.505349 8.404678 6.089233 4.792606 4.887779 24 C 8.791702 8.375978 6.050791 4.834704 4.713026 25 C 10.189128 9.646961 7.336458 6.189840 5.937991 26 C 11.279896 10.865233 8.500214 7.333210 7.179262 27 C 12.569535 12.057995 9.711214 8.584655 8.344795 28 C 12.872749 12.166293 9.906936 8.852477 8.463097 29 C 11.938175 11.099416 8.935719 7.939742 7.447832 30 C 10.575023 9.796136 7.606990 6.570269 6.118731 31 C 14.267810 13.502740 11.269001 10.247556 9.817096 32 H 1.080241 3.137409 4.463141 4.870759 5.412262 33 H 3.151316 1.079551 2.875802 4.061993 4.425142 34 H 5.110744 5.455490 4.160091 2.758282 2.217626 35 H 7.344694 6.893843 6.352800 5.386286 3.812876 36 H 5.942260 4.881169 2.756779 2.175344 2.211878 37 H 9.280253 9.329162 7.031025 5.733450 5.866067 38 H 11.216776 10.978713 8.584413 7.387139 7.378667 39 H 13.423796 12.994100 10.615879 9.476084 9.294660 40 H 12.359278 11.379013 9.330776 8.420102 7.826556 41 H 9.895981 8.990340 6.913080 5.949661 5.389084 42 H 4.146586 2.666704 1.086070 2.177752 2.915634 43 H 3.904363 3.175893 1.092813 2.119590 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353625 0.000000 20 C 2.439556 2.727922 2.346316 1.338913 0.000000 21 C 2.639089 3.741354 4.074380 3.659009 2.644537 22 C 3.098136 4.146483 4.665079 4.599597 3.857581 23 C 4.748972 5.607971 6.340015 6.639629 6.124035 24 C 4.809403 5.543642 5.970785 6.148827 5.719936 25 C 6.040926 6.588724 6.823555 7.025075 6.759296 26 C 7.158632 7.707411 8.051524 8.348671 8.088133 27 C 8.344283 8.780560 8.990164 9.289457 9.131965 28 C 8.571418 8.888131 8.870739 9.091455 9.043095 29 C 7.672979 7.947823 7.781652 7.900395 7.884187 30 C 6.366477 6.747129 6.681466 6.777188 6.654635 31 C 9.926310 10.165994 10.063042 10.287631 10.314566 32 H 5.547581 6.175087 6.865762 6.523181 5.705510 33 H 5.512889 6.113347 6.001558 4.919172 3.920707 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395216 4.393313 3.715560 2.709082 37 H 5.579846 6.384204 7.203220 7.608186 7.135638 38 H 7.262659 7.902428 8.425983 8.776103 8.434437 39 H 9.230070 9.676664 9.957090 10.306639 10.140550 40 H 8.130060 8.300085 7.946960 7.990522 8.072019 41 H 5.773643 6.113678 5.893134 5.864566 5.763489 42 H 4.309150 5.251117 5.278716 4.281636 2.975031 43 H 4.676244 5.872685 6.294017 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093779 4.721071 3.028389 2.508343 1.400615 27 C 7.279651 5.973840 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209107 4.270227 2.794424 29 C 6.492888 5.521991 4.950444 3.765428 2.422063 30 C 5.133218 4.137155 3.768404 2.486315 1.400062 31 C 8.829853 7.727397 6.620193 5.705425 4.229637 32 H 6.295449 7.319367 9.048543 9.453894 10.879171 33 H 5.002998 6.456200 8.792528 8.603220 9.779506 34 H 2.953479 3.063032 4.299729 4.663300 5.987361 35 H 4.923418 5.325351 6.754659 6.300165 6.963833 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482818 1.080098 2.211372 2.943407 38 H 6.288238 4.840314 2.737437 2.738095 2.162747 39 H 8.220318 6.865120 5.070725 4.653150 3.404464 40 H 6.953965 6.157772 5.889762 4.632822 3.404749 41 H 4.484969 3.744568 4.035309 2.679169 2.147681 42 H 2.758854 4.154234 6.485944 6.219241 7.373020 43 H 3.082917 4.120041 6.095587 6.159888 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912834 13.227973 13.598343 12.712992 11.340650 33 H 11.050862 12.175481 12.169764 11.034490 9.786382 34 H 6.960555 8.219215 8.620567 7.867094 6.541907 35 H 8.145450 8.963281 8.751275 7.671495 6.704265 36 H 6.255141 7.325403 7.327908 6.258904 4.971231 37 H 2.922557 4.252531 5.282344 5.303572 4.304201 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613459 9.736070 9.783909 8.717547 7.449445 43 H 8.518494 9.747282 10.032386 9.151087 7.833142 31 32 33 34 35 31 C 0.000000 32 H 15.005805 0.000000 33 H 13.458518 4.166984 0.000000 34 H 10.006972 5.504096 6.080849 0.000000 35 H 9.853138 7.879730 6.995874 4.191210 0.000000 36 H 8.646045 6.865148 4.864145 3.963008 5.178560 37 H 6.621963 9.745316 9.770876 5.004840 7.558329 38 H 4.582937 11.781741 11.257339 6.905191 8.589702 39 H 2.675690 14.045569 13.147757 9.024579 9.917533 40 H 2.676308 13.174804 11.220711 8.448197 7.758596 41 H 4.595884 10.705697 8.914603 6.104850 5.946195 42 H 11.092774 5.195702 2.573313 4.785295 6.272448 43 H 11.397371 4.810905 3.530627 4.753897 7.327033 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591462 2.279719 0.000000 39 H 8.314136 4.705905 2.453792 0.000000 40 H 6.590747 6.321163 4.956572 4.303199 0.000000 41 H 4.194854 4.776299 4.296273 4.955355 2.475330 42 H 2.491770 7.491313 8.824388 10.690168 8.997810 43 H 3.227706 6.971439 8.519116 10.597550 9.609840 41 42 43 41 H 0.000000 42 H 6.657803 0.000000 43 H 7.235695 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798161372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456679388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2496 1744. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001379 -0.000000342 -0.000000097 2 9 -0.000000270 -0.000001676 0.000000058 3 9 -0.000001244 0.000001080 0.000000117 4 8 0.000001160 0.000000664 -0.000000191 5 1 0.000001180 0.000000831 -0.000000038 6 7 0.000000178 0.000002103 -0.000000160 7 7 0.000000611 0.000001480 0.000000104 8 7 0.000000336 0.000001627 -0.000000207 9 7 0.000000033 -0.000000078 0.000000072 10 7 -0.000001029 -0.000001919 0.000000118 11 6 0.000000805 0.000001768 0.000000099 12 6 -0.000000278 0.000001989 -0.000000102 13 6 0.000000195 0.000001808 -0.000000093 14 6 0.000000309 0.000000523 0.000000070 15 6 -0.000000140 0.000000664 -0.000000123 16 6 0.000000039 -0.000000537 0.000000013 17 6 -0.000000547 -0.000000951 0.000000068 18 6 -0.000001308 -0.000000972 0.000000070 19 6 -0.000001381 0.000000116 0.000000147 20 6 -0.000001105 0.000000168 0.000000149 21 6 0.000000071 0.000000540 -0.000000009 22 6 0.000000309 0.000000023 -0.000000044 23 6 0.000001215 -0.000000686 -0.000000133 24 6 0.000000519 -0.000000598 -0.000000056 25 6 0.000000205 -0.000000848 -0.000000025 26 6 0.000000654 -0.000001253 -0.000000074 27 6 0.000000333 -0.000001545 0.000000016 28 6 -0.000000449 -0.000001427 0.000000029 29 6 -0.000000887 -0.000001023 0.000000079 30 6 -0.000000549 -0.000000849 0.000000044 31 6 -0.000000682 -0.000001764 0.000000115 32 1 0.000001015 0.000001477 -0.000000077 33 1 -0.000000712 0.000002323 0.000000044 34 1 0.000000593 -0.000000627 -0.000000054 35 1 -0.000001668 -0.000001355 0.000000168 36 1 -0.000000437 0.000000915 0.000000035 37 1 0.000001677 -0.000001038 -0.000000175 38 1 0.000001244 -0.000001254 -0.000000092 39 1 0.000000711 -0.000001772 -0.000000057 40 1 -0.000001490 -0.000001036 0.000000141 41 1 -0.000000948 -0.000000533 0.000000101 42 1 -0.000000301 0.000001944 0.000000025 43 1 0.000000658 0.000002043 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000056 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 43 DE= 3.64D-12 DEPred=-1.71D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00134 0.00156 0.00247 0.00845 0.01072 Eigenvalues --- 0.01216 0.01473 0.01546 0.01595 0.01803 Eigenvalues --- 0.01848 0.01893 0.01979 0.02079 0.02085 Eigenvalues --- 0.02102 0.02127 0.02151 0.02160 0.02189 Eigenvalues --- 0.02205 0.02212 0.02218 0.02286 0.02366 Eigenvalues --- 0.02446 0.02484 0.02564 0.02596 0.02652 Eigenvalues --- 0.02800 0.03475 0.04515 0.05059 0.05606 Eigenvalues --- 0.05681 0.06150 0.06444 0.06712 0.07374 Eigenvalues --- 0.07607 0.08286 0.09020 0.09961 0.12123 Eigenvalues --- 0.13116 0.14449 0.15562 0.15885 0.15958 Eigenvalues --- 0.15978 0.16001 0.16008 0.16022 0.16102 Eigenvalues --- 0.16585 0.17634 0.18377 0.19422 0.21081 Eigenvalues --- 0.21593 0.22137 0.22532 0.22962 0.23504 Eigenvalues --- 0.23964 0.24213 0.24458 0.24787 0.24896 Eigenvalues --- 0.24995 0.25197 0.25818 0.25950 0.27248 Eigenvalues --- 0.28427 0.29755 0.30156 0.30714 0.31549 Eigenvalues --- 0.32345 0.33156 0.34333 0.34831 0.34986 Eigenvalues --- 0.35036 0.35158 0.35196 0.35336 0.35388 Eigenvalues --- 0.35427 0.35445 0.35557 0.35671 0.35767 Eigenvalues --- 0.35970 0.35985 0.36287 0.40029 0.40531 Eigenvalues --- 0.42012 0.42460 0.42658 0.45815 0.46485 Eigenvalues --- 0.46657 0.47825 0.48355 0.48800 0.49792 Eigenvalues --- 0.50314 0.51317 0.52156 0.52551 0.53634 Eigenvalues --- 0.54721 0.56592 0.57588 0.57973 0.60404 Eigenvalues --- 0.64444 0.66114 1.28206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.74327812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64068 0.35932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.523701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727203 5.241091 7.313612 2 9 0 -1.081348 8.017153 3.886876 3 9 0 3.942466 9.708332 4.066174 4 8 0 3.113864 5.632731 4.849609 5 1 0 3.282129 5.418396 3.910320 6 7 0 5.206226 7.486947 0.927402 7 7 0 4.349427 6.049159 2.434150 8 7 0 4.957287 7.084199 3.061991 9 7 0 2.067186 7.504670 8.473892 10 7 0 -0.540578 9.411101 15.373825 11 6 0 4.522822 6.339678 1.157287 12 6 0 5.457067 7.928642 2.149185 13 6 0 4.960866 7.154017 4.513249 14 6 0 3.562653 6.916478 5.054001 15 6 0 2.450278 8.030528 4.955650 16 6 0 1.092429 7.559624 4.617334 17 6 0 0.153124 8.435564 4.211281 18 6 0 0.395696 9.854141 4.353556 19 6 0 1.685409 10.264661 4.333162 20 6 0 2.693479 9.394609 4.472773 21 6 0 3.119546 7.537864 6.307042 22 6 0 2.338259 6.871695 7.369263 23 6 0 1.066914 5.465432 8.879548 24 6 0 1.346003 6.720202 9.346121 25 6 0 0.942466 7.281829 10.650004 26 6 0 0.409327 6.470502 11.659575 27 6 0 0.024161 7.012976 12.874874 28 6 0 0.174530 8.386487 13.099251 29 6 0 0.712685 9.206917 12.101771 30 6 0 1.092243 8.653153 10.889192 31 6 0 -0.220862 8.953112 14.357201 32 1 0 4.143349 5.700704 0.373300 33 1 0 5.982865 8.833433 2.414365 34 1 0 0.856108 6.508082 4.713484 35 1 0 -0.443171 10.491889 4.627489 36 1 0 3.765449 8.310116 6.711942 37 1 0 0.508848 4.673443 9.356966 38 1 0 0.301211 5.402496 11.506961 39 1 0 -0.386333 6.377564 13.651166 40 1 0 0.829801 10.270153 12.277745 41 1 0 1.509364 9.282309 10.112192 42 1 0 5.360759 8.120032 4.807269 43 1 0 5.603795 6.363887 4.908949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228479 0.000000 3 F 5.950587 5.303860 0.000000 4 O 2.854387 4.920582 4.232124 0.000000 5 H 3.745882 5.078781 4.343258 0.978016 0.000000 6 N 7.611252 6.969447 4.047658 4.816618 4.108389 7 N 5.598052 5.956234 4.027241 2.744899 1.927710 8 N 5.648608 6.165707 2.987360 2.949668 2.510123 9 N 2.566248 5.587183 5.272644 4.211308 5.162830 10 N 9.354082 11.583847 12.167539 11.763935 12.726615 11 C 6.850016 6.455331 4.488459 4.014745 3.157098 12 C 6.914197 6.765964 3.022608 4.249011 3.759427 13 C 4.685926 6.135609 2.785954 2.416374 2.488787 14 C 3.358816 4.913289 2.985717 1.375207 1.905505 15 C 3.723410 3.689829 2.415122 2.490185 2.933927 16 C 3.612263 2.338420 3.611569 2.802332 3.143169 17 C 4.723012 1.343215 4.000013 4.126659 4.357127 18 C 5.640486 2.402910 3.561379 5.045276 5.310724 19 C 5.841326 3.592410 2.339891 4.874626 5.120020 20 C 5.124038 4.060785 1.350449 3.804005 4.058711 21 C 2.868269 4.871799 3.226394 2.398682 3.203570 22 C 1.742228 5.013263 4.640085 2.912946 3.868754 23 C 1.714196 6.004422 7.031328 4.523097 5.440829 24 C 2.542474 6.113711 6.599119 4.952428 5.915337 25 C 3.988977 7.097635 7.631169 6.409296 7.373584 26 C 4.704853 8.064062 8.979218 7.375095 8.331319 27 C 6.080096 9.111237 10.010558 8.709548 9.670588 28 C 6.765939 9.304917 9.876289 9.180384 10.144121 29 C 6.299483 8.492266 8.674890 8.434116 9.383752 30 C 4.982983 7.359444 7.469321 7.048863 7.997744 31 C 8.196719 10.547234 11.126944 10.608470 11.571624 32 H 7.363215 6.708845 5.453324 4.593669 3.651289 33 H 7.417426 7.262073 2.767156 4.940250 4.603731 34 H 3.020718 2.591199 4.492907 2.425331 2.778140 35 H 6.284637 2.660845 4.490305 6.026047 6.335023 36 H 3.733011 5.617674 2.997738 3.325843 4.055210 37 H 2.445793 6.605376 8.070459 5.293638 6.157271 38 H 4.432119 8.173958 9.336180 7.230792 8.160580 39 H 6.776666 9.925354 11.031980 9.501241 10.452832 40 H 7.123160 8.895795 8.799672 9.049853 9.978340 41 H 4.920462 6.860537 6.531142 6.602168 7.519025 42 H 5.269989 6.508336 2.254656 3.352163 3.524778 43 H 4.697983 6.961972 3.828263 2.595741 2.698398 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173335 6.618581 6.149646 0.000000 10 N 15.666119 14.235519 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400702 12 C 1.323167 2.200120 1.340179 7.188390 14.596593 13 C 3.609618 2.432534 1.452940 4.917625 12.381940 14 C 4.478347 2.869647 2.437465 3.778630 11.382374 15 C 4.910959 3.727003 3.281246 3.577892 10.926554 16 C 5.526682 4.201885 4.193119 3.978216 11.036158 17 C 6.100622 5.144131 5.121234 4.764456 11.226543 18 C 6.362652 5.813261 5.490795 5.029021 11.068840 19 C 5.631257 5.336076 4.736708 4.990886 11.295124 20 C 4.745812 4.253256 3.528898 4.469123 11.370678 21 C 5.770387 4.327603 3.756789 2.409107 9.955505 22 C 7.078231 5.392282 5.045499 1.301669 8.877460 23 C 9.190053 7.256638 7.183271 2.307292 7.767108 24 C 9.293226 7.566122 7.257007 1.377055 6.865373 25 C 10.618415 8.979261 8.586954 2.459699 5.389592 26 C 11.799278 10.040438 9.745718 3.737189 4.831676 27 C 13.031522 11.342205 10.983328 4.876922 3.509229 28 C 13.201555 11.689194 11.194521 5.074810 2.595169 29 C 12.166213 10.800936 10.209808 4.230109 3.509801 30 C 10.840764 9.427501 8.869344 2.846613 4.832445 31 C 14.558930 13.095023 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146887 33 H 2.151105 3.228110 2.128626 7.335940 14.520214 34 H 5.849455 4.196338 4.458588 4.074379 11.136477 35 H 7.391618 6.893300 6.574806 5.479067 10.800987 36 H 6.017836 4.873649 4.030569 2.576297 9.735618 37 H 10.051802 8.035423 8.076327 3.350236 7.729767 38 H 11.846146 9.956009 9.789008 4.091126 5.632954 39 H 13.942799 12.180178 11.882097 5.839032 3.491947 40 H 12.479168 11.273904 10.588511 4.862953 3.493082 41 H 10.062331 8.801793 8.150165 2.480966 5.648330 42 H 3.934215 3.308021 2.069235 4.966932 12.171473 43 H 4.155965 2.792333 2.085204 5.149545 12.512093 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054504 3.612649 1.517840 0.000000 15 C 4.645640 4.114292 2.695745 1.577390 0.000000 16 C 5.022728 5.027723 3.891035 2.589656 1.476470 17 C 5.728340 5.713232 4.984770 3.826576 2.448480 18 C 6.292913 5.846732 5.306312 4.376083 2.812364 19 C 5.791597 4.944911 4.520748 3.905635 2.442103 20 C 4.865341 3.896862 3.187936 2.689688 1.467321 21 C 5.470358 4.785864 2.599134 1.467167 1.586474 22 C 6.606361 6.171978 3.887749 2.619463 2.679734 23 C 8.505347 8.404679 6.089233 4.792605 4.887780 24 C 8.791699 8.375981 6.050792 4.834703 4.713026 25 C 10.189125 9.646964 7.336460 6.189840 5.937989 26 C 11.279894 10.865237 8.500217 7.333210 7.179261 27 C 12.569532 12.057998 9.711217 8.584655 8.344793 28 C 12.872745 12.166296 9.906938 8.852477 8.463095 29 C 11.938171 11.099419 8.935721 7.939741 7.447829 30 C 10.575019 9.796139 7.606991 6.570268 6.118729 31 C 14.267807 13.502743 11.269004 10.247556 9.817093 32 H 1.080241 3.137408 4.463141 4.870757 5.412254 33 H 3.151315 1.079551 2.875801 4.061997 4.425150 34 H 5.110742 5.455496 4.160091 2.758282 2.217626 35 H 7.344674 6.893840 6.352799 5.386288 3.812877 36 H 5.942258 4.881172 2.756780 2.175344 2.211878 37 H 9.280251 9.329163 7.031024 5.733449 5.866068 38 H 11.216775 10.978717 8.584417 7.387140 7.378666 39 H 13.423794 12.994104 10.615882 9.476084 9.294658 40 H 12.359273 11.379015 9.330777 8.420101 7.826554 41 H 9.895976 8.990342 6.913079 5.949660 5.389082 42 H 4.146585 2.666705 1.086070 2.177752 2.915635 43 H 3.904364 3.175891 1.092813 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783812 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346314 1.338914 0.000000 21 C 2.639089 3.741355 4.074384 3.659013 2.644537 22 C 3.098137 4.146487 4.665086 4.599603 3.857581 23 C 4.748974 5.607978 6.340024 6.639636 6.124035 24 C 4.809402 5.543645 5.970792 6.148833 5.719935 25 C 6.040924 6.588726 6.823562 7.025080 6.759295 26 C 7.158629 7.707412 8.051529 8.348674 8.088132 27 C 8.344279 8.780560 8.990168 9.289459 9.131962 28 C 8.571415 8.888131 8.870744 9.091458 9.043093 29 C 7.672976 7.947824 7.781658 7.900398 7.884185 30 C 6.366475 6.747131 6.681474 6.777193 6.654634 31 C 9.926306 10.165992 10.063046 10.287633 10.314563 32 H 5.547569 6.175067 6.865740 6.523165 5.705500 33 H 5.512897 6.113354 6.001564 4.919180 3.920717 34 H 1.082050 2.112246 3.396710 3.865782 3.430147 35 H 3.310037 2.181116 1.088788 2.160813 3.326640 36 H 3.477881 4.395217 4.393317 3.715563 2.709081 37 H 5.579848 6.384212 7.203231 7.608194 7.135639 38 H 7.262656 7.902428 8.425988 8.776106 8.434435 39 H 9.230066 9.676663 9.957093 10.306641 10.140547 40 H 8.130057 8.300087 7.946966 7.990525 8.072017 41 H 5.773642 6.113682 5.893143 5.864572 5.763487 42 H 4.309150 5.251116 5.278715 4.281636 2.975031 43 H 4.676243 5.872683 6.294016 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409633 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270227 2.794424 29 C 6.492887 5.521990 4.950445 3.765428 2.422063 30 C 5.133218 4.137155 3.768405 2.486316 1.400062 31 C 8.829853 7.727398 6.620193 5.705426 4.229637 32 H 6.295445 7.319363 9.048539 9.453890 10.879166 33 H 5.003003 6.456205 8.792531 8.603224 9.779512 34 H 2.953477 3.063029 4.299727 4.663294 5.987354 35 H 4.923425 5.325362 6.754675 6.300179 6.963846 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288239 4.840315 2.737436 2.738096 2.162747 39 H 8.220318 6.865120 5.070725 4.653150 3.404464 40 H 6.953964 6.157772 5.889763 4.632822 3.404749 41 H 4.484968 3.744568 4.035309 2.679169 2.147681 42 H 2.758854 4.154235 6.485944 6.219241 7.373022 43 H 3.082918 4.120042 6.095586 6.159890 7.451867 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912830 13.227968 13.598337 12.712985 11.340643 33 H 11.050868 12.175487 12.169770 11.034496 9.786388 34 H 6.960547 8.219206 8.620559 7.867087 6.541900 35 H 8.145461 8.963291 8.751286 7.671508 6.704280 36 H 6.255143 7.325404 7.327909 6.258904 4.971230 37 H 2.922557 4.252531 5.282344 5.303573 4.304202 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736073 9.783912 8.717549 7.449446 43 H 8.518499 9.747287 10.032391 9.151091 7.833145 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458525 4.166984 0.000000 34 H 10.006963 5.504090 6.080859 0.000000 35 H 9.853149 7.879704 6.995880 4.191209 0.000000 36 H 8.646046 6.865145 4.864150 3.963006 5.178567 37 H 6.621963 9.745312 9.770879 5.004839 7.558346 38 H 4.582937 11.781738 11.257345 6.905183 8.589712 39 H 2.675689 14.045565 13.147763 9.024570 9.917542 40 H 2.676308 13.174797 11.220717 8.448190 7.758610 41 H 4.595884 10.705690 8.914609 6.104844 5.946213 42 H 11.092778 5.195701 2.573314 4.785295 6.272449 43 H 11.397376 4.810907 3.530623 4.753896 7.327033 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591464 2.279717 0.000000 39 H 8.314138 4.705904 2.453792 0.000000 40 H 6.590747 6.321165 4.956572 4.303199 0.000000 41 H 4.194852 4.776300 4.296273 4.955355 2.475330 42 H 2.491771 7.491312 8.824392 10.690172 8.997811 43 H 3.227709 6.971438 8.519121 10.597556 9.609843 41 42 43 41 H 0.000000 42 H 6.657803 0.000000 43 H 7.235696 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799362828 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457880835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000011 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1960 1841. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001256 -0.000000274 -0.000000118 2 9 -0.000000300 -0.000001689 0.000000011 3 9 -0.000001241 0.000001112 0.000000041 4 8 0.000001051 0.000000669 -0.000000171 5 1 0.000001229 0.000000778 -0.000000048 6 7 0.000000032 0.000001990 -0.000000041 7 7 0.000000919 0.000001471 -0.000000177 8 7 0.000000244 0.000001887 -0.000000098 9 7 0.000000074 -0.000000134 0.000000011 10 7 -0.000000958 -0.000001976 0.000000090 11 6 0.000000587 0.000001471 -0.000000105 12 6 -0.000000201 0.000002171 0.000000188 13 6 0.000000214 0.000001696 0.000000030 14 6 0.000000363 0.000000887 -0.000000114 15 6 -0.000000195 0.000000149 0.000000145 16 6 -0.000000058 -0.000000424 -0.000000024 17 6 -0.000000420 -0.000001076 0.000000045 18 6 -0.000001307 -0.000000679 0.000000156 19 6 -0.000001641 -0.000000296 0.000000109 20 6 -0.000000876 0.000000576 0.000000097 21 6 0.000000039 0.000000577 0.000000008 22 6 0.000000441 0.000000118 -0.000000070 23 6 0.000001196 -0.000000710 -0.000000095 24 6 0.000000483 -0.000000594 -0.000000027 25 6 0.000000176 -0.000000862 -0.000000012 26 6 0.000000668 -0.000001254 -0.000000093 27 6 0.000000327 -0.000001585 0.000000013 28 6 -0.000000384 -0.000001502 -0.000000050 29 6 -0.000000850 -0.000000976 0.000000048 30 6 -0.000000590 -0.000000861 0.000000028 31 6 -0.000000804 -0.000001636 0.000000236 32 1 0.000001050 0.000001434 -0.000000109 33 1 -0.000000719 0.000002374 0.000000064 34 1 0.000000608 -0.000000631 -0.000000086 35 1 -0.000001602 -0.000001368 0.000000228 36 1 -0.000000386 0.000000894 0.000000013 37 1 0.000001652 -0.000001057 -0.000000152 38 1 0.000001247 -0.000001264 -0.000000091 39 1 0.000000714 -0.000001782 -0.000000050 40 1 -0.000001479 -0.000001025 0.000000146 41 1 -0.000000946 -0.000000526 0.000000104 42 1 -0.000000307 0.000001873 0.000000001 43 1 0.000000693 0.000002052 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000040 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 44 DE= -1.41D-11 DEPred=-7.52D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00114 0.00170 0.00326 0.00941 0.01037 Eigenvalues --- 0.01132 0.01472 0.01552 0.01584 0.01804 Eigenvalues --- 0.01842 0.01895 0.01984 0.02084 0.02089 Eigenvalues --- 0.02105 0.02149 0.02151 0.02172 0.02193 Eigenvalues --- 0.02205 0.02212 0.02217 0.02282 0.02367 Eigenvalues --- 0.02451 0.02469 0.02568 0.02582 0.02661 Eigenvalues --- 0.02747 0.03481 0.04646 0.05074 0.05568 Eigenvalues --- 0.05751 0.06190 0.06399 0.06755 0.07444 Eigenvalues --- 0.07676 0.08302 0.08900 0.09897 0.12119 Eigenvalues --- 0.13038 0.14240 0.15702 0.15891 0.15960 Eigenvalues --- 0.15986 0.16001 0.16007 0.16022 0.16108 Eigenvalues --- 0.16567 0.17665 0.18321 0.19586 0.21064 Eigenvalues --- 0.21938 0.22336 0.22565 0.22931 0.23710 Eigenvalues --- 0.23968 0.24204 0.24448 0.24807 0.24903 Eigenvalues --- 0.24987 0.25093 0.25689 0.25974 0.27272 Eigenvalues --- 0.28617 0.29786 0.30189 0.30835 0.31763 Eigenvalues --- 0.32308 0.33183 0.34368 0.34820 0.34991 Eigenvalues --- 0.35048 0.35166 0.35199 0.35335 0.35398 Eigenvalues --- 0.35433 0.35444 0.35569 0.35661 0.35767 Eigenvalues --- 0.35971 0.35987 0.36227 0.40159 0.40493 Eigenvalues --- 0.42017 0.42548 0.43206 0.45810 0.46509 Eigenvalues --- 0.46650 0.47815 0.48261 0.48832 0.49777 Eigenvalues --- 0.50499 0.51254 0.52208 0.52687 0.53574 Eigenvalues --- 0.55175 0.56631 0.57623 0.58021 0.61011 Eigenvalues --- 0.64420 0.66174 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.68484227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14401385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00001 -0.00001 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87529 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11321 -0.00000 0.00000 -0.00000 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D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.322954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727176 5.241101 7.313598 2 9 0 -1.081364 8.017151 3.886888 3 9 0 3.942441 9.708331 4.066128 4 8 0 3.113864 5.632733 4.849605 5 1 0 3.282138 5.418393 3.910319 6 7 0 5.206259 7.486933 0.927407 7 7 0 4.349454 6.049149 2.434155 8 7 0 4.957298 7.084199 3.061996 9 7 0 2.067179 7.504673 8.473887 10 7 0 -0.540547 9.411095 15.373837 11 6 0 4.522861 6.339660 1.157292 12 6 0 5.457083 7.928640 2.149191 13 6 0 4.960863 7.154026 4.513253 14 6 0 3.562647 6.916483 5.053995 15 6 0 2.450271 8.030526 4.955638 16 6 0 1.092421 7.559620 4.617323 17 6 0 0.153108 8.435562 4.211291 18 6 0 0.395678 9.854140 4.353585 19 6 0 1.685389 10.264656 4.333175 20 6 0 2.693467 9.394609 4.472761 21 6 0 3.119533 7.537869 6.307036 22 6 0 2.338246 6.871701 7.369255 23 6 0 1.066891 5.465441 8.879537 24 6 0 1.345992 6.720207 9.346114 25 6 0 0.942462 7.281832 10.650000 26 6 0 0.409320 6.470505 11.659570 27 6 0 0.024161 7.012977 12.874873 28 6 0 0.174543 8.386486 13.099254 29 6 0 0.712701 9.206915 12.101776 30 6 0 1.092250 8.653153 10.889194 31 6 0 -0.220840 8.953109 14.357209 32 1 0 4.143403 5.700679 0.373305 33 1 0 5.982872 8.833436 2.414370 34 1 0 0.856107 6.508075 4.713456 35 1 0 -0.443184 10.491881 4.627547 36 1 0 3.765433 8.310123 6.711935 37 1 0 0.508821 4.673454 9.356952 38 1 0 0.301195 5.402500 11.506951 39 1 0 -0.386335 6.377565 13.651163 40 1 0 0.829826 10.270150 12.277754 41 1 0 1.509374 9.282309 10.112195 42 1 0 5.360747 8.120046 4.807270 43 1 0 5.603796 6.363904 4.908964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228450 0.000000 3 F 5.950597 5.303851 0.000000 4 O 2.854390 4.920591 4.232125 0.000000 5 H 3.745885 5.078804 4.343253 0.978016 0.000000 6 N 7.611256 6.969495 4.047643 4.816618 4.108389 7 N 5.598058 5.956278 4.027234 2.744902 1.927713 8 N 5.648612 6.165735 2.987355 2.949669 2.510123 9 N 2.566248 5.587173 5.272670 4.211310 5.162833 10 N 9.354082 11.583849 12.167572 11.763936 12.726619 11 C 6.850022 6.455386 4.488447 4.014747 3.157100 12 C 6.914201 6.765997 3.022597 4.249011 3.759427 13 C 4.685931 6.135620 2.785962 2.416375 2.488788 14 C 3.358819 4.913293 2.985723 1.375208 1.905506 15 C 3.723403 3.689831 2.415126 2.490182 2.933927 16 C 3.612249 2.338420 3.611564 2.802336 3.143178 17 C 4.722984 1.343215 4.000007 4.126666 4.357146 18 C 5.640451 2.402912 3.561379 5.045280 5.310742 19 C 5.841299 3.592405 2.339892 4.874623 5.120027 20 C 5.124031 4.060786 1.350448 3.804005 4.058715 21 C 2.868270 4.871793 3.226414 2.398683 3.203571 22 C 1.742228 5.013249 4.640104 2.912947 3.868756 23 C 1.714196 6.004395 7.031345 4.523100 5.440832 24 C 2.542474 6.113695 6.599143 4.952430 5.915340 25 C 3.988977 7.097623 7.631196 6.409298 7.373588 26 C 4.704854 8.064046 8.979244 7.375096 8.331321 27 C 6.080096 9.111224 10.010586 8.709550 9.670591 28 C 6.765939 9.304912 9.876321 9.180386 10.144124 29 C 6.299483 8.492266 8.674922 8.434118 9.383756 30 C 4.982982 7.359441 7.469352 7.048865 7.997748 31 C 8.196719 10.547233 11.126977 10.608472 11.571628 32 H 7.363222 6.708912 5.453312 4.593673 3.651292 33 H 7.417429 7.262097 2.767147 4.940250 4.603731 34 H 3.020716 2.591200 4.492898 2.425331 2.778141 35 H 6.284586 2.660853 4.490306 6.026046 6.335039 36 H 3.733013 5.617666 2.997768 3.325844 4.055211 37 H 2.445793 6.605345 8.070474 5.293642 6.157275 38 H 4.432119 8.173936 9.336204 7.230793 8.160582 39 H 6.776666 9.925340 11.032008 9.501242 10.452834 40 H 7.123160 8.895801 8.799705 9.049854 9.978344 41 H 4.920462 6.860539 6.531175 6.602171 7.519030 42 H 5.269995 6.508340 2.254669 3.352164 3.524779 43 H 4.697992 6.961984 3.828272 2.595745 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173341 6.618587 6.149646 0.000000 10 N 15.666126 14.235525 13.682915 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805139 15.400713 12 C 1.323168 2.200120 1.340179 7.188392 14.596592 13 C 3.609618 2.432535 1.452941 4.917619 12.381929 14 C 4.478348 2.869651 2.437466 3.778631 11.382374 15 C 4.910968 3.727013 3.281249 3.577898 10.926565 16 C 5.526701 4.201906 4.193131 3.978223 11.036174 17 C 6.100666 5.144171 5.121260 4.764445 11.226542 18 C 6.362708 5.813305 5.490825 5.028995 11.068819 19 C 5.631298 5.336105 4.736728 4.990868 11.295113 20 C 4.745828 4.253271 3.528907 4.469127 11.370689 21 C 5.770392 4.327609 3.756791 2.409107 9.955503 22 C 7.078236 5.392288 5.045500 1.301669 8.877460 23 C 9.190058 7.256644 7.183274 2.307292 7.767109 24 C 9.293232 7.566127 7.257008 1.377055 6.865374 25 C 10.618421 8.979266 8.586954 2.459699 5.389593 26 C 11.799283 10.040443 9.745717 3.737189 4.831676 27 C 13.031527 11.342209 10.983326 4.876921 3.509229 28 C 13.201562 11.689199 11.194519 5.074809 2.595169 29 C 12.166221 10.800942 10.209806 4.230108 3.509801 30 C 10.840772 9.427508 8.869343 2.846612 4.832445 31 C 14.558937 13.095029 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131392 8.554796 16.146905 33 H 2.151106 3.228110 2.128626 7.335939 14.520209 34 H 5.849458 4.196344 4.458588 4.074401 11.136511 35 H 7.391681 6.893346 6.574835 5.479020 10.800941 36 H 6.017840 4.873653 4.030570 2.576294 9.735612 37 H 10.051807 8.035429 8.076330 3.350237 7.729768 38 H 11.846150 9.956013 9.789008 4.091126 5.632954 39 H 13.942804 12.180182 11.882096 5.839032 3.491947 40 H 12.479176 11.273911 10.588508 4.862953 3.493083 41 H 10.062339 8.801800 8.150165 2.480966 5.648330 42 H 3.934213 3.308021 2.069235 4.966926 12.171459 43 H 4.155963 2.792334 2.085204 5.149532 12.512069 11 12 13 14 15 11 C 0.000000 12 C 2.093201 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054507 3.612649 1.517839 0.000000 15 C 4.645652 4.114297 2.695743 1.577385 0.000000 16 C 5.022752 5.027736 3.891039 2.589658 1.476472 17 C 5.728390 5.713263 4.984779 3.826579 2.448482 18 C 6.292972 5.846771 5.306320 4.376082 2.812364 19 C 5.791638 4.944940 4.520750 3.905629 2.442098 20 C 4.865360 3.896873 3.187937 2.689687 1.467323 21 C 5.470365 4.785866 2.599132 1.467168 1.586473 22 C 6.606368 6.171980 3.887747 2.619465 2.679733 23 C 8.505354 8.404682 6.089234 4.792608 4.887778 24 C 8.791707 8.375982 6.050788 4.834705 4.713029 25 C 10.189134 9.646965 7.336454 6.189841 5.937996 26 C 11.279902 10.865237 8.500211 7.333212 7.179265 27 C 12.569541 12.057998 9.711210 8.584656 8.344800 28 C 12.872755 12.166295 9.906929 8.852478 8.463104 29 C 11.938182 11.099419 8.935710 7.939741 7.447840 30 C 10.575030 9.796139 7.606982 6.570269 6.118739 31 C 14.267817 13.502742 11.268993 10.247556 9.817104 32 H 1.080241 3.137409 4.463142 4.870762 5.412269 33 H 3.151316 1.079551 2.875801 4.061996 4.425152 34 H 5.110749 5.455497 4.160092 2.758283 2.217627 35 H 7.344740 6.893881 6.352800 5.386280 3.812873 36 H 5.942263 4.881173 2.756777 2.175344 2.211878 37 H 9.280258 9.329166 7.031026 5.733452 5.866065 38 H 11.216781 10.978718 8.584414 7.387142 7.378668 39 H 13.423802 12.994104 10.615876 9.476085 9.294663 40 H 12.359285 11.379014 9.330765 8.420100 7.826566 41 H 9.895988 8.990343 6.913069 5.949660 5.389094 42 H 4.146585 2.666702 1.086070 2.177751 2.915629 43 H 3.904364 3.175889 1.092813 2.119591 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783805 2.389210 1.353623 0.000000 20 C 2.439555 2.727922 2.346317 1.338912 0.000000 21 C 2.639089 3.741347 4.074367 3.658997 2.644537 22 C 3.098136 4.146471 4.665059 4.599581 3.857580 23 C 4.748969 5.607953 6.339987 6.639609 6.124033 24 C 4.809405 5.543629 5.970760 6.148810 5.719937 25 C 6.040931 6.588714 6.823532 7.025060 6.759299 26 C 7.158634 7.707396 8.051496 8.348653 8.088135 27 C 8.344287 8.780548 8.990137 9.289440 9.131968 28 C 8.571428 8.888125 8.870718 9.091443 9.043101 29 C 7.672992 7.947822 7.781636 7.900386 7.884195 30 C 6.366489 6.747127 6.681449 6.777178 6.654642 31 C 9.926321 10.165989 10.063023 10.287620 10.314573 32 H 5.547598 6.175126 6.865808 6.523212 5.705522 33 H 5.512905 6.113376 6.001594 4.919203 3.920724 34 H 1.082050 2.112245 3.396711 3.865776 3.430146 35 H 3.310037 2.181120 1.088787 2.160812 3.326641 36 H 3.477881 4.395207 4.393296 3.715546 2.709082 37 H 5.579841 6.384184 7.203192 7.608165 7.135635 38 H 7.262657 7.902408 8.425952 8.776082 8.434437 39 H 9.230073 9.676649 9.957061 10.306620 10.140552 40 H 8.130076 8.300089 7.946949 7.990517 8.072028 41 H 5.773659 6.113682 5.893123 5.864560 5.763498 42 H 4.309149 5.251118 5.278714 4.281632 2.975028 43 H 4.676248 5.872692 6.294020 5.558894 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423811 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279651 5.973840 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209108 4.270227 2.794424 29 C 6.492886 5.521990 4.950445 3.765428 2.422063 30 C 5.133216 4.137155 3.768405 2.486315 1.400062 31 C 8.829852 7.727398 6.620194 5.705426 4.229637 32 H 6.295454 7.319372 9.048549 9.453901 10.879179 33 H 5.003003 6.456205 8.792533 8.603224 9.779510 34 H 2.953485 3.063042 4.299738 4.663315 5.987379 35 H 4.923395 5.325319 6.754617 6.300123 6.963790 36 H 1.085130 2.130257 4.480272 3.914132 4.953272 37 H 4.931803 3.482818 1.080098 2.211372 2.943408 38 H 6.288239 4.840315 2.737436 2.738096 2.162747 39 H 8.220318 6.865120 5.070725 4.653150 3.404464 40 H 6.953962 6.157771 5.889763 4.632822 3.404749 41 H 4.484967 3.744567 4.035309 2.679169 2.147681 42 H 2.758852 4.154233 6.485945 6.219238 7.373015 43 H 3.082914 4.120037 6.095587 6.159882 7.451853 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912841 13.227981 13.598353 12.713003 11.340660 33 H 11.050866 12.175484 12.169766 11.034492 9.786384 34 H 6.960569 8.219232 8.620590 7.867119 6.541931 35 H 8.145402 8.963234 8.751234 7.671460 6.704230 36 H 6.255140 7.325401 7.327903 6.258897 4.971224 37 H 2.922557 4.252532 5.282345 5.303574 4.304203 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613457 9.736065 9.783901 8.717536 7.449434 43 H 8.518487 9.747272 10.032371 9.151068 7.833125 31 32 33 34 35 31 C 0.000000 32 H 15.005815 0.000000 33 H 13.458520 4.166985 0.000000 34 H 10.006996 5.504100 6.080857 0.000000 35 H 9.853100 7.879783 6.995912 4.191211 0.000000 36 H 8.646040 6.865151 4.864150 3.963014 5.178533 37 H 6.621965 9.745321 9.770881 5.004847 7.558285 38 H 4.582937 11.781746 11.257344 6.905201 8.589651 39 H 2.675690 14.045576 13.147761 9.024594 9.917483 40 H 2.676309 13.174816 11.220712 8.448224 7.758568 41 H 4.595884 10.705708 8.914605 6.104876 5.946168 42 H 11.092765 5.195701 2.573312 4.785294 6.272441 43 H 11.397354 4.810907 3.530621 4.753900 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552207 0.000000 38 H 6.591464 2.279718 0.000000 39 H 8.314135 4.705905 2.453792 0.000000 40 H 6.590738 6.321165 4.956572 4.303199 0.000000 41 H 4.194844 4.776300 4.296273 4.955355 2.475330 42 H 2.491768 7.491314 8.824390 10.690166 8.997795 43 H 3.227701 6.971440 8.519114 10.597541 9.609818 41 42 43 41 H 0.000000 42 H 6.657790 0.000000 43 H 7.235675 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258671 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8794392354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8452910473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2637 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001441 -0.000000349 -0.000000122 2 9 -0.000000122 -0.000001599 0.000000083 3 9 -0.000001016 0.000001236 0.000000253 4 8 0.000001220 0.000000712 -0.000000209 5 1 0.000001189 0.000000840 -0.000000028 6 7 0.000000120 0.000002217 -0.000000075 7 7 0.000000619 0.000001454 0.000000160 8 7 0.000000342 0.000001501 -0.000000000 9 7 -0.000000000 -0.000000044 -0.000000029 10 7 -0.000001120 -0.000001840 0.000000181 11 6 0.000000813 0.000001899 0.000000146 12 6 -0.000000235 0.000001880 -0.000000452 13 6 0.000000372 0.000001850 -0.000000271 14 6 0.000000153 0.000000239 0.000000169 15 6 -0.000000207 0.000000995 -0.000000355 16 6 0.000000181 -0.000000592 0.000000179 17 6 -0.000000767 -0.000000958 0.000000062 18 6 -0.000001249 -0.000001196 0.000000043 19 6 -0.000001101 0.000000305 0.000000093 20 6 -0.000001614 -0.000000175 0.000000204 21 6 0.000000171 0.000000600 -0.000000151 22 6 0.000000247 -0.000000003 0.000000127 23 6 0.000001271 -0.000000784 -0.000000125 24 6 0.000000506 -0.000000585 -0.000000091 25 6 0.000000202 -0.000000910 -0.000000029 26 6 0.000000657 -0.000001271 0.000000024 27 6 0.000000342 -0.000001435 0.000000019 28 6 -0.000000521 -0.000001292 0.000000191 29 6 -0.000000938 -0.000001155 0.000000124 30 6 -0.000000567 -0.000000680 0.000000120 31 6 -0.000000498 -0.000002005 -0.000000242 32 1 0.000000959 0.000001497 -0.000000067 33 1 -0.000000705 0.000002338 0.000000055 34 1 0.000000583 -0.000000570 0.000000037 35 1 -0.000001750 -0.000001326 0.000000012 36 1 -0.000000456 0.000000883 0.000000084 37 1 0.000001665 -0.000001011 -0.000000145 38 1 0.000001265 -0.000001269 -0.000000108 39 1 0.000000718 -0.000001761 -0.000000078 40 1 -0.000001511 -0.000001047 0.000000127 41 1 -0.000000942 -0.000000551 0.000000088 42 1 -0.000000315 0.000001935 0.000000049 43 1 0.000000597 0.000002026 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002338 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000131 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 45 DE= 3.64D-11 DEPred=-1.32D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00125 0.00221 0.00294 0.00900 0.01074 Eigenvalues --- 0.01217 0.01471 0.01554 0.01608 0.01804 Eigenvalues --- 0.01836 0.01895 0.01984 0.02079 0.02090 Eigenvalues --- 0.02103 0.02137 0.02151 0.02161 0.02189 Eigenvalues --- 0.02206 0.02212 0.02222 0.02281 0.02361 Eigenvalues --- 0.02448 0.02475 0.02560 0.02579 0.02664 Eigenvalues --- 0.02796 0.03475 0.04638 0.05163 0.05551 Eigenvalues --- 0.05743 0.06161 0.06576 0.06769 0.07412 Eigenvalues --- 0.07624 0.08290 0.09017 0.10016 0.12076 Eigenvalues --- 0.13019 0.14458 0.15683 0.15889 0.15959 Eigenvalues --- 0.15987 0.16001 0.16007 0.16022 0.16100 Eigenvalues --- 0.16601 0.17652 0.18314 0.19710 0.21184 Eigenvalues --- 0.21943 0.22274 0.22551 0.22909 0.23729 Eigenvalues --- 0.23959 0.24225 0.24426 0.24698 0.24917 Eigenvalues --- 0.24995 0.25111 0.25815 0.25983 0.27165 Eigenvalues --- 0.28432 0.29805 0.30258 0.30629 0.31732 Eigenvalues --- 0.32331 0.33176 0.34354 0.34816 0.34986 Eigenvalues --- 0.35036 0.35157 0.35184 0.35334 0.35401 Eigenvalues --- 0.35432 0.35441 0.35566 0.35664 0.35766 Eigenvalues --- 0.35971 0.35984 0.36251 0.39986 0.40584 Eigenvalues --- 0.42055 0.42552 0.43488 0.45803 0.46432 Eigenvalues --- 0.46642 0.47824 0.48278 0.48790 0.49800 Eigenvalues --- 0.50407 0.51238 0.52186 0.52539 0.53599 Eigenvalues --- 0.54898 0.56628 0.57634 0.57983 0.61388 Eigenvalues --- 0.64430 0.66603 1.28300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.83735223D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29821 0.70179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 -0.00000 2.45980 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00001 0.00000 0.00001 2.98083 R22 2.77255 0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 -0.00000 0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 0.00000 2.58418 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 -0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.230630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727213 5.241085 7.313614 2 9 0 -1.081352 8.017174 3.886909 3 9 0 3.942469 9.708327 4.066160 4 8 0 3.113859 5.632730 4.849602 5 1 0 3.282121 5.418396 3.910313 6 7 0 5.206230 7.486940 0.927396 7 7 0 4.349420 6.049157 2.434142 8 7 0 4.957285 7.084194 3.061985 9 7 0 2.067189 7.504668 8.473889 10 7 0 -0.540599 9.411106 15.373812 11 6 0 4.522818 6.339675 1.157280 12 6 0 5.457072 7.928634 2.149180 13 6 0 4.960866 7.154010 4.513243 14 6 0 3.562653 6.916474 5.053996 15 6 0 2.450284 8.030529 4.955653 16 6 0 1.092429 7.559632 4.617345 17 6 0 0.153124 8.435578 4.211307 18 6 0 0.395704 9.854154 4.353589 19 6 0 1.685418 10.264666 4.333182 20 6 0 2.693487 9.394610 4.472778 21 6 0 3.119553 7.537859 6.307042 22 6 0 2.338266 6.871691 7.369263 23 6 0 1.066922 5.465428 8.879549 24 6 0 1.346007 6.720199 9.346119 25 6 0 0.942465 7.281828 10.650000 26 6 0 0.409348 6.470498 11.659580 27 6 0 0.024176 7.012974 12.874877 28 6 0 0.174519 8.386490 13.099242 29 6 0 0.712653 9.206923 12.101753 30 6 0 1.092216 8.653157 10.889177 31 6 0 -0.220879 8.953116 14.357190 32 1 0 4.143342 5.700705 0.373292 33 1 0 5.982877 8.833421 2.414361 34 1 0 0.856106 6.508090 4.713489 35 1 0 -0.443157 10.491903 4.627538 36 1 0 3.765462 8.310106 6.711941 37 1 0 0.508856 4.673440 9.356967 38 1 0 0.301254 5.402488 11.506974 39 1 0 -0.386301 6.377559 13.651175 40 1 0 0.829748 10.270163 12.277719 41 1 0 1.509321 9.282315 10.112171 42 1 0 5.360761 8.120024 4.807263 43 1 0 5.603794 6.363879 4.908942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228481 0.000000 3 F 5.950594 5.303857 0.000000 4 O 2.854387 4.920585 4.232124 0.000000 5 H 3.745883 5.078789 4.343254 0.978016 0.000000 6 N 7.611255 6.969473 4.047653 4.816619 4.108389 7 N 5.598053 5.956249 4.027234 2.744899 1.927710 8 N 5.648607 6.165719 2.987356 2.949668 2.510123 9 N 2.566248 5.587161 5.272652 4.211310 5.162831 10 N 9.354081 11.583799 12.167549 11.763936 12.726616 11 C 6.850019 6.455354 4.488452 4.014745 3.157099 12 C 6.914199 6.765984 3.022605 4.249012 3.759428 13 C 4.685923 6.135613 2.785956 2.416375 2.488788 14 C 3.358816 4.913290 2.985720 1.375207 1.905505 15 C 3.723413 3.689830 2.415123 2.490185 2.933927 16 C 3.612267 2.338420 3.611568 2.802334 3.143173 17 C 4.723013 1.343215 4.000011 4.126661 4.357134 18 C 5.640485 2.402910 3.561379 5.045277 5.310730 19 C 5.841326 3.592408 2.339891 4.874625 5.120021 20 C 5.124042 4.060786 1.350449 3.804005 4.058711 21 C 2.868269 4.871796 3.226403 2.398683 3.203570 22 C 1.742228 5.013253 4.640093 2.912947 3.868755 23 C 1.714196 6.004411 7.031335 4.523098 5.440830 24 C 2.542474 6.113689 6.599128 4.952429 5.915338 25 C 3.988976 7.097603 7.631177 6.409297 7.373585 26 C 4.704853 8.064044 8.979226 7.375096 8.331320 27 C 6.080096 9.111211 10.010566 8.709549 9.670589 28 C 6.765938 9.304874 9.876298 9.180385 10.144121 29 C 6.299482 8.492209 8.674899 8.434117 9.383752 30 C 4.982982 7.359391 7.469330 7.048864 7.997745 31 C 8.196719 10.547188 11.126954 10.608471 11.571625 32 H 7.363219 6.708872 5.453316 4.593670 3.651289 33 H 7.417427 7.262093 2.767158 4.940252 4.603732 34 H 3.020725 2.591199 4.492904 2.425331 2.778143 35 H 6.284632 2.660847 4.490306 6.026047 6.335029 36 H 3.733009 5.617671 2.997751 3.325844 4.055210 37 H 2.445794 6.605366 8.070466 5.293639 6.157273 38 H 4.432119 8.173957 9.336188 7.230792 8.160581 39 H 6.776666 9.925338 11.031989 9.501241 10.452833 40 H 7.123159 8.895726 8.799681 9.049854 9.978339 41 H 4.920461 6.860470 6.531151 6.602170 7.519025 42 H 5.269987 6.508337 2.254660 3.352163 3.524778 43 H 4.697978 6.961977 3.828266 2.595743 2.698400 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173338 6.618582 6.149647 0.000000 10 N 15.666123 14.235520 13.682922 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400703 12 C 1.323167 2.200120 1.340179 7.188393 14.596598 13 C 3.609618 2.432534 1.452940 4.917626 12.381946 14 C 4.478349 2.869647 2.437466 3.778631 11.382375 15 C 4.910966 3.727005 3.281248 3.577887 10.926546 16 C 5.526696 4.201892 4.193125 3.978205 11.036137 17 C 6.100645 5.144144 5.121245 4.764436 11.226506 18 C 6.362678 5.813273 5.490806 5.028998 11.068797 19 C 5.631275 5.336082 4.736715 4.990871 11.295098 20 C 4.745821 4.253258 3.528901 4.469119 11.370670 21 C 5.770390 4.327604 3.756789 2.409108 9.955506 22 C 7.078234 5.392283 5.045499 1.301669 8.877460 23 C 9.190056 7.256638 7.183271 2.307292 7.767107 24 C 9.293229 7.566122 7.257008 1.377055 6.865373 25 C 10.618418 8.979261 8.586956 2.459699 5.389592 26 C 11.799280 10.040438 9.745717 3.737187 4.831676 27 C 13.031524 11.342205 10.983328 4.876921 3.509229 28 C 13.201558 11.689194 11.194524 5.074810 2.595169 29 C 12.166217 10.800937 10.209813 4.230110 3.509801 30 C 10.840769 9.427503 8.869349 2.846615 4.832445 31 C 14.558933 13.095024 12.565345 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146888 33 H 2.151106 3.228110 2.128626 7.335944 14.520221 34 H 5.849464 4.196342 4.458591 4.074371 11.136461 35 H 7.391646 6.893313 6.574817 5.479035 10.800927 36 H 6.017838 4.873649 4.030569 2.576300 9.735624 37 H 10.051805 8.035424 8.076327 3.350236 7.729765 38 H 11.846147 9.956008 9.789004 4.091123 5.632954 39 H 13.942801 12.180178 11.882096 5.839031 3.491947 40 H 12.479173 11.273906 10.588518 4.862956 3.493082 41 H 10.062335 8.801795 8.150173 2.480970 5.648330 42 H 3.934215 3.308021 2.069235 4.966934 12.171479 43 H 4.155963 2.792335 2.085204 5.149547 12.512101 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612651 1.517840 0.000000 15 C 4.645645 4.114298 2.695744 1.577389 0.000000 16 C 5.022739 5.027734 3.891037 2.589657 1.476470 17 C 5.728360 5.713250 4.984774 3.826577 2.448481 18 C 6.292935 5.846751 5.306315 4.376083 2.812364 19 C 5.791610 4.944926 4.520748 3.905634 2.442101 20 C 4.865347 3.896870 3.187936 2.689688 1.467322 21 C 5.470360 4.785866 2.599132 1.467167 1.586473 22 C 6.606364 6.171981 3.887748 2.619463 2.679732 23 C 8.505349 8.404682 6.089232 4.792605 4.887780 24 C 8.791701 8.375983 6.050793 4.834704 4.713022 25 C 10.189127 9.646967 7.336462 6.189840 5.937984 26 C 11.279896 10.865238 8.500214 7.333210 7.179258 27 C 12.569534 12.058000 9.711216 8.584655 8.344790 28 C 12.872747 12.166300 9.906943 8.852478 8.463088 29 C 11.938172 11.099425 8.935729 7.939744 7.447819 30 C 10.575020 9.796145 7.606999 6.570271 6.118719 31 C 14.267808 13.502747 11.269009 10.247557 9.817085 32 H 1.080241 3.137408 4.463141 4.870758 5.412260 33 H 3.151316 1.079551 2.875801 4.061999 4.425157 34 H 5.110750 5.455503 4.160092 2.758282 2.217626 35 H 7.344698 6.893860 6.352799 5.386286 3.812876 36 H 5.942259 4.881173 2.756778 2.175344 2.211878 37 H 9.280253 9.329165 7.031023 5.733449 5.866068 38 H 11.216777 10.978715 8.584409 7.387137 7.378667 39 H 13.423796 12.994104 10.615879 9.476083 9.294656 40 H 12.359274 11.379024 9.330790 8.420104 7.826541 41 H 9.895977 8.990351 6.913092 5.949664 5.389068 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904364 3.175889 1.092813 2.119590 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741351 4.074379 3.659009 2.644538 22 C 3.098132 4.146477 4.665075 4.599595 3.857580 23 C 4.748971 5.607968 6.340013 6.639629 6.124036 24 C 4.809392 5.543626 5.970771 6.148819 5.719932 25 C 6.040910 6.588700 6.823533 7.025061 6.759290 26 C 7.158623 7.707397 8.051510 8.348663 8.088130 27 C 8.344269 8.780540 8.990144 9.289444 9.131959 28 C 8.571396 8.888097 8.870705 9.091434 9.043085 29 C 7.672950 7.947779 7.781607 7.900366 7.884174 30 C 6.366449 6.747088 6.681425 6.777162 6.654623 31 C 9.926286 10.165956 10.063005 10.287607 10.314555 32 H 5.547582 6.175089 6.865763 6.523179 5.705506 33 H 5.512908 6.113372 6.001584 4.919196 3.920727 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393311 3.715560 2.709083 37 H 5.579846 6.384203 7.203221 7.608188 7.135640 38 H 7.262659 7.902426 8.425981 8.776102 8.434437 39 H 9.230061 9.676649 9.957076 10.306630 10.140546 40 H 8.130025 8.300031 7.946904 7.990486 8.072002 41 H 5.773608 6.113627 5.893081 5.864531 5.763472 42 H 4.309149 5.251117 5.278714 4.281634 2.975029 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093778 4.721070 3.028389 2.508343 1.400615 27 C 7.279651 5.973839 4.409633 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492890 5.521991 4.950443 3.765428 2.422063 30 C 5.133220 4.137156 3.768403 2.486315 1.400062 31 C 8.829854 7.727398 6.620192 5.705425 4.229637 32 H 6.295448 7.319365 9.048542 9.453892 10.879167 33 H 5.003006 6.456208 8.792533 8.603228 9.779516 34 H 2.953477 3.063027 4.299726 4.663288 5.987344 35 H 4.923415 5.325345 6.754657 6.300148 6.963805 36 H 1.085130 2.130258 4.480272 3.914136 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288236 4.840312 2.737438 2.738095 2.162747 39 H 8.220317 6.865119 5.070726 4.653150 3.404464 40 H 6.953968 6.157773 5.889761 4.632822 3.404749 41 H 4.484973 3.744570 4.035307 2.679169 2.147681 42 H 2.758852 4.154234 6.485943 6.219242 7.373024 43 H 3.082915 4.120040 6.095585 6.159891 7.451871 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912833 13.227970 13.598338 12.712985 11.340643 33 H 11.050869 12.175489 12.169776 11.034506 9.786397 34 H 6.960545 8.219201 8.620545 7.867065 6.541879 35 H 8.145433 8.963255 8.751232 7.671438 6.704214 36 H 6.255141 7.325404 7.327914 6.258913 4.971240 37 H 2.922558 4.252531 5.282342 5.303570 4.304199 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613459 9.736072 9.783917 8.717559 7.449456 43 H 8.518495 9.747286 10.032398 9.151104 7.833157 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006948 5.504099 6.080866 0.000000 35 H 9.853091 7.879731 6.995900 4.191210 0.000000 36 H 8.646051 6.865146 4.864152 3.963007 5.178557 37 H 6.621961 9.745316 9.770881 5.004839 7.558330 38 H 4.582937 11.781742 11.257341 6.905190 8.589699 39 H 2.675689 14.045568 13.147763 9.024569 9.917514 40 H 2.676309 13.174795 11.220730 8.448162 7.758526 41 H 4.595884 10.705688 8.914621 6.104816 5.946130 42 H 11.092784 5.195701 2.573313 4.785295 6.272446 43 H 11.397384 4.810908 3.530619 4.753898 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591458 2.279723 0.000000 39 H 8.314135 4.705906 2.453792 0.000000 40 H 6.590760 6.321160 4.956572 4.303199 0.000000 41 H 4.194869 4.776295 4.296273 4.955355 2.475330 42 H 2.491768 7.491311 8.824383 10.690168 8.997827 43 H 3.227704 6.971436 8.519110 10.597551 9.609862 41 42 43 41 H 0.000000 42 H 6.657819 0.000000 43 H 7.235715 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801353183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459871139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000009 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2119 375. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001320 -0.000000263 -0.000000138 2 9 -0.000000268 -0.000001671 0.000000037 3 9 -0.000001112 0.000001158 0.000000086 4 8 0.000001076 0.000000665 -0.000000081 5 1 0.000001206 0.000000750 -0.000000153 6 7 0.000000073 0.000001993 -0.000000025 7 7 0.000000757 0.000001453 -0.000000065 8 7 0.000000324 0.000001781 0.000000016 9 7 0.000000080 -0.000000140 -0.000000004 10 7 -0.000000990 -0.000001944 0.000000129 11 6 0.000000712 0.000001677 -0.000000102 12 6 -0.000000229 0.000002068 -0.000000068 13 6 0.000000162 0.000001685 0.000000006 14 6 0.000000404 0.000001012 -0.000000029 15 6 -0.000000223 0.000000084 0.000000082 16 6 -0.000000012 -0.000000484 -0.000000010 17 6 -0.000000448 -0.000000950 0.000000014 18 6 -0.000001220 -0.000000751 0.000000120 19 6 -0.000001681 -0.000000274 0.000000169 20 6 -0.000001048 0.000000506 0.000000084 21 6 -0.000000010 0.000000555 -0.000000037 22 6 0.000000421 0.000000093 -0.000000037 23 6 0.000001187 -0.000000726 -0.000000102 24 6 0.000000501 -0.000000578 -0.000000034 25 6 0.000000189 -0.000000891 -0.000000015 26 6 0.000000625 -0.000001221 -0.000000034 27 6 0.000000338 -0.000001466 -0.000000035 28 6 -0.000000432 -0.000001389 0.000000098 29 6 -0.000000887 -0.000001131 0.000000147 30 6 -0.000000563 -0.000000788 0.000000077 31 6 -0.000000697 -0.000001779 -0.000000031 32 1 0.000001034 0.000001455 -0.000000096 33 1 -0.000000721 0.000002363 0.000000044 34 1 0.000000597 -0.000000617 -0.000000061 35 1 -0.000001607 -0.000001377 0.000000186 36 1 -0.000000424 0.000000916 0.000000029 37 1 0.000001647 -0.000001061 -0.000000140 38 1 0.000001216 -0.000001282 -0.000000120 39 1 0.000000685 -0.000001774 -0.000000065 40 1 -0.000001452 -0.000001038 0.000000151 41 1 -0.000000909 -0.000000537 0.000000092 42 1 -0.000000305 0.000001892 0.000000005 43 1 0.000000683 0.000002026 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000040 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 46 DE= 0.00D+00 DEPred=-6.23D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00178 0.00309 0.00939 0.01074 Eigenvalues --- 0.01199 0.01475 0.01562 0.01591 0.01804 Eigenvalues --- 0.01840 0.01894 0.02002 0.02080 0.02087 Eigenvalues --- 0.02105 0.02151 0.02153 0.02179 0.02195 Eigenvalues --- 0.02207 0.02212 0.02219 0.02288 0.02370 Eigenvalues --- 0.02447 0.02479 0.02553 0.02604 0.02675 Eigenvalues --- 0.02777 0.03503 0.04760 0.05224 0.05575 Eigenvalues --- 0.05790 0.06250 0.06654 0.06885 0.07538 Eigenvalues --- 0.07681 0.08353 0.09020 0.10071 0.12273 Eigenvalues --- 0.13059 0.14644 0.15739 0.15893 0.15962 Eigenvalues --- 0.15990 0.16001 0.16008 0.16024 0.16111 Eigenvalues --- 0.16615 0.17647 0.18271 0.19780 0.21087 Eigenvalues --- 0.21985 0.22329 0.22803 0.22928 0.23838 Eigenvalues --- 0.23984 0.24222 0.24526 0.24863 0.24981 Eigenvalues --- 0.25002 0.25229 0.25899 0.26082 0.27368 Eigenvalues --- 0.28530 0.29979 0.30409 0.30954 0.31945 Eigenvalues --- 0.32354 0.33191 0.34369 0.34845 0.34992 Eigenvalues --- 0.35037 0.35172 0.35209 0.35341 0.35416 Eigenvalues --- 0.35446 0.35454 0.35610 0.35676 0.35767 Eigenvalues --- 0.35973 0.35991 0.36315 0.39959 0.40310 Eigenvalues --- 0.42025 0.42558 0.43984 0.45811 0.46544 Eigenvalues --- 0.46653 0.47818 0.48445 0.48831 0.49806 Eigenvalues --- 0.50610 0.51304 0.52321 0.52768 0.53606 Eigenvalues --- 0.55405 0.56678 0.57745 0.58083 0.61880 Eigenvalues --- 0.64458 0.67169 1.28362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.93364192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56675 0.43325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.947749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727214 5.241087 7.313620 2 9 0 -1.081342 8.017134 3.886863 3 9 0 3.942467 9.708330 4.066186 4 8 0 3.113869 5.632729 4.849614 5 1 0 3.282124 5.418397 3.910322 6 7 0 5.206223 7.486959 0.927402 7 7 0 4.349404 6.049178 2.434146 8 7 0 4.957282 7.084206 3.061990 9 7 0 2.067189 7.504670 8.473895 10 7 0 -0.540587 9.411107 15.373822 11 6 0 4.522800 6.339700 1.157284 12 6 0 5.457073 7.928645 2.149187 13 6 0 4.960867 7.154016 4.513249 14 6 0 3.562656 6.916476 5.054005 15 6 0 2.450278 8.030525 4.955653 16 6 0 1.092432 7.559615 4.617337 17 6 0 0.153127 8.435550 4.211271 18 6 0 0.395695 9.854129 4.353536 19 6 0 1.685406 10.264654 4.333149 20 6 0 2.693478 9.394604 4.472773 21 6 0 3.119548 7.537863 6.307045 22 6 0 2.338265 6.871693 7.369268 23 6 0 1.066925 5.465428 8.879556 24 6 0 1.346009 6.720200 9.346126 25 6 0 0.942469 7.281829 10.650008 26 6 0 0.409313 6.470506 11.659573 27 6 0 0.024144 7.012981 12.874870 28 6 0 0.174528 8.386490 13.099251 29 6 0 0.712700 9.206916 12.101777 30 6 0 1.092260 8.653150 10.889201 31 6 0 -0.220868 8.953117 14.357199 32 1 0 4.143315 5.700737 0.373295 33 1 0 5.982886 8.833426 2.414370 34 1 0 0.856112 6.508075 4.713495 35 1 0 -0.443177 10.491876 4.627457 36 1 0 3.765450 8.310117 6.711943 37 1 0 0.508863 4.673438 9.356974 38 1 0 0.301184 5.402501 11.506954 39 1 0 -0.386365 6.377572 13.651157 40 1 0 0.829827 10.270150 12.277755 41 1 0 1.509394 9.282303 10.112205 42 1 0 5.360762 8.120030 4.807272 43 1 0 5.603797 6.363884 4.908943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228488 0.000000 3 F 5.950583 5.303863 0.000000 4 O 2.854386 4.920576 4.232123 0.000000 5 H 3.745880 5.078762 4.343256 0.978016 0.000000 6 N 7.611256 6.969431 4.047658 4.816623 4.108396 7 N 5.598049 5.956193 4.027226 2.744898 1.927710 8 N 5.648608 6.165691 2.987355 2.949670 2.510127 9 N 2.566248 5.587194 5.272636 4.211308 5.162828 10 N 9.354082 11.583859 12.167528 11.763934 12.726613 11 C 6.850016 6.455292 4.488448 4.014747 3.157103 12 C 6.914201 6.765961 3.022614 4.249017 3.759434 13 C 4.685925 6.135603 2.785951 2.416374 2.488789 14 C 3.358815 4.913287 2.985714 1.375207 1.905504 15 C 3.723411 3.689828 2.415122 2.490185 2.933921 16 C 3.612266 2.338420 3.611571 2.802330 3.143157 17 C 4.723020 1.343215 4.000015 4.126655 4.357110 18 C 5.640496 2.402909 3.561380 5.045274 5.310709 19 C 5.841334 3.592411 2.339891 4.874625 5.120009 20 C 5.124039 4.060786 1.350449 3.804003 4.058703 21 C 2.868269 4.871803 3.226387 2.398682 3.203568 22 C 1.742228 5.013271 4.640078 2.912946 3.868752 23 C 1.714196 6.004434 7.031322 4.523096 5.440827 24 C 2.542474 6.113724 6.599112 4.952428 5.915335 25 C 3.988977 7.097648 7.631160 6.409296 7.373583 26 C 4.704853 8.064064 8.979210 7.375096 8.331318 27 C 6.080096 9.111240 10.010549 8.709549 9.670587 28 C 6.765939 9.304930 9.876280 9.180384 10.144119 29 C 6.299483 8.492290 8.674880 8.434115 9.383749 30 C 4.982983 7.359470 7.469311 7.048862 7.997742 31 C 8.196719 10.547247 11.126934 10.608470 11.571622 32 H 7.363214 6.708792 5.453310 4.593671 3.651291 33 H 7.417432 7.262086 2.767176 4.940257 4.603739 34 H 3.020716 2.591198 4.492910 2.425330 2.778132 35 H 6.284652 2.660843 4.490305 6.026047 6.335009 36 H 3.733010 5.617678 2.997727 3.325843 4.055209 37 H 2.445793 6.605389 8.070454 5.293637 6.157269 38 H 4.432118 8.173951 9.336174 7.230794 8.160581 39 H 6.776666 9.925351 11.031972 9.501241 10.452831 40 H 7.123161 8.895826 8.799661 9.049851 9.978336 41 H 4.920463 6.860572 6.531132 6.602167 7.519022 42 H 5.269987 6.508337 2.254654 3.352162 3.524780 43 H 4.697982 6.961966 3.828260 2.595737 2.698398 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173335 6.618575 6.149645 0.000000 10 N 15.666117 14.235512 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805125 15.400695 12 C 1.323167 2.200120 1.340179 7.188393 14.596595 13 C 3.609618 2.432534 1.452941 4.917627 12.381943 14 C 4.478349 2.869641 2.437465 3.778630 11.382373 15 C 4.910957 3.726984 3.281241 3.577891 10.926551 16 C 5.526678 4.201858 4.193111 3.978217 11.036156 17 C 6.100607 5.144093 5.121219 4.764466 11.226553 18 C 6.362630 5.813220 5.490778 5.029037 11.068857 19 C 5.631238 5.336041 4.736693 4.990897 11.295134 20 C 4.745803 4.253230 3.528889 4.469124 11.370678 21 C 5.770387 4.327595 3.756787 2.409108 9.955505 22 C 7.078232 5.392276 5.045498 1.301669 8.877460 23 C 9.190055 7.256634 7.183271 2.307292 7.767109 24 C 9.293227 7.566116 7.257006 1.377055 6.865373 25 C 10.618415 8.979255 8.586954 2.459699 5.389592 26 C 11.799280 10.040435 9.745721 3.737190 4.831676 27 C 13.031523 11.342201 10.983330 4.876923 3.509229 28 C 13.201554 11.689187 11.194520 5.074810 2.595169 29 C 12.166210 10.800927 10.209805 4.230108 3.509801 30 C 10.840762 9.427492 8.869340 2.846611 4.832444 31 C 14.558928 13.095016 12.565342 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554776 16.146876 33 H 2.151106 3.228110 2.128626 7.335947 14.520221 34 H 5.849460 4.196321 4.458586 4.074374 11.136469 35 H 7.391593 6.893258 6.574789 5.479090 10.801014 36 H 6.017834 4.873643 4.030567 2.576298 9.735620 37 H 10.051805 8.035420 8.076327 3.350236 7.729768 38 H 11.846151 9.956010 9.789014 4.091129 5.632954 39 H 13.942801 12.180176 11.882101 5.839034 3.491947 40 H 12.479163 11.273893 10.588505 4.862951 3.493082 41 H 10.062326 8.801781 8.150159 2.480963 5.648329 42 H 3.934215 3.308021 2.069236 4.966932 12.171475 43 H 4.155963 2.792340 2.085205 5.149550 12.512103 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054501 3.612654 1.517840 0.000000 15 C 4.645627 4.114298 2.695746 1.577391 0.000000 16 C 5.022707 5.027727 3.891033 2.589655 1.476469 17 C 5.728305 5.713230 4.984766 3.826575 2.448480 18 C 6.292872 5.846725 5.306309 4.376083 2.812364 19 C 5.791561 4.944906 4.520746 3.905636 2.442105 20 C 4.865319 3.896864 3.187934 2.689687 1.467321 21 C 5.470352 4.785866 2.599135 1.467166 1.586473 22 C 6.606357 6.171982 3.887750 2.619463 2.679734 23 C 8.505346 8.404683 6.089233 4.792604 4.887780 24 C 8.791696 8.375984 6.050793 4.834703 4.713025 25 C 10.189121 9.646967 7.336462 6.189840 5.937988 26 C 11.279892 10.865242 8.500223 7.333212 7.179257 27 C 12.569529 12.058003 9.711223 8.584656 8.344790 28 C 12.872739 12.166298 9.906941 8.852477 8.463093 29 C 11.938163 11.099419 8.935720 7.939739 7.447829 30 C 10.575011 9.796139 7.606990 6.570267 6.118730 31 C 14.267800 13.502745 11.269007 10.247556 9.817091 32 H 1.080241 3.137408 4.463141 4.870752 5.412235 33 H 3.151315 1.079551 2.875801 4.062005 4.425166 34 H 5.110733 5.455506 4.160091 2.758282 2.217625 35 H 7.344630 6.893832 6.352798 5.386290 3.812879 36 H 5.942252 4.881173 2.756782 2.175343 2.211877 37 H 9.280250 9.329167 7.031024 5.733448 5.866068 38 H 11.216776 10.978725 8.584426 7.387143 7.378662 39 H 13.423792 12.994110 10.615890 9.476086 9.294653 40 H 12.359262 11.379013 9.330774 8.420098 7.826554 41 H 9.895966 8.990340 6.913074 5.949657 5.389085 42 H 4.146585 2.666705 1.086070 2.177752 2.915638 43 H 3.904367 3.175887 1.092813 2.119589 3.567149 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783813 2.389216 1.353626 0.000000 20 C 2.439555 2.727921 2.346314 1.338914 0.000000 21 C 2.639089 3.741359 4.074391 3.659019 2.644537 22 C 3.098138 4.146495 4.665098 4.599612 3.857582 23 C 4.748977 5.607988 6.340039 6.639646 6.124037 24 C 4.809403 5.543656 5.970809 6.148844 5.719936 25 C 6.040925 6.588737 6.823580 7.025091 6.759295 26 C 7.158624 7.707414 8.051538 8.348681 8.088130 27 C 8.344274 8.780563 8.990178 9.289466 9.131961 28 C 8.571414 8.888141 8.870762 9.091469 9.043093 29 C 7.672981 7.947843 7.781685 7.900415 7.884187 30 C 6.366482 6.747152 6.681502 6.777211 6.654637 31 C 9.926305 10.166002 10.063064 10.287643 10.314563 32 H 5.547541 6.175020 6.865686 6.523120 5.705471 33 H 5.512913 6.113367 6.001576 4.919193 3.920734 34 H 1.082050 2.112245 3.396710 3.865783 3.430148 35 H 3.310037 2.181115 1.088788 2.160813 3.326640 36 H 3.477881 4.395222 4.393326 3.715570 2.709081 37 H 5.579851 6.384222 7.203247 7.608204 7.135641 38 H 7.262647 7.902424 8.425991 8.776109 8.434433 39 H 9.230058 9.676661 9.957099 10.306644 10.140544 40 H 8.130065 8.300111 7.946999 7.990545 8.072020 41 H 5.773655 6.113712 5.893181 5.864596 5.763494 42 H 4.309151 5.251118 5.278719 4.281641 2.975035 43 H 4.676240 5.872678 6.294014 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475934 0.000000 26 C 6.093782 4.721072 3.028388 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521990 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727397 6.620194 5.705426 4.229637 32 H 6.295437 7.319357 9.048536 9.453883 10.879158 33 H 5.003010 6.456212 8.792537 8.603231 9.779519 34 H 2.953474 3.063025 4.299723 4.663289 5.987348 35 H 4.923435 5.325379 6.754697 6.300203 6.963874 36 H 1.085130 2.130257 4.480272 3.914134 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288243 4.840317 2.737434 2.738096 2.162747 39 H 8.220321 6.865121 5.070724 4.653150 3.404464 40 H 6.953962 6.157770 5.889765 4.632822 3.404749 41 H 4.484965 3.744566 4.035312 2.679169 2.147681 42 H 2.758855 4.154234 6.485942 6.219241 7.373022 43 H 3.082922 4.120045 6.095588 6.159895 7.451874 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912824 13.227961 13.598327 12.712974 11.340633 33 H 11.050877 12.175496 12.169777 11.034501 9.786392 34 H 6.960535 8.219194 8.620552 7.867085 6.541900 35 H 8.145478 8.963310 8.751315 7.671548 6.704320 36 H 6.255147 7.325409 7.327910 6.258901 4.971227 37 H 2.922554 4.252530 5.282345 5.303575 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736077 9.783913 8.717546 7.449442 43 H 8.518511 9.747300 10.032400 9.151094 7.833146 31 32 33 34 35 31 C 0.000000 32 H 15.005787 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006955 5.504074 6.080876 0.000000 35 H 9.853177 7.879645 6.995891 4.191208 0.000000 36 H 8.646047 6.865136 4.864155 3.963004 5.178580 37 H 6.621964 9.745311 9.770885 5.004835 7.558368 38 H 4.582936 11.781735 11.257356 6.905167 8.589720 39 H 2.675690 14.045559 13.147774 9.024554 9.917554 40 H 2.676308 13.174783 11.220720 8.448191 7.758657 41 H 4.595884 10.705677 8.914611 6.104850 5.946265 42 H 11.092779 5.195701 2.573315 4.785297 6.272455 43 H 11.397385 4.810912 3.530615 4.753894 7.327035 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591472 2.279710 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590742 6.321168 4.956572 4.303199 0.000000 41 H 4.194844 4.776304 4.296273 4.955355 2.475330 42 H 2.491772 7.491310 8.824400 10.690179 8.997806 43 H 3.227715 6.971438 8.519138 10.597572 9.609843 41 42 43 41 H 0.000000 42 H 6.657795 0.000000 43 H 7.235692 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8802448127 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8460966034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000035 -0.000023 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3243 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2251 2160. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001293 -0.000000295 -0.000000071 2 9 -0.000000256 -0.000001689 0.000000050 3 9 -0.000001306 0.000001059 0.000000035 4 8 0.000001064 0.000000669 -0.000000063 5 1 0.000001213 0.000000778 -0.000000138 6 7 0.000000018 0.000002000 0.000000013 7 7 0.000000878 0.000001455 -0.000000223 8 7 0.000000352 0.000001871 -0.000000107 9 7 -0.000000001 -0.000000156 -0.000000006 10 7 -0.000000951 -0.000001980 0.000000099 11 6 0.000000566 0.000001444 -0.000000024 12 6 -0.000000217 0.000002199 0.000000175 13 6 0.000000127 0.000001702 -0.000000007 14 6 0.000000318 0.000000829 -0.000000146 15 6 -0.000000266 0.000000325 0.000000101 16 6 -0.000000128 -0.000000445 -0.000000057 17 6 -0.000000447 -0.000001126 0.000000025 18 6 -0.000001239 -0.000000694 0.000000162 19 6 -0.000001563 -0.000000309 0.000000107 20 6 -0.000000885 0.000000662 0.000000111 21 6 0.000000108 0.000000527 0.000000139 22 6 0.000000426 0.000000133 -0.000000137 23 6 0.000001179 -0.000000635 -0.000000160 24 6 0.000000518 -0.000000610 0.000000019 25 6 0.000000190 -0.000000841 -0.000000010 26 6 0.000000646 -0.000001206 -0.000000122 27 6 0.000000344 -0.000001461 0.000000018 28 6 -0.000000384 -0.000001538 -0.000000006 29 6 -0.000000892 -0.000001039 0.000000087 30 6 -0.000000583 -0.000000918 0.000000025 31 6 -0.000000816 -0.000001637 0.000000180 32 1 0.000001063 0.000001430 -0.000000130 33 1 -0.000000664 0.000002379 0.000000062 34 1 0.000000613 -0.000000675 -0.000000107 35 1 -0.000001629 -0.000001325 0.000000228 36 1 -0.000000353 0.000000910 0.000000016 37 1 0.000001647 -0.000001072 -0.000000135 38 1 0.000001277 -0.000001303 -0.000000091 39 1 0.000000729 -0.000001789 -0.000000042 40 1 -0.000001487 -0.000001019 0.000000141 41 1 -0.000000941 -0.000000524 0.000000075 42 1 -0.000000294 0.000001890 0.000000002 43 1 0.000000735 0.000002024 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000045 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 47 DE= -2.09D-11 DEPred=-9.95D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00173 0.00289 0.00898 0.01073 Eigenvalues --- 0.01201 0.01474 0.01545 0.01589 0.01801 Eigenvalues --- 0.01843 0.01892 0.01963 0.02070 0.02087 Eigenvalues --- 0.02100 0.02123 0.02151 0.02160 0.02189 Eigenvalues --- 0.02205 0.02212 0.02219 0.02283 0.02372 Eigenvalues --- 0.02449 0.02473 0.02555 0.02570 0.02664 Eigenvalues --- 0.02775 0.03487 0.04498 0.05222 0.05607 Eigenvalues --- 0.05771 0.06203 0.06649 0.06981 0.07463 Eigenvalues --- 0.07633 0.08296 0.09022 0.10115 0.12252 Eigenvalues --- 0.13009 0.14487 0.15700 0.15889 0.15961 Eigenvalues --- 0.15984 0.16001 0.16007 0.16022 0.16105 Eigenvalues --- 0.16590 0.17637 0.18231 0.19734 0.21114 Eigenvalues --- 0.21972 0.22333 0.22757 0.22929 0.23812 Eigenvalues --- 0.23949 0.24222 0.24423 0.24872 0.24983 Eigenvalues --- 0.25014 0.25245 0.25923 0.26262 0.27169 Eigenvalues --- 0.28568 0.29741 0.30490 0.30785 0.31884 Eigenvalues --- 0.32325 0.33200 0.34350 0.34821 0.34986 Eigenvalues --- 0.35053 0.35170 0.35194 0.35335 0.35394 Eigenvalues --- 0.35431 0.35443 0.35585 0.35687 0.35763 Eigenvalues --- 0.35973 0.35985 0.36279 0.39969 0.40258 Eigenvalues --- 0.42015 0.42554 0.43802 0.45807 0.46387 Eigenvalues --- 0.46645 0.47817 0.48377 0.48681 0.49780 Eigenvalues --- 0.50361 0.51295 0.52290 0.52708 0.53616 Eigenvalues --- 0.55157 0.56677 0.57632 0.58025 0.62130 Eigenvalues --- 0.64474 0.67047 1.28270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.22470523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65327 0.34673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98084 0.00000 -0.00000 -0.00001 -0.00001 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 -0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 -0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.471837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727199 5.241093 7.313609 2 9 0 -1.081361 8.017148 3.886894 3 9 0 3.942447 9.708329 4.066138 4 8 0 3.113866 5.632731 4.849607 5 1 0 3.282126 5.418398 3.910317 6 7 0 5.206258 7.486938 0.927403 7 7 0 4.349423 6.049168 2.434148 8 7 0 4.957292 7.084201 3.061991 9 7 0 2.067183 7.504672 8.473888 10 7 0 -0.540571 9.411102 15.373826 11 6 0 4.522834 6.339679 1.157286 12 6 0 5.457094 7.928634 2.149187 13 6 0 4.960864 7.154023 4.513249 14 6 0 3.562650 6.916481 5.053997 15 6 0 2.450274 8.030525 4.955644 16 6 0 1.092423 7.559619 4.617332 17 6 0 0.153112 8.435559 4.211294 18 6 0 0.395682 9.854137 4.353579 19 6 0 1.685394 10.264655 4.333171 20 6 0 2.693470 9.394607 4.472765 21 6 0 3.119541 7.537867 6.307038 22 6 0 2.338255 6.871697 7.369260 23 6 0 1.066911 5.465434 8.879546 24 6 0 1.346001 6.720203 9.346118 25 6 0 0.942465 7.281830 10.650002 26 6 0 0.409319 6.470505 11.659571 27 6 0 0.024155 7.012979 12.874870 28 6 0 0.174533 8.386489 13.099250 29 6 0 0.712695 9.206917 12.101772 30 6 0 1.092251 8.653153 10.889194 31 6 0 -0.220857 8.953114 14.357201 32 1 0 4.143360 5.700709 0.373298 33 1 0 5.982904 8.833417 2.414369 34 1 0 0.856107 6.508075 4.713474 35 1 0 -0.443181 10.491880 4.627533 36 1 0 3.765443 8.310120 6.711937 37 1 0 0.508846 4.673445 9.356963 38 1 0 0.301196 5.402500 11.506954 39 1 0 -0.386345 6.377568 13.651160 40 1 0 0.829818 10.270152 12.277749 41 1 0 1.509377 9.282308 10.112196 42 1 0 5.360751 8.120041 4.807268 43 1 0 5.603796 6.363898 4.908954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228466 0.000000 3 F 5.950595 5.303854 0.000000 4 O 2.854388 4.920587 4.232123 0.000000 5 H 3.745882 5.078786 4.343249 0.978016 0.000000 6 N 7.611261 6.969495 4.047649 4.816625 4.108396 7 N 5.598052 5.956243 4.027218 2.744898 1.927711 8 N 5.648610 6.165726 2.987351 2.949670 2.510127 9 N 2.566248 5.587171 5.272663 4.211309 5.162830 10 N 9.354082 11.583832 12.167563 11.763936 12.726615 11 C 6.850021 6.455359 4.488438 4.014748 3.157103 12 C 6.914206 6.766007 3.022610 4.249018 3.759434 13 C 4.685926 6.135616 2.785958 2.416375 2.488791 14 C 3.358817 4.913291 2.985720 1.375207 1.905505 15 C 3.723408 3.689831 2.415124 2.490184 2.933922 16 C 3.612258 2.338420 3.611565 2.802334 3.143167 17 C 4.722999 1.343215 4.000009 4.126663 4.357129 18 C 5.640469 2.402911 3.561379 5.045278 5.310727 19 C 5.841313 3.592406 2.339892 4.874624 5.120016 20 C 5.124037 4.060786 1.350448 3.804005 4.058707 21 C 2.868269 4.871794 3.226409 2.398683 3.203569 22 C 1.742228 5.013252 4.640099 2.912947 3.868754 23 C 1.714196 6.004406 7.031341 4.523098 5.440829 24 C 2.542474 6.113696 6.599137 4.952429 5.915337 25 C 3.988977 7.097619 7.631189 6.409297 7.373585 26 C 4.704853 8.064040 8.979238 7.375096 8.331319 27 C 6.080096 9.111215 10.010579 8.709550 9.670589 28 C 6.765939 9.304901 9.876312 9.180385 10.144121 29 C 6.299483 8.492256 8.674913 8.434117 9.383752 30 C 4.982983 7.359435 7.469344 7.048864 7.997744 31 C 8.196719 10.547218 11.126968 10.608471 11.571624 32 H 7.363219 6.708871 5.453298 4.593672 3.651291 33 H 7.417437 7.262125 2.767179 4.940258 4.603739 34 H 3.020720 2.591200 4.492901 2.425331 2.778133 35 H 6.284610 2.660850 4.490306 6.026046 6.335024 36 H 3.733011 5.617669 2.997761 3.325844 4.055210 37 H 2.445793 6.605359 8.070471 5.293639 6.157271 38 H 4.432119 8.173931 9.336198 7.230794 8.160581 39 H 6.776666 9.925329 11.032001 9.501242 10.452833 40 H 7.123160 8.895790 8.799696 9.049853 9.978339 41 H 4.920462 6.860534 6.531166 6.602169 7.519025 42 H 5.269990 6.508339 2.254666 3.352163 3.524781 43 H 4.697984 6.961979 3.828268 2.595742 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173344 6.618578 6.149647 0.000000 10 N 15.666129 14.235516 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400705 12 C 1.323167 2.200120 1.340179 7.188399 14.596601 13 C 3.609618 2.432535 1.452941 4.917623 12.381936 14 C 4.478353 2.869643 2.437466 3.778631 11.382374 15 C 4.910974 3.726995 3.281248 3.577893 10.926557 16 C 5.526708 4.201881 4.193127 3.978216 11.036159 17 C 6.100664 5.144136 5.121250 4.764444 11.226531 18 C 6.362700 5.813267 5.490813 5.029001 11.068816 19 C 5.631293 5.336073 4.736718 4.990872 11.295111 20 C 4.745830 4.253246 3.528901 4.469125 11.370683 21 C 5.770395 4.327599 3.756790 2.409107 9.955504 22 C 7.078240 5.392280 5.045500 1.301669 8.877460 23 C 9.190062 7.256637 7.183273 2.307292 7.767108 24 C 9.293236 7.566120 7.257008 1.377055 6.865373 25 C 10.618424 8.979258 8.586955 2.459699 5.389592 26 C 11.799288 10.040437 9.745720 3.737190 4.831676 27 C 13.031532 11.342203 10.983329 4.876922 3.509229 28 C 13.201565 11.689191 11.194521 5.074810 2.595169 29 C 12.166223 10.800932 10.209807 4.230108 3.509801 30 C 10.840774 9.427497 8.869343 2.846612 4.832445 31 C 14.558940 13.095020 12.565342 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554786 16.146891 33 H 2.151106 3.228110 2.128626 7.335953 14.520226 34 H 5.849471 4.196329 4.458590 4.074387 11.136489 35 H 7.391671 6.893307 6.574823 5.479032 10.800943 36 H 6.017842 4.873645 4.030569 2.576296 9.735617 37 H 10.051811 8.035423 8.076329 3.350236 7.729768 38 H 11.846156 9.956009 9.789011 4.091127 5.632954 39 H 13.942808 12.180177 11.882099 5.839033 3.491947 40 H 12.479177 11.273899 10.588508 4.862952 3.493082 41 H 10.062341 8.801788 8.150164 2.480964 5.648330 42 H 3.934214 3.308021 2.069235 4.966929 12.171467 43 H 4.155961 2.792342 2.085204 5.149539 12.512083 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612657 1.517840 0.000000 15 C 4.645643 4.114310 2.695743 1.577387 0.000000 16 C 5.022738 5.027749 3.891038 2.589657 1.476471 17 C 5.728364 5.713272 4.984776 3.826578 2.448482 18 C 6.292940 5.846776 5.306317 4.376082 2.812364 19 C 5.791610 4.944947 4.520748 3.905631 2.442100 20 C 4.865342 3.896884 3.187936 2.689687 1.467322 21 C 5.470360 4.785873 2.599132 1.467168 1.586473 22 C 6.606364 6.171987 3.887748 2.619464 2.679733 23 C 8.505352 8.404688 6.089232 4.792606 4.887779 24 C 8.791703 8.375989 6.050790 4.834704 4.713027 25 C 10.189129 9.646972 7.336457 6.189841 5.937991 26 C 11.279899 10.865245 8.500216 7.333212 7.179261 27 C 12.569536 12.058007 9.711216 8.584657 8.344795 28 C 12.872749 12.166304 9.906935 8.852478 8.463097 29 C 11.938174 11.099427 8.935715 7.939741 7.447833 30 C 10.575022 9.796147 7.606986 6.570268 6.118733 31 C 14.267810 13.502751 11.269000 10.247556 9.817096 32 H 1.080241 3.137408 4.463141 4.870756 5.412253 33 H 3.151316 1.079551 2.875800 4.062008 4.425177 34 H 5.110745 5.455513 4.160092 2.758283 2.217626 35 H 7.344705 6.893886 6.352799 5.386282 3.812874 36 H 5.942258 4.881178 2.756778 2.175344 2.211879 37 H 9.280256 9.329172 7.031024 5.733450 5.866067 38 H 11.216780 10.978726 8.584419 7.387142 7.378666 39 H 13.423799 12.994112 10.615882 9.476086 9.294658 40 H 12.359275 11.379022 9.330770 8.420100 7.826559 41 H 9.895979 8.990350 6.913072 5.949659 5.389088 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175883 1.092813 2.119590 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783807 2.389212 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741349 4.074373 3.659003 2.644538 22 C 3.098135 4.146476 4.665069 4.599589 3.857581 23 C 4.748971 5.607963 6.340003 6.639621 6.124035 24 C 4.809401 5.543632 5.970770 6.148818 5.719937 25 C 6.040924 6.588712 6.823538 7.025065 6.759297 26 C 7.158626 7.707393 8.051501 8.348657 8.088133 27 C 8.344277 8.780542 8.990140 9.289442 9.131964 28 C 8.571416 8.888117 8.870719 9.091443 9.043096 29 C 7.672980 7.947816 7.781638 7.900387 7.884190 30 C 6.366480 6.747123 6.681454 6.777181 6.654639 31 C 9.926307 10.165980 10.063022 10.287619 10.314567 32 H 5.547575 6.175087 6.865763 6.523174 5.705497 33 H 5.512931 6.113403 6.001621 4.919231 3.920753 34 H 1.082050 2.112245 3.396711 3.865778 3.430146 35 H 3.310036 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395212 4.393305 3.715554 2.709083 37 H 5.579845 6.384196 7.203210 7.608179 7.135639 38 H 7.262650 7.902407 8.425958 8.776087 8.434436 39 H 9.230062 9.676643 9.957063 10.306622 10.140548 40 H 8.130064 8.300082 7.946950 7.990516 8.072023 41 H 5.773650 6.113680 5.893129 5.864564 5.763494 42 H 4.309150 5.251118 5.278715 4.281634 2.975030 43 H 4.676246 5.872688 6.294018 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279652 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270227 2.794424 29 C 6.492886 5.521990 4.950445 3.765428 2.422063 30 C 5.133217 4.137154 3.768405 2.486316 1.400062 31 C 8.829852 7.727397 6.620194 5.705426 4.229637 32 H 6.295446 7.319365 9.048544 9.453893 10.879169 33 H 5.003016 6.456218 8.792542 8.603237 9.779524 34 H 2.953481 3.063035 4.299732 4.663302 5.987363 35 H 4.923405 5.325334 6.754640 6.300140 6.963804 36 H 1.085130 2.130257 4.480272 3.914133 4.953275 37 H 4.931803 3.482818 1.080098 2.211372 2.943408 38 H 6.288241 4.840316 2.737435 2.738096 2.162747 39 H 8.220319 6.865121 5.070724 4.653150 3.404464 40 H 6.953963 6.157771 5.889764 4.632822 3.404749 41 H 4.484966 3.744567 4.035310 2.679169 2.147681 42 H 2.758852 4.154233 6.485943 6.219239 7.373018 43 H 3.082915 4.120038 6.095585 6.159885 7.451861 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912834 13.227971 13.598340 12.712988 11.340646 33 H 11.050880 12.175499 12.169782 11.034509 9.786400 34 H 6.960553 8.219213 8.620570 7.867100 6.541914 35 H 8.145414 8.963243 8.751242 7.671469 6.704242 36 H 6.255144 7.325405 7.327907 6.258900 4.971227 37 H 2.922556 4.252531 5.282345 5.303574 4.304203 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613461 9.736070 9.783907 8.717541 7.449438 43 H 8.518496 9.747283 10.032383 9.151079 7.833134 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458536 4.166984 0.000000 34 H 10.006974 5.504089 6.080883 0.000000 35 H 9.853104 7.879733 6.995939 4.191210 0.000000 36 H 8.646044 6.865144 4.864161 3.963010 5.178546 37 H 6.621964 9.745317 9.770890 5.004843 7.558311 38 H 4.582937 11.781742 11.257357 6.905186 8.589664 39 H 2.675690 14.045568 13.147775 9.024575 9.917492 40 H 2.676309 13.174799 11.220729 8.448205 7.758576 41 H 4.595884 10.705692 8.914621 6.104861 5.946182 42 H 11.092772 5.195700 2.573313 4.785295 6.272444 43 H 11.397367 4.810912 3.530610 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591467 2.279714 0.000000 39 H 8.314139 4.705904 2.453791 0.000000 40 H 6.590742 6.321166 4.956572 4.303199 0.000000 41 H 4.194846 4.776301 4.296273 4.955355 2.475330 42 H 2.491768 7.491311 8.824394 10.690171 8.997801 43 H 3.227703 6.971436 8.519122 10.597553 9.609829 41 42 43 41 H 0.000000 42 H 6.657793 0.000000 43 H 7.235682 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797206278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455724346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000021 0.000007 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2027 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2251 2160. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001301 -0.000000289 -0.000000159 2 9 -0.000000266 -0.000001669 -0.000000013 3 9 -0.000001133 0.000001211 0.000000223 4 8 0.000001077 0.000000662 -0.000000136 5 1 0.000001262 0.000000793 -0.000000084 6 7 0.000000019 0.000002088 -0.000000029 7 7 0.000000935 0.000001543 -0.000000070 8 7 0.000000301 0.000001772 -0.000000030 9 7 0.000000045 -0.000000193 -0.000000074 10 7 -0.000000986 -0.000001999 -0.000000036 11 6 0.000000569 0.000001557 -0.000000055 12 6 -0.000000244 0.000002008 0.000000101 13 6 0.000000339 0.000001691 -0.000000215 14 6 0.000000337 0.000000687 -0.000000018 15 6 -0.000000430 0.000000525 -0.000000297 16 6 0.000000151 -0.000000496 0.000000191 17 6 -0.000000515 -0.000000958 0.000000192 18 6 -0.000001415 -0.000001245 0.000000114 19 6 -0.000001194 0.000000322 0.000000018 20 6 -0.000001190 0.000000031 0.000000182 21 6 0.000000030 0.000000487 0.000000107 22 6 0.000000407 0.000000101 0.000000101 23 6 0.000001294 -0.000000763 -0.000000113 24 6 0.000000484 -0.000000473 -0.000000106 25 6 0.000000177 -0.000000864 0.000000019 26 6 0.000000667 -0.000001214 -0.000000095 27 6 0.000000321 -0.000001615 -0.000000060 28 6 -0.000000400 -0.000001515 -0.000000103 29 6 -0.000000819 -0.000001020 0.000000005 30 6 -0.000000555 -0.000000858 0.000000032 31 6 -0.000000808 -0.000001555 0.000000501 32 1 0.000000984 0.000001463 -0.000000149 33 1 -0.000000717 0.000002386 0.000000040 34 1 0.000000592 -0.000000539 -0.000000002 35 1 -0.000001691 -0.000001266 0.000000018 36 1 -0.000000431 0.000000940 0.000000003 37 1 0.000001649 -0.000001060 -0.000000139 38 1 0.000001224 -0.000001276 -0.000000112 39 1 0.000000666 -0.000001769 -0.000000031 40 1 -0.000001472 -0.000001009 0.000000177 41 1 -0.000000915 -0.000000543 0.000000102 42 1 -0.000000320 0.000001911 0.000000033 43 1 0.000000670 0.000002008 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000081 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 48 DE= -2.86D-11 DEPred=-1.47D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00220 0.00278 0.00952 0.01078 Eigenvalues --- 0.01234 0.01463 0.01557 0.01608 0.01802 Eigenvalues --- 0.01846 0.01893 0.02005 0.02079 0.02085 Eigenvalues --- 0.02104 0.02142 0.02151 0.02164 0.02189 Eigenvalues --- 0.02206 0.02212 0.02222 0.02287 0.02384 Eigenvalues --- 0.02435 0.02472 0.02548 0.02574 0.02684 Eigenvalues --- 0.02763 0.03505 0.04774 0.05313 0.05554 Eigenvalues --- 0.05806 0.06187 0.06677 0.07080 0.07575 Eigenvalues --- 0.07691 0.08334 0.09059 0.09943 0.12240 Eigenvalues --- 0.12992 0.14764 0.15727 0.15897 0.15963 Eigenvalues --- 0.15989 0.16001 0.16007 0.16027 0.16111 Eigenvalues --- 0.16644 0.17630 0.18284 0.19861 0.21181 Eigenvalues --- 0.21987 0.22382 0.22819 0.22941 0.23845 Eigenvalues --- 0.23983 0.24226 0.24520 0.24855 0.24994 Eigenvalues --- 0.25021 0.25264 0.25956 0.26521 0.27299 Eigenvalues --- 0.28425 0.30002 0.30623 0.30896 0.31926 Eigenvalues --- 0.32381 0.33215 0.34375 0.34837 0.34985 Eigenvalues --- 0.35059 0.35173 0.35195 0.35334 0.35405 Eigenvalues --- 0.35436 0.35440 0.35600 0.35700 0.35773 Eigenvalues --- 0.35975 0.35988 0.36352 0.40233 0.40315 Eigenvalues --- 0.42017 0.42554 0.44122 0.45824 0.46550 Eigenvalues --- 0.46665 0.47821 0.48467 0.48883 0.49829 Eigenvalues --- 0.50585 0.51239 0.52339 0.52818 0.53645 Eigenvalues --- 0.55223 0.56700 0.57758 0.58026 0.62326 Eigenvalues --- 0.64496 0.67430 1.28289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.24783814D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36450 0.63550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00001 2.98084 R22 2.77254 0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 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D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.697519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727214 5.241086 7.313619 2 9 0 -1.081346 8.017142 3.886875 3 9 0 3.942466 9.708328 4.066176 4 8 0 3.113866 5.632729 4.849611 5 1 0 3.282123 5.418397 3.910320 6 7 0 5.206227 7.486956 0.927401 7 7 0 4.349407 6.049175 2.434144 8 7 0 4.957283 7.084203 3.061989 9 7 0 2.067189 7.504670 8.473893 10 7 0 -0.540590 9.411107 15.373820 11 6 0 4.522805 6.339696 1.157283 12 6 0 5.457076 7.928643 2.149187 13 6 0 4.960867 7.154014 4.513247 14 6 0 3.562655 6.916476 5.054002 15 6 0 2.450279 8.030525 4.955653 16 6 0 1.092430 7.559619 4.617339 17 6 0 0.153125 8.435556 4.211281 18 6 0 0.395696 9.854134 4.353549 19 6 0 1.685408 10.264656 4.333156 20 6 0 2.693479 9.394605 4.472773 21 6 0 3.119549 7.537862 6.307044 22 6 0 2.338265 6.871693 7.369267 23 6 0 1.066925 5.465428 8.879554 24 6 0 1.346009 6.720200 9.346124 25 6 0 0.942468 7.281829 10.650006 26 6 0 0.409321 6.470504 11.659574 27 6 0 0.024151 7.012980 12.874872 28 6 0 0.174526 8.386490 13.099249 29 6 0 0.712690 9.206917 12.101772 30 6 0 1.092251 8.653152 10.889195 31 6 0 -0.220871 8.953117 14.357197 32 1 0 4.143321 5.700732 0.373293 33 1 0 5.982889 8.833424 2.414370 34 1 0 0.856110 6.508077 4.713493 35 1 0 -0.443172 10.491882 4.627478 36 1 0 3.765453 8.310114 6.711942 37 1 0 0.508862 4.673438 9.356973 38 1 0 0.301200 5.402499 11.506959 39 1 0 -0.386351 6.377570 13.651161 40 1 0 0.829810 10.270153 12.277746 41 1 0 1.509379 9.282306 10.112197 42 1 0 5.360762 8.120028 4.807270 43 1 0 5.603796 6.363882 4.908943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228486 0.000000 3 F 5.950586 5.303861 0.000000 4 O 2.854386 4.920578 4.232122 0.000000 5 H 3.745881 5.078768 4.343254 0.978016 0.000000 6 N 7.611257 6.969444 4.047653 4.816623 4.108395 7 N 5.598051 5.956206 4.027224 2.744898 1.927711 8 N 5.648608 6.165699 2.987353 2.949670 2.510127 9 N 2.566248 5.587185 5.272642 4.211309 5.162829 10 N 9.354082 11.583844 12.167536 11.763935 12.726614 11 C 6.850018 6.455308 4.488444 4.014748 3.157103 12 C 6.914201 6.765970 3.022610 4.249017 3.759434 13 C 4.685924 6.135606 2.785953 2.416374 2.488789 14 C 3.358815 4.913287 2.985715 1.375207 1.905505 15 C 3.723412 3.689829 2.415122 2.490185 2.933922 16 C 3.612266 2.338420 3.611570 2.802331 3.143160 17 C 4.723018 1.343215 4.000014 4.126656 4.357115 18 C 5.640493 2.402910 3.561379 5.045274 5.310713 19 C 5.841332 3.592410 2.339891 4.874625 5.120011 20 C 5.124040 4.060786 1.350449 3.804004 4.058705 21 C 2.868269 4.871801 3.226392 2.398683 3.203568 22 C 1.742228 5.013266 4.640083 2.912946 3.868753 23 C 1.714196 6.004428 7.031326 4.523097 5.440828 24 C 2.542474 6.113714 6.599117 4.952428 5.915336 25 C 3.988977 7.097636 7.631166 6.409296 7.373583 26 C 4.704853 8.064058 8.979216 7.375096 8.331319 27 C 6.080096 9.111232 10.010555 8.709549 9.670588 28 C 6.765939 9.304916 9.876287 9.180384 10.144119 29 C 6.299483 8.492270 8.674887 8.434116 9.383750 30 C 4.982983 7.359451 7.469318 7.048863 7.997742 31 C 8.196719 10.547232 11.126942 10.608471 11.571623 32 H 7.363217 6.708812 5.453306 4.593672 3.651292 33 H 7.417431 7.262093 2.767173 4.940257 4.603739 34 H 3.020719 2.591198 4.492907 2.425330 2.778134 35 H 6.284647 2.660845 4.490305 6.026047 6.335013 36 H 3.733010 5.617677 2.997735 3.325843 4.055209 37 H 2.445793 6.605383 8.070458 5.293638 6.157270 38 H 4.432118 8.173950 9.336179 7.230794 8.160581 39 H 6.776666 9.925346 11.031978 9.501242 10.452832 40 H 7.123160 8.895802 8.799668 9.049852 9.978337 41 H 4.920463 6.860549 6.531140 6.602167 7.519022 42 H 5.269987 6.508338 2.254658 3.352163 3.524780 43 H 4.697981 6.961969 3.828262 2.595738 2.698399 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173336 6.618576 6.149646 0.000000 10 N 15.666118 14.235514 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805127 15.400697 12 C 1.323167 2.200120 1.340179 7.188393 14.596596 13 C 3.609618 2.432534 1.452941 4.917626 12.381944 14 C 4.478349 2.869642 2.437465 3.778630 11.382374 15 C 4.910960 3.726989 3.281243 3.577890 10.926550 16 C 5.526684 4.201866 4.193116 3.978214 11.036152 17 C 6.100618 5.144104 5.121226 4.764458 11.226541 18 C 6.362644 5.813232 5.490786 5.029027 11.068842 19 C 5.631247 5.336049 4.736698 4.990891 11.295126 20 C 4.745807 4.253235 3.528891 4.469123 11.370677 21 C 5.770388 4.327597 3.756788 2.409108 9.955505 22 C 7.078233 5.392278 5.045498 1.301669 8.877460 23 C 9.190056 7.256636 7.183271 2.307292 7.767108 24 C 9.293228 7.566118 7.257007 1.377055 6.865374 25 C 10.618415 8.979256 8.586954 2.459699 5.389593 26 C 11.799280 10.040436 9.745720 3.737190 4.831676 27 C 13.031524 11.342202 10.983329 4.876922 3.509229 28 C 13.201555 11.689189 11.194521 5.074810 2.595169 29 C 12.166211 10.800929 10.209806 4.230108 3.509801 30 C 10.840763 9.427494 8.869342 2.846612 4.832445 31 C 14.558929 13.095018 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554779 16.146879 33 H 2.151106 3.228110 2.128626 7.335947 14.520221 34 H 5.849462 4.196325 4.458588 4.074373 11.136468 35 H 7.391607 6.893270 6.574797 5.479075 10.800992 36 H 6.017834 4.873643 4.030567 2.576299 9.735621 37 H 10.051806 8.035421 8.076327 3.350236 7.729768 38 H 11.846151 9.956010 9.789012 4.091128 5.632954 39 H 13.942802 12.180177 11.882100 5.839033 3.491947 40 H 12.479164 11.273896 10.588507 4.862952 3.493083 41 H 10.062328 8.801784 8.150161 2.480964 5.648330 42 H 3.934215 3.308021 2.069235 4.966932 12.171475 43 H 4.155963 2.792340 2.085205 5.149549 12.512102 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054502 3.612653 1.517840 0.000000 15 C 4.645631 4.114300 2.695746 1.577390 0.000000 16 C 5.022715 5.027731 3.891035 2.589656 1.476470 17 C 5.728319 5.713238 4.984768 3.826575 2.448481 18 C 6.292887 5.846734 5.306311 4.376083 2.812364 19 C 5.791571 4.944912 4.520747 3.905635 2.442104 20 C 4.865324 3.896866 3.187935 2.689687 1.467321 21 C 5.470354 4.785867 2.599134 1.467167 1.586473 22 C 6.606359 6.171982 3.887749 2.619463 2.679733 23 C 8.505347 8.404683 6.089232 4.792604 4.887780 24 C 8.791697 8.375984 6.050793 4.834703 4.713024 25 C 10.189122 9.646967 7.336461 6.189840 5.937987 26 C 11.279893 10.865241 8.500220 7.333212 7.179257 27 C 12.569530 12.058002 9.711221 8.584656 8.344790 28 C 12.872741 12.166298 9.906941 8.852478 8.463091 29 C 11.938165 11.099420 8.935721 7.939740 7.447827 30 C 10.575013 9.796140 7.606991 6.570268 6.118727 31 C 14.267802 13.502745 11.269007 10.247556 9.817089 32 H 1.080241 3.137409 4.463141 4.870754 5.412241 33 H 3.151316 1.079551 2.875801 4.062004 4.425166 34 H 5.110737 5.455507 4.160091 2.758282 2.217625 35 H 7.344646 6.893842 6.352799 5.386289 3.812878 36 H 5.942253 4.881172 2.756780 2.175343 2.211878 37 H 9.280252 9.329167 7.031023 5.733448 5.866068 38 H 11.216777 10.978723 8.584422 7.387142 7.378663 39 H 13.423794 12.994109 10.615887 9.476086 9.294653 40 H 12.359264 11.379015 9.330777 8.420099 7.826551 41 H 9.895968 8.990342 6.913077 5.949658 5.389081 42 H 4.146585 2.666704 1.086070 2.177752 2.915637 43 H 3.904367 3.175886 1.092813 2.119589 3.567149 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783812 2.389215 1.353625 0.000000 20 C 2.439556 2.727921 2.346314 1.338914 0.000000 21 C 2.639088 3.741357 4.074388 3.659017 2.644538 22 C 3.098137 4.146490 4.665092 4.599608 3.857582 23 C 4.748975 5.607983 6.340033 6.639642 6.124037 24 C 4.809400 5.543648 5.970799 6.148838 5.719936 25 C 6.040921 6.588728 6.823568 7.025084 6.759295 26 C 7.158623 7.707409 8.051530 8.348676 8.088130 27 C 8.344272 8.780556 8.990169 9.289461 9.131961 28 C 8.571410 8.888130 8.870747 9.091461 9.043092 29 C 7.672974 7.947827 7.781666 7.900404 7.884185 30 C 6.366474 6.747136 6.681483 6.777200 6.654634 31 C 9.926300 10.165991 10.063049 10.287635 10.314562 32 H 5.547551 6.175036 6.865704 6.523132 5.705477 33 H 5.512915 6.113373 6.001582 4.919197 3.920735 34 H 1.082050 2.112245 3.396710 3.865782 3.430147 35 H 3.310037 2.181116 1.088788 2.160813 3.326640 36 H 3.477881 4.395220 4.393322 3.715568 2.709082 37 H 5.579850 6.384217 7.203240 7.608201 7.135641 38 H 7.262649 7.902423 8.425987 8.776107 8.434434 39 H 9.230058 9.676657 9.957092 10.306641 10.140545 40 H 8.130056 8.300092 7.946976 7.990532 8.072017 41 H 5.773644 6.113692 5.893157 5.864582 5.763489 42 H 4.309152 5.251118 5.278719 4.281640 2.975035 43 H 4.676242 5.872681 6.294015 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950445 3.765428 2.422063 30 C 5.133217 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295439 7.319359 9.048539 9.453886 10.879161 33 H 5.003010 6.456212 8.792537 8.603231 9.779518 34 H 2.953475 3.063026 4.299724 4.663289 5.987348 35 H 4.923430 5.325370 6.754686 6.300189 6.963856 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288241 4.840316 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953963 6.157771 5.889764 4.632822 3.404749 41 H 4.484966 3.744566 4.035311 2.679169 2.147681 42 H 2.758854 4.154233 6.485942 6.219241 7.373022 43 H 3.082920 4.120043 6.095587 6.159894 7.451872 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912827 13.227964 13.598330 12.712976 11.340635 33 H 11.050875 12.175494 12.169777 11.034502 9.786393 34 H 6.960537 8.219196 8.620551 7.867081 6.541896 35 H 8.145465 8.963295 8.751293 7.671520 6.704294 36 H 6.255146 7.325408 7.327911 6.258904 4.971230 37 H 2.922555 4.252530 5.282345 5.303574 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736075 9.783913 8.717548 7.449444 43 H 8.518507 9.747296 10.032399 9.151095 7.833148 31 32 33 34 35 31 C 0.000000 32 H 15.005790 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006954 5.504080 6.080876 0.000000 35 H 9.853154 7.879666 6.995898 4.191209 0.000000 36 H 8.646049 6.865138 4.864154 3.963005 5.178574 37 H 6.621964 9.745313 9.770885 5.004837 7.558359 38 H 4.582937 11.781738 11.257353 6.905172 8.589713 39 H 2.675690 14.045562 13.147771 9.024558 9.917543 40 H 2.676309 13.174785 11.220722 8.448185 7.758625 41 H 4.595884 10.705680 8.914613 6.104843 5.946232 42 H 11.092780 5.195701 2.573314 4.785297 6.272453 43 H 11.397385 4.810912 3.530615 4.753894 7.327034 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591469 2.279713 0.000000 39 H 8.314142 4.705903 2.453792 0.000000 40 H 6.590746 6.321166 4.956572 4.303199 0.000000 41 H 4.194850 4.776302 4.296273 4.955355 2.475330 42 H 2.491770 7.491309 8.824396 10.690176 8.997809 43 H 3.227712 6.971437 8.519131 10.597567 9.609847 41 42 43 41 H 0.000000 42 H 6.657799 0.000000 43 H 7.235697 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8802263840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8460781753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000014 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2669 604. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3329 1225. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001289 -0.000000300 -0.000000112 2 9 -0.000000225 -0.000001650 0.000000058 3 9 -0.000001122 0.000001149 0.000000038 4 8 0.000001116 0.000000687 -0.000000111 5 1 0.000001211 0.000000781 -0.000000114 6 7 0.000000096 0.000002023 -0.000000046 7 7 0.000000758 0.000001420 -0.000000111 8 7 0.000000307 0.000001774 -0.000000002 9 7 0.000000076 -0.000000127 0.000000060 10 7 -0.000000973 -0.000001952 0.000000115 11 6 0.000000736 0.000001627 -0.000000021 12 6 -0.000000248 0.000002095 -0.000000102 13 6 0.000000119 0.000001711 0.000000029 14 6 0.000000290 0.000000871 -0.000000067 15 6 -0.000000086 0.000000171 0.000000107 16 6 -0.000000061 -0.000000470 -0.000000035 17 6 -0.000000516 -0.000000992 -0.000000013 18 6 -0.000001201 -0.000000639 0.000000154 19 6 -0.000001721 -0.000000346 0.000000197 20 6 -0.000001063 0.000000536 0.000000044 21 6 0.000000079 0.000000567 -0.000000027 22 6 0.000000392 0.000000096 -0.000000092 23 6 0.000001214 -0.000000705 -0.000000119 24 6 0.000000457 -0.000000596 -0.000000010 25 6 0.000000181 -0.000000881 -0.000000021 26 6 0.000000668 -0.000001227 -0.000000077 27 6 0.000000341 -0.000001518 -0.000000003 28 6 -0.000000408 -0.000001439 0.000000019 29 6 -0.000000873 -0.000001057 0.000000090 30 6 -0.000000598 -0.000000832 0.000000059 31 6 -0.000000746 -0.000001724 0.000000093 32 1 0.000001050 0.000001455 -0.000000088 33 1 -0.000000716 0.000002355 0.000000058 34 1 0.000000607 -0.000000653 -0.000000077 35 1 -0.000001587 -0.000001399 0.000000220 36 1 -0.000000403 0.000000899 0.000000039 37 1 0.000001643 -0.000001045 -0.000000147 38 1 0.000001236 -0.000001272 -0.000000102 39 1 0.000000704 -0.000001775 -0.000000052 40 1 -0.000001473 -0.000001032 0.000000153 41 1 -0.000000932 -0.000000529 0.000000094 42 1 -0.000000304 0.000001905 0.000000012 43 1 0.000000685 0.000002039 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002355 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000043 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 49 DE= 3.00D-11 DEPred=-3.70D-11 R=-8.12D-01 Trust test=-8.12D-01 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00185 0.00294 0.00868 0.01074 Eigenvalues --- 0.01210 0.01449 0.01534 0.01590 0.01801 Eigenvalues --- 0.01846 0.01893 0.01991 0.02070 0.02087 Eigenvalues --- 0.02101 0.02119 0.02151 0.02160 0.02188 Eigenvalues --- 0.02205 0.02212 0.02218 0.02289 0.02367 Eigenvalues --- 0.02432 0.02465 0.02540 0.02589 0.02676 Eigenvalues --- 0.02720 0.03517 0.04432 0.05287 0.05614 Eigenvalues --- 0.05783 0.06181 0.06670 0.07132 0.07469 Eigenvalues --- 0.07671 0.08330 0.09014 0.10070 0.12369 Eigenvalues --- 0.13052 0.14465 0.15711 0.15890 0.15959 Eigenvalues --- 0.15989 0.16001 0.16007 0.16027 0.16121 Eigenvalues --- 0.16586 0.17595 0.18257 0.19789 0.21077 Eigenvalues --- 0.21981 0.22293 0.22857 0.22947 0.23850 Eigenvalues --- 0.24007 0.24238 0.24511 0.24875 0.24976 Eigenvalues --- 0.25014 0.25273 0.25935 0.26592 0.27315 Eigenvalues --- 0.28510 0.29798 0.30559 0.30972 0.31945 Eigenvalues --- 0.32349 0.33179 0.34343 0.34828 0.34991 Eigenvalues --- 0.35037 0.35176 0.35215 0.35344 0.35411 Eigenvalues --- 0.35432 0.35456 0.35660 0.35687 0.35761 Eigenvalues --- 0.35975 0.35988 0.36336 0.40076 0.40259 Eigenvalues --- 0.42024 0.42556 0.43839 0.45802 0.46402 Eigenvalues --- 0.46644 0.47817 0.48439 0.48659 0.49791 Eigenvalues --- 0.50471 0.51369 0.52355 0.52702 0.53614 Eigenvalues --- 0.55429 0.56724 0.57738 0.58098 0.62383 Eigenvalues --- 0.64521 0.66977 1.28288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.29546428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68964 0.31036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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-0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.349674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727190 5.241098 7.313608 2 9 0 -1.081356 8.017116 3.886857 3 9 0 3.942442 9.708333 4.066153 4 8 0 3.113873 5.632732 4.849615 5 1 0 3.282135 5.418397 3.910325 6 7 0 5.206254 7.486950 0.927410 7 7 0 4.349426 6.049176 2.434154 8 7 0 4.957292 7.084210 3.061998 9 7 0 2.067180 7.504675 8.473892 10 7 0 -0.540549 9.411099 15.373840 11 6 0 4.522835 6.339689 1.157292 12 6 0 5.457090 7.928645 2.149195 13 6 0 4.960865 7.154031 4.513256 14 6 0 3.562651 6.916484 5.054002 15 6 0 2.450267 8.030522 4.955641 16 6 0 1.092423 7.559606 4.617321 17 6 0 0.153111 8.435538 4.211265 18 6 0 0.395671 9.854118 4.353540 19 6 0 1.685381 10.264646 4.333145 20 6 0 2.693459 9.394603 4.472758 21 6 0 3.119533 7.537872 6.307039 22 6 0 2.338250 6.871701 7.369261 23 6 0 1.066905 5.465438 8.879546 24 6 0 1.345998 6.720206 9.346121 25 6 0 0.942467 7.281831 10.650007 26 6 0 0.409289 6.470511 11.659564 27 6 0 0.024130 7.012984 12.874865 28 6 0 0.174546 8.386487 13.099260 29 6 0 0.712739 9.206910 12.101795 30 6 0 1.092288 8.653147 10.889213 31 6 0 -0.220839 8.953111 14.357213 32 1 0 4.143361 5.700719 0.373304 33 1 0 5.982898 8.833430 2.414377 34 1 0 0.856111 6.508062 4.713471 35 1 0 -0.443200 10.491858 4.627474 36 1 0 3.765428 8.310131 6.711937 37 1 0 0.508840 4.673448 9.356963 38 1 0 0.301135 5.402511 11.506935 39 1 0 -0.386395 6.377577 13.651145 40 1 0 0.829890 10.270140 12.277783 41 1 0 1.509439 9.282298 10.112225 42 1 0 5.360749 8.120050 4.807275 43 1 0 5.603798 6.363907 4.908961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228464 0.000000 3 F 5.950587 5.303857 0.000000 4 O 2.854388 4.920583 4.232123 0.000000 5 H 3.745881 5.078773 4.343252 0.978016 0.000000 6 N 7.611259 6.969465 4.047651 4.816625 4.108398 7 N 5.598052 5.956217 4.027219 2.744898 1.927712 8 N 5.648612 6.165710 2.987352 2.949671 2.510128 9 N 2.566248 5.587197 5.272653 4.211308 5.162829 10 N 9.354083 11.583887 12.167552 11.763935 12.726615 11 C 6.850019 6.455326 4.488440 4.014749 3.157104 12 C 6.914205 6.765987 3.022612 4.249018 3.759436 13 C 4.685929 6.135611 2.785955 2.416374 2.488791 14 C 3.358817 4.913290 2.985717 1.375207 1.905505 15 C 3.723404 3.689830 2.415123 2.490184 2.933919 16 C 3.612253 2.338420 3.611568 2.802332 3.143160 17 C 4.722997 1.343215 4.000011 4.126660 4.357119 18 C 5.640470 2.402910 3.561379 5.045276 5.310718 19 C 5.841313 3.592408 2.339891 4.874624 5.120012 20 C 5.124032 4.060786 1.350448 3.804004 4.058704 21 C 2.868269 4.871799 3.226399 2.398683 3.203568 22 C 1.742228 5.013264 4.640090 2.912946 3.868753 23 C 1.714196 6.004418 7.031332 4.523098 5.440828 24 C 2.542474 6.113721 6.599127 4.952428 5.915336 25 C 3.988977 7.097655 7.631179 6.409297 7.373584 26 C 4.704853 8.064055 8.979228 7.375096 8.331319 27 C 6.080096 9.111239 10.010568 8.709549 9.670588 28 C 6.765940 9.304950 9.876301 9.180384 10.144121 29 C 6.299484 8.492326 8.674902 8.434115 9.383751 30 C 4.982984 7.359502 7.469333 7.048862 7.997744 31 C 8.196720 10.547272 11.126957 10.608471 11.571624 32 H 7.363217 6.708831 5.453300 4.593673 3.651293 33 H 7.417437 7.262110 2.767180 4.940259 4.603741 34 H 3.020710 2.591199 4.492904 2.425331 2.778129 35 H 6.284616 2.660847 4.490306 6.026046 6.335016 36 H 3.733013 5.617673 2.997745 3.325844 4.055210 37 H 2.445793 6.605370 8.070462 5.293639 6.157270 38 H 4.432118 8.173924 9.336190 7.230795 8.160581 39 H 6.776665 9.925341 11.031991 9.501242 10.452832 40 H 7.123162 8.895877 8.799685 9.049851 9.978339 41 H 4.920464 6.860621 6.531155 6.602167 7.519025 42 H 5.269992 6.508339 2.254662 3.352163 3.524781 43 H 4.697990 6.961973 3.828265 2.595739 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173340 6.618576 6.149645 0.000000 10 N 15.666124 14.235514 13.682913 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400703 12 C 1.323167 2.200120 1.340179 7.188396 14.596595 13 C 3.609618 2.432535 1.452941 4.917621 12.381930 14 C 4.478351 2.869641 2.437465 3.778630 11.382373 15 C 4.910965 3.726987 3.281244 3.577899 10.926566 16 C 5.526693 4.201867 4.193119 3.978229 11.036182 17 C 6.100638 5.144113 5.121236 4.764468 11.226574 18 C 6.362669 5.813243 5.490797 5.029028 11.068866 19 C 5.631268 5.336056 4.736707 4.990891 11.295142 20 C 4.745817 4.253236 3.528895 4.469130 11.370693 21 C 5.770391 4.327597 3.756789 2.409107 9.955503 22 C 7.078236 5.392278 5.045499 1.301669 8.877460 23 C 9.190060 7.256637 7.183273 2.307292 7.767110 24 C 9.293233 7.566118 7.257007 1.377055 6.865374 25 C 10.618421 8.979257 8.586953 2.459699 5.389593 26 C 11.799286 10.040437 9.745722 3.737192 4.831676 27 C 13.031529 11.342203 10.983329 4.876924 3.509229 28 C 13.201560 11.689189 11.194517 5.074809 2.595169 29 C 12.166216 10.800928 10.209800 4.230106 3.509801 30 C 10.840769 9.427494 8.869336 2.846609 4.832445 31 C 14.558935 13.095018 12.565338 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146889 33 H 2.151106 3.228110 2.128626 7.335950 14.520219 34 H 5.849464 4.196321 4.458587 4.074395 11.136505 35 H 7.391636 6.893282 6.574808 5.479070 10.801014 36 H 6.017837 4.873643 4.030568 2.576294 9.735611 37 H 10.051809 8.035422 8.076329 3.350236 7.729771 38 H 11.846157 9.956012 9.789018 4.091132 5.632954 39 H 13.942807 12.180177 11.882102 5.839035 3.491947 40 H 12.479170 11.273894 10.588497 4.862949 3.493083 41 H 10.062333 8.801783 8.150152 2.480959 5.648330 42 H 3.934214 3.308021 2.069235 4.966926 12.171459 43 H 4.155962 2.792342 2.085205 5.149538 12.512076 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612655 1.517839 0.000000 15 C 4.645633 4.114305 2.695745 1.577388 0.000000 16 C 5.022721 5.027739 3.891036 2.589657 1.476470 17 C 5.728334 5.713254 4.984772 3.826577 2.448481 18 C 6.292907 5.846755 5.306314 4.376082 2.812364 19 C 5.791586 4.944930 4.520748 3.905633 2.442102 20 C 4.865329 3.896875 3.187935 2.689686 1.467322 21 C 5.470356 4.785870 2.599134 1.467167 1.586473 22 C 6.606361 6.171985 3.887748 2.619463 2.679734 23 C 8.505350 8.404687 6.089233 4.792606 4.887779 24 C 8.791701 8.375987 6.050789 4.834704 4.713030 25 C 10.189127 9.646969 7.336455 6.189840 5.937997 26 C 11.279897 10.865246 8.500221 7.333214 7.179262 27 C 12.569534 12.058006 9.711218 8.584658 8.344797 28 C 12.872746 12.166299 9.906930 8.852477 8.463105 29 C 11.938171 11.099418 8.935704 7.939737 7.447846 30 C 10.575019 9.796138 7.606975 6.570265 6.118746 31 C 14.267807 13.502745 11.268995 10.247555 9.817104 32 H 1.080241 3.137408 4.463141 4.870754 5.412242 33 H 3.151316 1.079551 2.875801 4.062007 4.425174 34 H 5.110736 5.455509 4.160092 2.758283 2.217626 35 H 7.344669 6.893864 6.352799 5.386285 3.812876 36 H 5.942254 4.881175 2.756780 2.175344 2.211878 37 H 9.280254 9.329170 7.031025 5.733450 5.866066 38 H 11.216780 10.978731 8.584430 7.387147 7.378663 39 H 13.423797 12.994114 10.615888 9.476088 9.294658 40 H 12.359271 11.379010 9.330753 8.420095 7.826574 41 H 9.895975 8.990338 6.913054 5.949654 5.389106 42 H 4.146585 2.666704 1.086070 2.177752 2.915636 43 H 3.904368 3.175884 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639089 3.741354 4.074380 3.659009 2.644537 22 C 3.098140 4.146487 4.665082 4.599599 3.857582 23 C 4.748974 5.607973 6.340016 6.639629 6.124035 24 C 4.809411 5.543653 5.970795 6.148834 5.719940 25 C 6.040939 6.588742 6.823573 7.025087 6.759303 26 C 7.158629 7.707406 8.051519 8.348669 8.088134 27 C 8.344284 8.780562 8.990165 9.289459 9.131967 28 C 8.571436 8.888156 8.870764 9.091472 9.043105 29 C 7.673012 7.947871 7.781701 7.900427 7.884204 30 C 6.366511 6.747177 6.681515 6.777220 6.654652 31 C 9.926329 10.166021 10.063070 10.287650 10.314577 32 H 5.547555 6.175053 6.865725 6.523147 5.705482 33 H 5.512925 6.113390 6.001604 4.919218 3.920747 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395215 4.393312 3.715558 2.709080 37 H 5.579846 6.384205 7.203221 7.608186 7.135638 38 H 7.262642 7.902402 8.425960 8.776090 8.434432 39 H 9.230063 9.676652 9.957079 10.306633 10.140549 40 H 8.130104 8.300151 7.947028 7.990567 8.072042 41 H 5.773694 6.113751 5.893209 5.864616 5.763515 42 H 4.309152 5.251119 5.278718 4.281638 2.975033 43 H 4.676243 5.872684 6.294016 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721074 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309444 5.209109 4.270228 2.794424 29 C 6.492883 5.521989 4.950448 3.765428 2.422063 30 C 5.133213 4.137153 3.768408 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295441 7.319361 9.048541 9.453890 10.879167 33 H 5.003014 6.456216 8.792541 8.603234 9.779520 34 H 2.953480 3.063036 4.299731 4.663308 5.987373 35 H 4.923417 5.325354 6.754661 6.300176 6.963853 36 H 1.085130 2.130257 4.480272 3.914132 4.953272 37 H 4.931803 3.482817 1.080098 2.211373 2.943409 38 H 6.288247 4.840320 2.737432 2.738097 2.162748 39 H 8.220322 6.865123 5.070723 4.653151 3.404464 40 H 6.953957 6.157769 5.889767 4.632822 3.404749 41 H 4.484960 3.744564 4.035314 2.679169 2.147681 42 H 2.758854 4.154232 6.485943 6.219237 7.373014 43 H 3.082919 4.120041 6.095588 6.159886 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912830 13.227968 13.598338 12.712987 11.340645 33 H 11.050881 12.175498 12.169776 11.034497 9.786389 34 H 6.960551 8.219215 8.620584 7.867126 6.541939 35 H 8.145444 8.963282 8.751306 7.671555 6.704324 36 H 6.255148 7.325407 7.327903 6.258889 4.971214 37 H 2.922553 4.252530 5.282348 5.303579 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736072 9.783900 8.717527 7.449424 43 H 8.518504 9.747288 10.032378 9.151064 7.833119 31 32 33 34 35 31 C 0.000000 32 H 15.005799 0.000000 33 H 13.458530 4.166984 0.000000 34 H 10.006990 5.504077 6.080881 0.000000 35 H 9.853173 7.879691 6.995922 4.191209 0.000000 36 H 8.646039 6.865139 4.864159 3.963009 5.178559 37 H 6.621967 9.745315 9.770889 5.004841 7.558330 38 H 4.582937 11.781739 11.257364 6.905172 8.589673 39 H 2.675690 14.045565 13.147778 9.024570 9.917519 40 H 2.676309 13.174798 11.220713 8.448238 7.758682 41 H 4.595884 10.705692 8.914605 6.104897 5.946287 42 H 11.092765 5.195700 2.573314 4.785297 6.272450 43 H 11.397361 4.810913 3.530611 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591478 2.279704 0.000000 39 H 8.314145 4.705900 2.453791 0.000000 40 H 6.590725 6.321172 4.956572 4.303199 0.000000 41 H 4.194825 4.776308 4.296273 4.955355 2.475330 42 H 2.491770 7.491311 8.824406 10.690178 8.997780 43 H 3.227710 6.971439 8.519141 10.597564 9.609806 41 42 43 41 H 0.000000 42 H 6.657770 0.000000 43 H 7.235657 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258673 0.0643699 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796241659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454759741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000004 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1867 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2295 39. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001307 -0.000000349 -0.000000122 2 9 -0.000000190 -0.000001632 0.000000059 3 9 -0.000001346 0.000001087 0.000000129 4 8 0.000001108 0.000000659 -0.000000210 5 1 0.000001234 0.000000827 0.000000003 6 7 0.000000064 0.000002152 -0.000000104 7 7 0.000000959 0.000001556 -0.000000063 8 7 0.000000260 0.000001744 -0.000000143 9 7 -0.000000023 -0.000000107 -0.000000046 10 7 -0.000001067 -0.000001876 0.000000210 11 6 0.000000536 0.000001489 0.000000076 12 6 -0.000000228 0.000002019 0.000000168 13 6 0.000000340 0.000001775 -0.000000243 14 6 0.000000146 0.000000462 -0.000000110 15 6 -0.000000147 0.000000708 -0.000000126 16 6 0.000000012 -0.000000471 0.000000065 17 6 -0.000000659 -0.000001213 0.000000087 18 6 -0.000001305 -0.000000885 0.000000107 19 6 -0.000001191 -0.000000058 0.000000075 20 6 -0.000001051 0.000000376 0.000000146 21 6 0.000000119 0.000000593 0.000000091 22 6 0.000000369 0.000000075 0.000000074 23 6 0.000001299 -0.000000718 -0.000000144 24 6 0.000000499 -0.000000582 -0.000000075 25 6 0.000000202 -0.000000838 -0.000000029 26 6 0.000000713 -0.000001261 -0.000000023 27 6 0.000000396 -0.000001274 0.000000128 28 6 -0.000000487 -0.000001425 0.000000150 29 6 -0.000001037 -0.000001133 0.000000209 30 6 -0.000000634 -0.000000815 0.000000050 31 6 -0.000000571 -0.000001936 -0.000000284 32 1 0.000001009 0.000001447 -0.000000144 33 1 -0.000000702 0.000002387 0.000000052 34 1 0.000000599 -0.000000619 -0.000000048 35 1 -0.000001709 -0.000001293 0.000000163 36 1 -0.000000387 0.000000893 0.000000050 37 1 0.000001646 -0.000001038 -0.000000148 38 1 0.000001328 -0.000001310 -0.000000085 39 1 0.000000785 -0.000001779 -0.000000067 40 1 -0.000001558 -0.000001041 0.000000095 41 1 -0.000000989 -0.000000524 0.000000044 42 1 -0.000000321 0.000001901 0.000000026 43 1 0.000000670 0.000002027 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000113 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 50 DE= -6.82D-12 DEPred=-9.35D-12 R= 7.30D-01 Trust test= 7.30D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00253 0.00292 0.00899 0.01059 Eigenvalues --- 0.01162 0.01445 0.01531 0.01588 0.01801 Eigenvalues --- 0.01846 0.01892 0.01969 0.02065 0.02086 Eigenvalues --- 0.02098 0.02117 0.02151 0.02160 0.02188 Eigenvalues --- 0.02205 0.02212 0.02223 0.02287 0.02373 Eigenvalues --- 0.02421 0.02452 0.02548 0.02573 0.02667 Eigenvalues --- 0.02746 0.03499 0.04488 0.05260 0.05622 Eigenvalues --- 0.05778 0.06159 0.06603 0.07140 0.07457 Eigenvalues --- 0.07610 0.08277 0.08987 0.10065 0.12269 Eigenvalues --- 0.12964 0.14380 0.15642 0.15885 0.15960 Eigenvalues --- 0.15986 0.16001 0.16007 0.16025 0.16104 Eigenvalues --- 0.16548 0.17618 0.18238 0.19692 0.21144 Eigenvalues --- 0.21958 0.22234 0.22782 0.22932 0.23838 Eigenvalues --- 0.23952 0.24233 0.24452 0.24879 0.24993 Eigenvalues --- 0.25022 0.25234 0.25936 0.26551 0.27102 Eigenvalues --- 0.28376 0.29760 0.30493 0.30570 0.31779 Eigenvalues --- 0.32274 0.33194 0.34351 0.34766 0.34985 Eigenvalues --- 0.35058 0.35173 0.35188 0.35335 0.35390 Eigenvalues --- 0.35430 0.35443 0.35588 0.35680 0.35758 Eigenvalues --- 0.35976 0.35983 0.36254 0.39997 0.40383 Eigenvalues --- 0.42033 0.42553 0.43588 0.45803 0.46371 Eigenvalues --- 0.46639 0.47812 0.48396 0.48622 0.49764 Eigenvalues --- 0.50359 0.51244 0.52202 0.52591 0.53542 Eigenvalues --- 0.54906 0.56708 0.57614 0.58024 0.62564 Eigenvalues --- 0.64509 0.66651 1.28251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.28810630D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16765 0.83235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 0.00000 -0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00001 -0.00000 2.98083 R22 2.77254 0.00000 -0.00000 0.00000 0.00000 2.77255 R23 2.79012 -0.00000 -0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 -0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 -0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 -0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 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0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.956655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727214 5.241086 7.313612 2 9 0 -1.081366 8.017171 3.886932 3 9 0 3.942451 9.708324 4.066126 4 8 0 3.113861 5.632730 4.849600 5 1 0 3.282118 5.418399 3.910309 6 7 0 5.206261 7.486930 0.927396 7 7 0 4.349413 6.049167 2.434140 8 7 0 4.957290 7.084195 3.061984 9 7 0 2.067187 7.504670 8.473886 10 7 0 -0.540598 9.411108 15.373810 11 6 0 4.522828 6.339677 1.157278 12 6 0 5.457100 7.928624 2.149181 13 6 0 4.960864 7.154016 4.513242 14 6 0 3.562650 6.916477 5.053992 15 6 0 2.450280 8.030526 4.955648 16 6 0 1.092423 7.559628 4.617345 17 6 0 0.153112 8.435575 4.211322 18 6 0 0.395691 9.854151 4.353614 19 6 0 1.685404 10.264661 4.333193 20 6 0 2.693478 9.394608 4.472770 21 6 0 3.119550 7.537862 6.307038 22 6 0 2.338264 6.871693 7.369260 23 6 0 1.066924 5.465428 8.879548 24 6 0 1.346007 6.720200 9.346117 25 6 0 0.942465 7.281829 10.649998 26 6 0 0.409341 6.470501 11.659575 27 6 0 0.024169 7.012977 12.874872 28 6 0 0.174519 8.386491 13.099240 29 6 0 0.712661 9.206922 12.101754 30 6 0 1.092224 8.653157 10.889178 31 6 0 -0.220878 8.953118 14.357187 32 1 0 4.143349 5.700710 0.373289 33 1 0 5.982917 8.833402 2.414363 34 1 0 0.856104 6.508085 4.713482 35 1 0 -0.443166 10.491897 4.627582 36 1 0 3.765457 8.310110 6.711937 37 1 0 0.508859 4.673439 9.356966 38 1 0 0.301240 5.402492 11.506967 39 1 0 -0.386314 6.377563 13.651168 40 1 0 0.829762 10.270161 12.277721 41 1 0 1.509335 9.282314 10.112173 42 1 0 5.360754 8.120033 4.807260 43 1 0 5.603794 6.363889 4.908946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228471 0.000000 3 F 5.950601 5.303852 0.000000 4 O 2.854388 4.920591 4.232123 0.000000 5 H 3.745883 5.078795 4.343245 0.978016 0.000000 6 N 7.611264 6.969524 4.047646 4.816626 4.108397 7 N 5.598051 5.956258 4.027211 2.744897 1.927709 8 N 5.648609 6.165740 2.987348 2.949670 2.510127 9 N 2.566248 5.587146 5.272671 4.211310 5.162831 10 N 9.354082 11.583776 12.167571 11.763936 12.726615 11 C 6.850023 6.455384 4.488432 4.014749 3.157103 12 C 6.914207 6.766029 3.022611 4.249019 3.759435 13 C 4.685922 6.135621 2.785959 2.416375 2.488791 14 C 3.358816 4.913293 2.985722 1.375207 1.905505 15 C 3.723412 3.689831 2.415125 2.490184 2.933922 16 C 3.612264 2.338420 3.611564 2.802336 3.143171 17 C 4.723003 1.343215 4.000008 4.126666 4.357137 18 C 5.640471 2.402911 3.561379 5.045280 5.310733 19 C 5.841314 3.592405 2.339892 4.874623 5.120018 20 C 5.124041 4.060786 1.350448 3.804005 4.058707 21 C 2.868269 4.871791 3.226416 2.398684 3.203570 22 C 1.742228 5.013242 4.640106 2.912947 3.868755 23 C 1.714196 6.004395 7.031348 4.523098 5.440830 24 C 2.542474 6.113671 6.599144 4.952430 5.915337 25 C 3.988977 7.097583 7.631196 6.409298 7.373585 26 C 4.704853 8.064018 8.979245 7.375096 8.331320 27 C 6.080096 9.111184 10.010586 8.709550 9.670589 28 C 6.765938 9.304852 9.876320 9.180386 10.144121 29 C 6.299482 8.492193 8.674921 8.434118 9.383751 30 C 4.982982 7.359376 7.469351 7.048865 7.997744 31 C 8.196719 10.547165 11.126976 10.608472 11.571624 32 H 7.363222 6.708899 5.453290 4.593672 3.651291 33 H 7.417439 7.262148 2.767185 4.940260 4.603740 34 H 3.020727 2.591200 4.492899 2.425333 2.778137 35 H 6.284610 2.660851 4.490306 6.026046 6.335030 36 H 3.733009 5.617665 2.997773 3.325844 4.055210 37 H 2.445794 6.605350 8.070478 5.293640 6.157272 38 H 4.432119 8.173927 9.336205 7.230793 8.160582 39 H 6.776666 9.925307 11.032008 9.501242 10.452833 40 H 7.123159 8.895714 8.799704 9.049854 9.978338 41 H 4.920461 6.860463 6.531173 6.602170 7.519024 42 H 5.269986 6.508341 2.254669 3.352164 3.524781 43 H 4.697977 6.961984 3.828270 2.595744 2.698408 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173348 6.618578 6.149649 0.000000 10 N 15.666134 14.235516 13.682922 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805135 15.400706 12 C 1.323167 2.200120 1.340179 7.188403 14.596608 13 C 3.609618 2.432535 1.452941 4.917624 12.381942 14 C 4.478356 2.869642 2.437467 3.778632 11.382376 15 C 4.910982 3.726996 3.281250 3.577888 10.926548 16 C 5.526724 4.201888 4.193135 3.978203 11.036135 17 C 6.100690 5.144148 5.121262 4.764423 11.226488 18 C 6.362727 5.813279 5.490824 5.028977 11.068769 19 C 5.631312 5.336079 4.736725 4.990857 11.295082 20 C 4.745840 4.253247 3.528905 4.469121 11.370673 21 C 5.770400 4.327599 3.756791 2.409108 9.955505 22 C 7.078244 5.392279 5.045501 1.301669 8.877460 23 C 9.190066 7.256636 7.183273 2.307292 7.767108 24 C 9.293240 7.566119 7.257009 1.377055 6.865373 25 C 10.618428 8.979258 8.586957 2.459699 5.389592 26 C 11.799290 10.040436 9.745719 3.737188 4.831676 27 C 13.031535 11.342202 10.983329 4.876921 3.509229 28 C 13.201569 11.689191 11.194524 5.074810 2.595169 29 C 12.166228 10.800932 10.209813 4.230110 3.509801 30 C 10.840779 9.427498 8.869348 2.846614 4.832445 31 C 14.558944 13.095020 12.565346 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554787 16.146889 33 H 2.151106 3.228110 2.128626 7.335959 14.520236 34 H 5.849483 4.196334 4.458596 4.074376 11.136467 35 H 7.391700 6.893319 6.574834 5.479001 10.800880 36 H 6.017845 4.873645 4.030569 2.576300 9.735623 37 H 10.051815 8.035422 8.076329 3.350236 7.729766 38 H 11.846157 9.956007 9.789007 4.091124 5.632954 39 H 13.942811 12.180176 11.882098 5.839031 3.491947 40 H 12.479183 11.273901 10.588516 4.862954 3.493082 41 H 10.062346 8.801789 8.150171 2.480968 5.648330 42 H 3.934214 3.308020 2.069235 4.966931 12.171475 43 H 4.155959 2.792344 2.085204 5.149541 12.512094 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612659 1.517840 0.000000 15 C 4.645648 4.114318 2.695743 1.577386 0.000000 16 C 5.022750 5.027762 3.891040 2.589658 1.476472 17 C 5.728384 5.713292 4.984780 3.826579 2.448482 18 C 6.292961 5.846798 5.306319 4.376082 2.812364 19 C 5.791624 4.944964 4.520749 3.905629 2.442098 20 C 4.865348 3.896894 3.187936 2.689687 1.467323 21 C 5.470362 4.785876 2.599131 1.467168 1.586473 22 C 6.606366 6.171990 3.887747 2.619464 2.679732 23 C 8.505353 8.404690 6.089231 4.792606 4.887780 24 C 8.791705 8.375993 6.050791 4.834704 4.713023 25 C 10.189130 9.646977 7.336460 6.189841 5.937986 26 C 11.279900 10.865247 8.500214 7.333211 7.179258 27 C 12.569538 12.058010 9.711216 8.584656 8.344790 28 C 12.872750 12.166310 9.906940 8.852479 8.463089 29 C 11.938175 11.099435 8.935724 7.939743 7.447822 30 C 10.575023 9.796155 7.606995 6.570271 6.118722 31 C 14.267811 13.502757 11.269006 10.247558 9.817087 32 H 1.080241 3.137408 4.463142 4.870757 5.412258 33 H 3.151316 1.079551 2.875800 4.062011 4.425186 34 H 5.110755 5.455523 4.160093 2.758283 2.217627 35 H 7.344728 6.893908 6.352800 5.386280 3.812873 36 H 5.942260 4.881181 2.756776 2.175345 2.211879 37 H 9.280258 9.329174 7.031022 5.733450 5.866068 38 H 11.216781 10.978725 8.584412 7.387140 7.378666 39 H 13.423800 12.994114 10.615879 9.476085 9.294656 40 H 12.359276 11.379033 9.330783 8.420104 7.826545 41 H 9.895979 8.990360 6.913085 5.949663 5.389073 42 H 4.146584 2.666704 1.086070 2.177751 2.915629 43 H 3.904368 3.175881 1.092813 2.119590 3.567144 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783806 2.389211 1.353623 0.000000 20 C 2.439555 2.727922 2.346317 1.338912 0.000000 21 C 2.639087 3.741346 4.074368 3.658999 2.644539 22 C 3.098130 4.146467 4.665058 4.599583 3.857581 23 C 4.748968 5.607955 6.339994 6.639616 6.124037 24 C 4.809389 5.543612 5.970749 6.148805 5.719934 25 C 6.040907 6.588684 6.823508 7.025046 6.759292 26 C 7.158618 7.707376 8.051482 8.348645 8.088131 27 C 8.344264 8.780519 8.990114 9.289426 9.131960 28 C 8.571394 8.888079 8.870678 9.091418 9.043088 29 C 7.672951 7.947766 7.781584 7.900353 7.884178 30 C 6.366451 6.747076 6.681403 6.777149 6.654627 31 C 9.926284 10.165939 10.062977 10.287591 10.314558 32 H 5.547588 6.175109 6.865785 6.523187 5.705501 33 H 5.512945 6.113425 6.001643 4.919251 3.920766 34 H 1.082050 2.112246 3.396711 3.865776 3.430146 35 H 3.310036 2.181119 1.088787 2.160813 3.326641 36 H 3.477880 4.395208 4.393299 3.715550 2.709086 37 H 5.579843 6.384190 7.203203 7.608175 7.135641 38 H 7.262651 7.902403 8.425952 8.776083 8.434437 39 H 9.230054 9.676626 9.957044 10.306610 10.140546 40 H 8.130028 8.300022 7.946884 7.990475 8.072007 41 H 5.773613 6.113621 5.893065 5.864523 5.763478 42 H 4.309150 5.251119 5.278714 4.281631 2.975028 43 H 4.676248 5.872691 6.294019 5.558893 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093779 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409633 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492889 5.521991 4.950444 3.765428 2.422063 30 C 5.133219 4.137155 3.768404 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295448 7.319367 9.048546 9.453894 10.879170 33 H 5.003021 6.456222 8.792546 8.603242 9.779531 34 H 2.953480 3.063031 4.299730 4.663293 5.987350 35 H 4.923397 5.325319 6.754626 6.300112 6.963763 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931803 3.482818 1.080098 2.211372 2.943407 38 H 6.288238 4.840314 2.737437 2.738095 2.162747 39 H 8.220318 6.865120 5.070725 4.653150 3.404464 40 H 6.953966 6.157773 5.889762 4.632822 3.404749 41 H 4.484971 3.744568 4.035308 2.679169 2.147681 42 H 2.758850 4.154232 6.485941 6.219240 7.373022 43 H 3.082912 4.120036 6.095581 6.159886 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912835 13.227972 13.598340 12.712986 11.340645 33 H 11.050883 12.175503 12.169791 11.034521 9.786412 34 H 6.960547 8.219204 8.620551 7.867074 6.541888 35 H 8.145386 8.963207 8.751186 7.671397 6.704175 36 H 6.255142 7.325405 7.327913 6.258910 4.971237 37 H 2.922557 4.252531 5.282343 5.303571 4.304200 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613459 9.736071 9.783913 8.717553 7.449449 43 H 8.518492 9.747282 10.032391 9.151093 7.833147 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458546 4.166984 0.000000 34 H 10.006954 5.504099 6.080894 0.000000 35 H 9.853044 7.879759 6.995962 4.191210 0.000000 36 H 8.646050 6.865146 4.864166 3.963010 5.178536 37 H 6.621962 9.745319 9.770893 5.004842 7.558299 38 H 4.582937 11.781745 11.257355 6.905189 8.589652 39 H 2.675690 14.045570 13.147778 9.024570 9.917463 40 H 2.676309 13.174796 11.220745 8.448173 7.758488 41 H 4.595884 10.705689 8.914637 6.104828 5.946099 42 H 11.092780 5.195700 2.573313 4.785295 6.272440 43 H 11.397376 4.810913 3.530605 4.753899 7.327028 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591461 2.279720 0.000000 39 H 8.314137 4.705905 2.453792 0.000000 40 H 6.590756 6.321162 4.956572 4.303199 0.000000 41 H 4.194863 4.776297 4.296273 4.955355 2.475330 42 H 2.491766 7.491310 8.824386 10.690169 8.997818 43 H 3.227699 6.971432 8.519111 10.597549 9.609849 41 42 43 41 H 0.000000 42 H 6.657810 0.000000 43 H 7.235702 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258680 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799147796 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457665839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000024 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1285. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2017 1930. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1285. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3395 2645. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001316 -0.000000240 -0.000000162 2 9 -0.000000291 -0.000001681 0.000000006 3 9 -0.000001096 0.000001194 0.000000119 4 8 0.000001033 0.000000648 -0.000000097 5 1 0.000001231 0.000000756 -0.000000143 6 7 0.000000017 0.000001990 -0.000000011 7 7 0.000000858 0.000001466 -0.000000067 8 7 0.000000254 0.000001797 0.000000032 9 7 0.000000065 -0.000000127 -0.000000044 10 7 -0.000001007 -0.000001943 0.000000125 11 6 0.000000695 0.000001661 -0.000000134 12 6 -0.000000231 0.000002046 -0.000000016 13 6 0.000000268 0.000001655 -0.000000070 14 6 0.000000479 0.000000965 0.000000002 15 6 -0.000000408 0.000000167 -0.000000149 16 6 0.000000144 -0.000000496 0.000000079 17 6 -0.000000471 -0.000000798 0.000000130 18 6 -0.000001412 -0.000001182 0.000000133 19 6 -0.000001435 0.000000236 0.000000066 20 6 -0.000001064 0.000000178 0.000000223 21 6 -0.000000021 0.000000475 0.000000021 22 6 0.000000414 0.000000058 0.000000034 23 6 0.000001208 -0.000000765 -0.000000117 24 6 0.000000528 -0.000000538 -0.000000083 25 6 0.000000184 -0.000000882 0.000000001 26 6 0.000000621 -0.000001242 -0.000000015 27 6 0.000000346 -0.000001456 -0.000000036 28 6 -0.000000452 -0.000001380 0.000000115 29 6 -0.000000905 -0.000001135 0.000000174 30 6 -0.000000551 -0.000000768 0.000000067 31 6 -0.000000657 -0.000001786 -0.000000048 32 1 0.000001016 0.000001456 -0.000000110 33 1 -0.000000745 0.000002386 0.000000042 34 1 0.000000589 -0.000000561 -0.000000021 35 1 -0.000001624 -0.000001327 0.000000097 36 1 -0.000000430 0.000000942 -0.000000000 37 1 0.000001648 -0.000001062 -0.000000149 38 1 0.000001207 -0.000001275 -0.000000123 39 1 0.000000678 -0.000001775 -0.000000071 40 1 -0.000001447 -0.000001043 0.000000146 41 1 -0.000000908 -0.000000538 0.000000093 42 1 -0.000000315 0.000001906 0.000000013 43 1 0.000000670 0.000002021 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000048 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 51 DE= -9.55D-12 DEPred=-8.96D-11 R= 1.07D-01 Trust test= 1.07D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00175 0.00297 0.00946 0.01078 Eigenvalues --- 0.01222 0.01477 0.01565 0.01594 0.01802 Eigenvalues --- 0.01848 0.01893 0.02010 0.02078 0.02087 Eigenvalues --- 0.02105 0.02151 0.02152 0.02173 0.02190 Eigenvalues --- 0.02206 0.02212 0.02221 0.02287 0.02378 Eigenvalues --- 0.02439 0.02465 0.02546 0.02590 0.02688 Eigenvalues --- 0.02773 0.03521 0.04902 0.05273 0.05607 Eigenvalues --- 0.05822 0.06224 0.06691 0.07195 0.07611 Eigenvalues --- 0.07689 0.08372 0.09052 0.10064 0.12337 Eigenvalues --- 0.12973 0.14741 0.15712 0.15897 0.15965 Eigenvalues --- 0.15994 0.16001 0.16008 0.16028 0.16105 Eigenvalues --- 0.16627 0.17632 0.18296 0.19688 0.21123 Eigenvalues --- 0.21992 0.22382 0.22801 0.22942 0.23849 Eigenvalues --- 0.23994 0.24225 0.24547 0.24867 0.24992 Eigenvalues --- 0.25025 0.25313 0.25962 0.26761 0.27248 Eigenvalues --- 0.28512 0.30091 0.30702 0.30787 0.31971 Eigenvalues --- 0.32372 0.33201 0.34378 0.34828 0.34992 Eigenvalues --- 0.35055 0.35182 0.35202 0.35337 0.35418 Eigenvalues --- 0.35442 0.35456 0.35593 0.35700 0.35768 Eigenvalues --- 0.35977 0.35995 0.36446 0.40140 0.40383 Eigenvalues --- 0.42032 0.42557 0.44032 0.45820 0.46556 Eigenvalues --- 0.46666 0.47826 0.48525 0.48875 0.49863 Eigenvalues --- 0.50681 0.51218 0.52332 0.52845 0.53593 Eigenvalues --- 0.55023 0.56720 0.57727 0.58126 0.62633 Eigenvalues --- 0.64552 0.67194 1.28380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.34523164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75475 0.24525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.952600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727223 5.241083 7.313620 2 9 0 -1.081349 8.017153 3.886898 3 9 0 3.942468 9.708326 4.066172 4 8 0 3.113865 5.632728 4.849608 5 1 0 3.282121 5.418397 3.910316 6 7 0 5.206226 7.486952 0.927397 7 7 0 4.349404 6.049173 2.434140 8 7 0 4.957282 7.084201 3.061985 9 7 0 2.067193 7.504668 8.473893 10 7 0 -0.540606 9.411111 15.373810 11 6 0 4.522802 6.339694 1.157279 12 6 0 5.457076 7.928639 2.149182 13 6 0 4.960867 7.154012 4.513243 14 6 0 3.562656 6.916474 5.054000 15 6 0 2.450282 8.030525 4.955655 16 6 0 1.092431 7.559622 4.617347 17 6 0 0.153125 8.435563 4.211297 18 6 0 0.395699 9.854141 4.353569 19 6 0 1.685412 10.264659 4.333168 20 6 0 2.693483 9.394605 4.472777 21 6 0 3.119555 7.537859 6.307044 22 6 0 2.338271 6.871690 7.369267 23 6 0 1.066932 5.465425 8.879555 24 6 0 1.346013 6.720198 9.346123 25 6 0 0.942469 7.281828 10.650003 26 6 0 0.409328 6.470503 11.659575 27 6 0 0.024154 7.012980 12.874870 28 6 0 0.174518 8.386492 13.099243 29 6 0 0.712676 9.206920 12.101763 30 6 0 1.092241 8.653153 10.889188 31 6 0 -0.220882 8.953120 14.357189 32 1 0 4.143317 5.700730 0.373290 33 1 0 5.982890 8.833420 2.414365 34 1 0 0.856109 6.508081 4.713499 35 1 0 -0.443165 10.491889 4.627505 36 1 0 3.765460 8.310110 6.711941 37 1 0 0.508869 4.673435 9.356974 38 1 0 0.301215 5.402496 11.506963 39 1 0 -0.386343 6.377569 13.651162 40 1 0 0.829788 10.270157 12.277734 41 1 0 1.509364 9.282308 10.112188 42 1 0 5.360764 8.120025 4.807266 43 1 0 5.603797 6.363879 4.908938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228486 0.000000 3 F 5.950588 5.303861 0.000000 4 O 2.854386 4.920581 4.232122 0.000000 5 H 3.745881 5.078775 4.343253 0.978016 0.000000 6 N 7.611257 6.969458 4.047653 4.816623 4.108395 7 N 5.598050 5.956217 4.027223 2.744898 1.927710 8 N 5.648607 6.165707 2.987352 2.949670 2.510126 9 N 2.566248 5.587171 5.272644 4.211309 5.162829 10 N 9.354082 11.583811 12.167538 11.763935 12.726614 11 C 6.850018 6.455323 4.488444 4.014747 3.157102 12 C 6.914201 6.765980 3.022610 4.249016 3.759433 13 C 4.685922 6.135609 2.785953 2.416374 2.488789 14 C 3.358815 4.913289 2.985716 1.375207 1.905505 15 C 3.723413 3.689829 2.415122 2.490185 2.933923 16 C 3.612268 2.338420 3.611569 2.802332 3.143164 17 C 4.723018 1.343215 4.000014 4.126658 4.357121 18 C 5.640493 2.402910 3.561380 5.045275 5.310718 19 C 5.841332 3.592410 2.339891 4.874625 5.120014 20 C 5.124041 4.060786 1.350449 3.804004 4.058705 21 C 2.868269 4.871799 3.226395 2.398683 3.203569 22 C 1.742228 5.013260 4.640085 2.912946 3.868753 23 C 1.714196 6.004419 7.031328 4.523097 5.440828 24 C 2.542474 6.113699 6.599119 4.952428 5.915336 25 C 3.988977 7.097615 7.631168 6.409297 7.373583 26 C 4.704853 8.064041 8.979218 7.375096 8.331319 27 C 6.080096 9.111210 10.010557 8.709549 9.670588 28 C 6.765939 9.304887 9.876288 9.180385 10.144119 29 C 6.299483 8.492237 8.674889 8.434116 9.383749 30 C 4.982983 7.359420 7.469320 7.048863 7.997742 31 C 8.196719 10.547200 11.126943 10.608471 11.571623 32 H 7.363218 6.708829 5.453306 4.593671 3.651291 33 H 7.417431 7.262101 2.767173 4.940257 4.603738 34 H 3.020721 2.591199 4.492907 2.425331 2.778138 35 H 6.284646 2.660845 4.490306 6.026047 6.335017 36 H 3.733009 5.617673 2.997739 3.325844 4.055209 37 H 2.445793 6.605375 8.070460 5.293638 6.157270 38 H 4.432118 8.173941 9.336181 7.230794 8.160581 39 H 6.776666 9.925327 11.031980 9.501242 10.452833 40 H 7.123160 8.895764 8.799670 9.049852 9.978337 41 H 4.920462 6.860514 6.531141 6.602167 7.519022 42 H 5.269985 6.508339 2.254658 3.352163 3.524779 43 H 4.697978 6.961972 3.828263 2.595739 2.698400 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173337 6.618577 6.149646 0.000000 10 N 15.666120 14.235514 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805128 15.400697 12 C 1.323167 2.200120 1.340179 7.188395 14.596598 13 C 3.609618 2.432534 1.452940 4.917627 12.381947 14 C 4.478350 2.869642 2.437465 3.778631 11.382375 15 C 4.910963 3.726990 3.281244 3.577887 10.926545 16 C 5.526691 4.201871 4.193119 3.978207 11.036137 17 C 6.100630 5.144113 5.121233 4.764446 11.226516 18 C 6.362656 5.813240 5.490791 5.029014 11.068815 19 C 5.631257 5.336055 4.736703 4.990882 11.295108 20 C 4.745812 4.253237 3.528893 4.469120 11.370670 21 C 5.770389 4.327597 3.756788 2.409108 9.955506 22 C 7.078234 5.392278 5.045498 1.301669 8.877460 23 C 9.190057 7.256635 7.183271 2.307292 7.767108 24 C 9.293229 7.566118 7.257007 1.377055 6.865373 25 C 10.618417 8.979257 8.586955 2.459699 5.389592 26 C 11.799281 10.040436 9.745720 3.737189 4.831676 27 C 13.031525 11.342202 10.983330 4.876922 3.509229 28 C 13.201556 11.689189 11.194523 5.074810 2.595169 29 C 12.166213 10.800929 10.209809 4.230109 3.509801 30 C 10.840765 9.427495 8.869344 2.846613 4.832445 31 C 14.558931 13.095019 12.565344 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554779 16.146878 33 H 2.151106 3.228110 2.128626 7.335948 14.520225 34 H 5.849468 4.196329 4.458591 4.074367 11.136455 35 H 7.391621 6.893279 6.574802 5.479059 10.800956 36 H 6.017835 4.873644 4.030567 2.576300 9.735624 37 H 10.051806 8.035421 8.076327 3.350236 7.729766 38 H 11.846151 9.956010 9.789011 4.091127 5.632954 39 H 13.942802 12.180177 11.882100 5.839033 3.491946 40 H 12.479166 11.273896 10.588510 4.862953 3.493083 41 H 10.062330 8.801784 8.150164 2.480966 5.648330 42 H 3.934215 3.308021 2.069235 4.966933 12.171480 43 H 4.155962 2.792340 2.085205 5.149550 12.512108 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612654 1.517840 0.000000 15 C 4.645634 4.114302 2.695745 1.577390 0.000000 16 C 5.022723 5.027736 3.891036 2.589656 1.476470 17 C 5.728331 5.713246 4.984771 3.826576 2.448481 18 C 6.292899 5.846743 5.306312 4.376083 2.812364 19 C 5.791581 4.944919 4.520748 3.905635 2.442103 20 C 4.865328 3.896870 3.187935 2.689687 1.467321 21 C 5.470355 4.785868 2.599133 1.467167 1.586474 22 C 6.606360 6.171982 3.887749 2.619463 2.679733 23 C 8.505348 8.404683 6.089232 4.792604 4.887780 24 C 8.791698 8.375985 6.050793 4.834703 4.713022 25 C 10.189123 9.646968 7.336463 6.189840 5.937984 26 C 11.279894 10.865242 8.500221 7.333211 7.179255 27 C 12.569531 12.058004 9.711222 8.584656 8.344787 28 C 12.872741 12.166301 9.906944 8.852478 8.463087 29 C 11.938165 11.099423 8.935726 7.939741 7.447821 30 C 10.575013 9.796142 7.606995 6.570269 6.118722 31 C 14.267802 13.502748 11.269010 10.247557 9.817084 32 H 1.080241 3.137408 4.463141 4.870754 5.412244 33 H 3.151316 1.079551 2.875801 4.062005 4.425168 34 H 5.110743 5.455511 4.160093 2.758283 2.217625 35 H 7.344660 6.893851 6.352799 5.386288 3.812877 36 H 5.942254 4.881173 2.756780 2.175344 2.211878 37 H 9.280252 9.329167 7.031023 5.733448 5.866068 38 H 11.216777 10.978723 8.584421 7.387141 7.378662 39 H 13.423794 12.994110 10.615888 9.476086 9.294651 40 H 12.359265 11.379018 9.330782 8.420101 7.826544 41 H 9.895969 8.990345 6.913082 5.949659 5.389074 42 H 4.146585 2.666704 1.086070 2.177752 2.915636 43 H 3.904367 3.175886 1.092814 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783812 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346314 1.338914 0.000000 21 C 2.639087 3.741355 4.074385 3.659015 2.644538 22 C 3.098134 4.146485 4.665086 4.599604 3.857581 23 C 4.748972 5.607976 6.340026 6.639638 6.124036 24 C 4.809393 5.543636 5.970786 6.148830 5.719933 25 C 6.040911 6.588711 6.823550 7.025073 6.759290 26 C 7.158616 7.707396 8.051516 8.348667 8.088127 27 C 8.344263 8.780540 8.990151 9.289449 9.131957 28 C 8.571397 8.888107 8.870723 9.091445 9.043086 29 C 7.672959 7.947801 7.781637 7.900386 7.884177 30 C 6.366460 6.747112 6.681456 6.777183 6.654627 31 C 9.926286 10.165966 10.063023 10.287618 10.314555 32 H 5.547559 6.175050 6.865718 6.523142 5.705482 33 H 5.512919 6.113380 6.001590 4.919204 3.920738 34 H 1.082050 2.112245 3.396710 3.865782 3.430147 35 H 3.310037 2.181116 1.088788 2.160813 3.326640 36 H 3.477880 4.395217 4.393318 3.715565 2.709082 37 H 5.579847 6.384211 7.203234 7.608197 7.135641 38 H 7.262646 7.902415 8.425978 8.776102 8.434433 39 H 9.230051 9.676643 9.957076 10.306631 10.140542 40 H 8.130038 8.300061 7.946943 7.990510 8.072008 41 H 5.773627 6.113664 5.893126 5.864561 5.763481 42 H 4.309151 5.251119 5.278717 4.281638 2.975033 43 H 4.676243 5.872683 6.294016 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721071 3.028388 2.508343 1.400615 27 C 7.279653 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209107 4.270227 2.794424 29 C 6.492888 5.521990 4.950445 3.765428 2.422063 30 C 5.133218 4.137155 3.768405 2.486316 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295441 7.319360 9.048539 9.453886 10.879161 33 H 5.003011 6.456213 8.792537 8.603232 9.779520 34 H 2.953475 3.063024 4.299721 4.663283 5.987339 35 H 4.923426 5.325363 6.754677 6.300173 6.963833 36 H 1.085130 2.130258 4.480272 3.914136 4.953280 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288240 4.840316 2.737435 2.738096 2.162747 39 H 8.220319 6.865120 5.070724 4.653150 3.404464 40 H 6.953965 6.157772 5.889763 4.632822 3.404749 41 H 4.484968 3.744567 4.035310 2.679169 2.147681 42 H 2.758853 4.154233 6.485941 6.219242 7.373024 43 H 3.082919 4.120042 6.095586 6.159894 7.451875 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912828 13.227964 13.598330 12.712976 11.340634 33 H 11.050877 12.175496 12.169780 11.034506 9.786397 34 H 6.960531 8.219188 8.620539 7.867067 6.541883 35 H 8.145447 8.963271 8.751262 7.671483 6.704260 36 H 6.255147 7.325409 7.327914 6.258909 4.971235 37 H 2.922556 4.252530 5.282344 5.303573 4.304203 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736077 9.783917 8.717554 7.449449 43 H 8.518508 9.747298 10.032404 9.151102 7.833154 31 32 33 34 35 31 C 0.000000 32 H 15.005789 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006942 5.504087 6.080880 0.000000 35 H 9.853120 7.879681 6.995906 4.191209 0.000000 36 H 8.646051 6.865139 4.864155 3.963004 5.178568 37 H 6.621963 9.745313 9.770885 5.004834 7.558350 38 H 4.582937 11.781739 11.257353 6.905170 8.589701 39 H 2.675689 14.045562 13.147773 9.024552 9.917522 40 H 2.676308 13.174784 11.220727 8.448169 7.758582 41 H 4.595884 10.705679 8.914618 6.104828 5.946193 42 H 11.092784 5.195701 2.573314 4.785297 6.272451 43 H 11.397390 4.810912 3.530614 4.753896 7.327034 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591468 2.279715 0.000000 39 H 8.314142 4.705903 2.453792 0.000000 40 H 6.590752 6.321165 4.956572 4.303199 0.000000 41 H 4.194856 4.776301 4.296273 4.955355 2.475330 42 H 2.491769 7.491309 8.824394 10.690177 8.997817 43 H 3.227710 6.971436 8.519129 10.597567 9.609855 41 42 43 41 H 0.000000 42 H 6.657806 0.000000 43 H 7.235704 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258683 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8804307026 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8462824918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000019 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 1949 1824. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001288 -0.000000344 -0.000000100 2 9 -0.000000187 -0.000001625 0.000000102 3 9 -0.000001273 0.000001081 -0.000000038 4 8 0.000001110 0.000000591 -0.000000134 5 1 0.000001180 0.000000823 -0.000000061 6 7 0.000000152 0.000002005 -0.000000038 7 7 0.000000688 0.000001435 -0.000000100 8 7 0.000000242 0.000001761 -0.000000108 9 7 0.000000020 -0.000000115 0.000000121 10 7 -0.000000928 -0.000001988 0.000000021 11 6 0.000000765 0.000001631 0.000000033 12 6 -0.000000193 0.000002109 -0.000000095 13 6 0.000000139 0.000001712 0.000000025 14 6 0.000000248 0.000000920 -0.000000157 15 6 0.000000009 0.000000131 0.000000256 16 6 -0.000000159 -0.000000412 -0.000000165 17 6 -0.000000561 -0.000001240 -0.000000082 18 6 -0.000001151 -0.000000347 0.000000144 19 6 -0.000001651 -0.000000669 0.000000264 20 6 -0.000000970 0.000000858 -0.000000010 21 6 0.000000052 0.000000666 -0.000000008 22 6 0.000000370 0.000000080 -0.000000106 23 6 0.000001208 -0.000000625 -0.000000100 24 6 0.000000468 -0.000000637 0.000000015 25 6 0.000000182 -0.000000860 -0.000000038 26 6 0.000000708 -0.000001211 -0.000000147 27 6 0.000000345 -0.000001742 -0.000000023 28 6 -0.000000358 -0.000001517 -0.000000118 29 6 -0.000000809 -0.000000921 -0.000000116 30 6 -0.000000606 -0.000000922 0.000000009 31 6 -0.000000908 -0.000001543 0.000000540 32 1 0.000001063 0.000001436 -0.000000081 33 1 -0.000000693 0.000002346 0.000000065 34 1 0.000000609 -0.000000707 -0.000000117 35 1 -0.000001610 -0.000001401 0.000000347 36 1 -0.000000363 0.000000875 0.000000067 37 1 0.000001659 -0.000001034 -0.000000163 38 1 0.000001280 -0.000001259 -0.000000069 39 1 0.000000741 -0.000001780 -0.000000003 40 1 -0.000001519 -0.000000995 0.000000162 41 1 -0.000000982 -0.000000529 0.000000100 42 1 -0.000000293 0.000001912 0.000000014 43 1 0.000000689 0.000002050 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000611 RMS 0.000000103 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 52 DE= -2.73D-12 DEPred=-1.95D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00241 0.00343 0.00843 0.01076 Eigenvalues --- 0.01215 0.01448 0.01538 0.01590 0.01799 Eigenvalues --- 0.01851 0.01890 0.01957 0.02064 0.02087 Eigenvalues --- 0.02094 0.02111 0.02151 0.02160 0.02189 Eigenvalues --- 0.02205 0.02212 0.02219 0.02287 0.02374 Eigenvalues --- 0.02440 0.02464 0.02544 0.02582 0.02677 Eigenvalues --- 0.02724 0.03508 0.04424 0.05273 0.05635 Eigenvalues --- 0.05779 0.06148 0.06652 0.07153 0.07503 Eigenvalues --- 0.07615 0.08326 0.09012 0.10029 0.12266 Eigenvalues --- 0.13008 0.14344 0.15690 0.15885 0.15959 Eigenvalues --- 0.15984 0.16001 0.16007 0.16026 0.16110 Eigenvalues --- 0.16575 0.17599 0.18278 0.19664 0.21099 Eigenvalues --- 0.21974 0.22292 0.22800 0.22947 0.23834 Eigenvalues --- 0.23981 0.24233 0.24447 0.24876 0.24982 Eigenvalues --- 0.25019 0.25296 0.25946 0.26854 0.27196 Eigenvalues --- 0.28540 0.29679 0.30567 0.30857 0.31975 Eigenvalues --- 0.32290 0.33196 0.34349 0.34805 0.34988 Eigenvalues --- 0.35055 0.35178 0.35196 0.35336 0.35400 Eigenvalues --- 0.35430 0.35442 0.35602 0.35688 0.35761 Eigenvalues --- 0.35977 0.35988 0.36352 0.40176 0.40293 Eigenvalues --- 0.42029 0.42554 0.43742 0.45808 0.46380 Eigenvalues --- 0.46642 0.47818 0.48478 0.48574 0.49786 Eigenvalues --- 0.50383 0.51298 0.52315 0.52732 0.53595 Eigenvalues --- 0.55222 0.56700 0.57650 0.58040 0.62657 Eigenvalues --- 0.64600 0.66986 1.28239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.17523678D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.21689 0.66651 0.11659 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53257 0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98083 0.00000 -0.00001 -0.00000 -0.00001 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 -0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 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1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 -0.00000 0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 -0.00000 0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 -0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 0.00000 2.00029 A10 2.15899 -0.00000 -0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 -0.00000 0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 0.00000 1.92417 A16 1.89026 -0.00000 -0.00000 0.00000 -0.00000 1.89026 A17 1.90539 -0.00000 -0.00000 0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 -0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 0.00000 1.87528 A20 1.90546 0.00000 -0.00000 0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 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-0.00162 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.448894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727216 5.241086 7.313614 2 9 0 -1.081362 8.017162 3.886921 3 9 0 3.942454 9.708326 4.066140 4 8 0 3.113864 5.632729 4.849603 5 1 0 3.282121 5.418398 3.910312 6 7 0 5.206251 7.486936 0.927396 7 7 0 4.349411 6.049169 2.434141 8 7 0 4.957288 7.084198 3.061985 9 7 0 2.067189 7.504670 8.473888 10 7 0 -0.540599 9.411109 15.373811 11 6 0 4.522821 6.339682 1.157279 12 6 0 5.457093 7.928629 2.149181 13 6 0 4.960865 7.154016 4.513242 14 6 0 3.562652 6.916477 5.053995 15 6 0 2.450280 8.030525 4.955649 16 6 0 1.092425 7.559624 4.617345 17 6 0 0.153115 8.435569 4.211314 18 6 0 0.395691 9.854146 4.353599 19 6 0 1.685404 10.264660 4.333184 20 6 0 2.693477 9.394607 4.472771 21 6 0 3.119550 7.537862 6.307040 22 6 0 2.338266 6.871693 7.369262 23 6 0 1.066926 5.465428 8.879550 24 6 0 1.346009 6.720200 9.346119 25 6 0 0.942467 7.281829 10.650000 26 6 0 0.409332 6.470503 11.659573 27 6 0 0.024159 7.012979 12.874869 28 6 0 0.174520 8.386491 13.099241 29 6 0 0.712673 9.206921 12.101759 30 6 0 1.092235 8.653155 10.889184 31 6 0 -0.220878 8.953119 14.357189 32 1 0 4.143341 5.700715 0.373290 33 1 0 5.982909 8.833409 2.414363 34 1 0 0.856106 6.508082 4.713487 35 1 0 -0.443169 10.491892 4.627557 36 1 0 3.765456 8.310112 6.711937 37 1 0 0.508862 4.673438 9.356968 38 1 0 0.301222 5.402495 11.506962 39 1 0 -0.386332 6.377567 13.651163 40 1 0 0.829782 10.270158 12.277730 41 1 0 1.509354 9.282310 10.112182 42 1 0 5.360756 8.120033 4.807262 43 1 0 5.603796 6.363888 4.908944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950596 5.303855 0.000000 4 O 2.854387 4.920589 4.232123 0.000000 5 H 3.745882 5.078789 4.343248 0.978016 0.000000 6 N 7.611262 6.969506 4.047650 4.816625 4.108396 7 N 5.598050 5.956246 4.027215 2.744897 1.927710 8 N 5.648609 6.165730 2.987350 2.949670 2.510127 9 N 2.566248 5.587154 5.272662 4.211310 5.162830 10 N 9.354082 11.583788 12.167560 11.763936 12.726615 11 C 6.850021 6.455367 4.488437 4.014749 3.157103 12 C 6.914206 6.766015 3.022612 4.249019 3.759434 13 C 4.685923 6.135618 2.785957 2.416375 2.488791 14 C 3.358816 4.913292 2.985720 1.375207 1.905505 15 C 3.723412 3.689830 2.415124 2.490184 2.933922 16 C 3.612264 2.338420 3.611566 2.802335 3.143169 17 C 4.723006 1.343215 4.000010 4.126664 4.357132 18 C 5.640476 2.402911 3.561379 5.045279 5.310728 19 C 5.841319 3.592407 2.339892 4.874624 5.120017 20 C 5.124040 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871793 3.226409 2.398683 3.203570 22 C 1.742228 5.013247 4.640099 2.912947 3.868754 23 C 1.714196 6.004401 7.031341 4.523097 5.440829 24 C 2.542474 6.113680 6.599136 4.952429 5.915337 25 C 3.988977 7.097593 7.631187 6.409297 7.373584 26 C 4.704853 8.064021 8.979236 7.375096 8.331319 27 C 6.080096 9.111189 10.010576 8.709550 9.670589 28 C 6.765939 9.304863 9.876309 9.180385 10.144120 29 C 6.299483 8.492211 8.674910 8.434117 9.383750 30 C 4.982982 7.359394 7.469341 7.048864 7.997743 31 C 8.196719 10.547177 11.126965 10.608471 11.571624 32 H 7.363220 6.708879 5.453296 4.593672 3.651291 33 H 7.417437 7.262135 2.767183 4.940260 4.603740 34 H 3.020724 2.591200 4.492901 2.425333 2.778137 35 H 6.284619 2.660849 4.490306 6.026047 6.335026 36 H 3.733010 5.617666 2.997761 3.325844 4.055210 37 H 2.445793 6.605355 8.070471 5.293639 6.157271 38 H 4.432119 8.173924 9.336197 7.230794 8.160581 39 H 6.776666 9.925308 11.031999 9.501242 10.452833 40 H 7.123160 8.895736 8.799692 9.049853 9.978338 41 H 4.920462 6.860487 6.531163 6.602168 7.519023 42 H 5.269986 6.508340 2.254666 3.352163 3.524780 43 H 4.697978 6.961981 3.828268 2.595742 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173345 6.618578 6.149648 0.000000 10 N 15.666130 14.235515 13.682921 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805133 15.400704 12 C 1.323167 2.200120 1.340179 7.188401 14.596605 13 C 3.609618 2.432535 1.452941 4.917625 12.381943 14 C 4.478354 2.869642 2.437466 3.778631 11.382375 15 C 4.910977 3.726993 3.281248 3.577889 10.926548 16 C 5.526714 4.201882 4.193130 3.978205 11.036137 17 C 6.100673 5.144138 5.121254 4.764430 11.226498 18 C 6.362707 5.813267 5.490814 5.028989 11.068784 19 C 5.631297 5.336072 4.736719 4.990865 11.295090 20 C 4.745832 4.253244 3.528901 4.469120 11.370672 21 C 5.770397 4.327599 3.756790 2.409107 9.955505 22 C 7.078241 5.392279 5.045500 1.301669 8.877460 23 C 9.190063 7.256636 7.183272 2.307292 7.767108 24 C 9.293237 7.566118 7.257008 1.377055 6.865373 25 C 10.618425 8.979257 8.586956 2.459699 5.389592 26 C 11.799288 10.040436 9.745720 3.737189 4.831676 27 C 13.031532 11.342202 10.983330 4.876922 3.509229 28 C 13.201566 11.689190 11.194523 5.074810 2.595169 29 C 12.166223 10.800931 10.209811 4.230109 3.509801 30 C 10.840775 9.427496 8.869346 2.846613 4.832445 31 C 14.558941 13.095020 12.565345 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146886 33 H 2.151106 3.228110 2.128626 7.335956 14.520233 34 H 5.849479 4.196332 4.458594 4.074375 11.136465 35 H 7.391677 6.893307 6.574824 5.479019 10.800905 36 H 6.017843 4.873645 4.030569 2.576299 9.735623 37 H 10.051812 8.035421 8.076328 3.350236 7.729766 38 H 11.846156 9.956008 9.789010 4.091126 5.632954 39 H 13.942809 12.180176 11.882100 5.839032 3.491947 40 H 12.479178 11.273899 10.588513 4.862953 3.493082 41 H 10.062341 8.801787 8.150167 2.480966 5.648330 42 H 3.934214 3.308020 2.069235 4.966931 12.171476 43 H 4.155960 2.792343 2.085205 5.149543 12.512097 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612658 1.517840 0.000000 15 C 4.645643 4.114313 2.695743 1.577387 0.000000 16 C 5.022742 5.027755 3.891039 2.589657 1.476471 17 C 5.728369 5.713279 4.984777 3.826578 2.448482 18 C 6.292942 5.846782 5.306317 4.376082 2.812364 19 C 5.791612 4.944951 4.520749 3.905631 2.442100 20 C 4.865342 3.896887 3.187935 2.689687 1.467322 21 C 5.470360 4.785874 2.599132 1.467167 1.586473 22 C 6.606364 6.171988 3.887747 2.619464 2.679733 23 C 8.505351 8.404688 6.089231 4.792605 4.887780 24 C 8.791703 8.375991 6.050791 4.834704 4.713024 25 C 10.189128 9.646974 7.336460 6.189841 5.937986 26 C 11.279898 10.865247 8.500217 7.333212 7.179258 27 C 12.569536 12.058009 9.711218 8.584657 8.344790 28 C 12.872747 12.166307 9.906941 8.852479 8.463090 29 C 11.938172 11.099431 8.935723 7.939742 7.447824 30 C 10.575020 9.796150 7.606993 6.570270 6.118724 31 C 14.267808 13.502754 11.269007 10.247557 9.817088 32 H 1.080241 3.137408 4.463142 4.870757 5.412253 33 H 3.151316 1.079551 2.875800 4.062010 4.425181 34 H 5.110751 5.455520 4.160093 2.758283 2.217626 35 H 7.344708 6.893892 6.352799 5.386283 3.812874 36 H 5.942258 4.881179 2.756777 2.175344 2.211879 37 H 9.280256 9.329172 7.031022 5.733449 5.866067 38 H 11.216780 10.978725 8.584417 7.387141 7.378664 39 H 13.423798 12.994114 10.615883 9.476086 9.294654 40 H 12.359273 11.379028 9.330780 8.420102 7.826547 41 H 9.895976 8.990355 6.913081 5.949661 5.389076 42 H 4.146584 2.666704 1.086070 2.177752 2.915631 43 H 3.904367 3.175882 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741348 4.074372 3.659004 2.644538 22 C 3.098131 4.146472 4.665066 4.599589 3.857581 23 C 4.748968 5.607960 6.340002 6.639622 6.124036 24 C 4.809391 5.543619 5.970760 6.148813 5.719933 25 C 6.040909 6.588693 6.823521 7.025054 6.759291 26 C 7.158616 7.707380 8.051489 8.348650 8.088129 27 C 8.344263 8.780523 8.990123 9.289432 9.131958 28 C 8.571396 8.888089 8.870692 9.091427 9.043087 29 C 7.672956 7.947781 7.781604 7.900365 7.884179 30 C 6.366457 6.747091 6.681423 6.777162 6.654628 31 C 9.926286 10.165948 10.062992 10.287600 10.314557 32 H 5.547579 6.175092 6.865765 6.523174 5.705496 33 H 5.512938 6.113412 6.001628 4.919238 3.920758 34 H 1.082050 2.112246 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477879 4.395209 4.393303 3.715553 2.709083 37 H 5.579843 6.384195 7.203210 7.608181 7.135640 38 H 7.262646 7.902402 8.425955 8.776086 8.434434 39 H 9.230051 9.676628 9.957050 10.306614 10.140544 40 H 8.130035 8.300040 7.946908 7.990490 8.072009 41 H 5.773622 6.113641 5.893091 5.864539 5.763481 42 H 4.309150 5.251119 5.278715 4.281634 2.975030 43 H 4.676246 5.872689 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209107 4.270227 2.794424 29 C 6.492888 5.521990 4.950444 3.765428 2.422063 30 C 5.133218 4.137155 3.768405 2.486315 1.400062 31 C 8.829853 7.727398 6.620193 5.705426 4.229637 32 H 6.295446 7.319365 9.048543 9.453892 10.879167 33 H 5.003018 6.456220 8.792543 8.603239 9.779528 34 H 2.953479 3.063029 4.299727 4.663290 5.987347 35 H 4.923405 5.325332 6.754640 6.300130 6.963785 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288239 4.840315 2.737436 2.738096 2.162747 39 H 8.220319 6.865120 5.070725 4.653150 3.404464 40 H 6.953965 6.157772 5.889763 4.632822 3.404749 41 H 4.484969 3.744568 4.035309 2.679169 2.147681 42 H 2.758851 4.154232 6.485941 6.219240 7.373022 43 H 3.082914 4.120038 6.095583 6.159888 7.451867 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912833 13.227970 13.598337 12.712983 11.340642 33 H 11.050882 12.175502 12.169788 11.034516 9.786407 34 H 6.960541 8.219198 8.620548 7.867075 6.541890 35 H 8.145402 8.963224 8.751210 7.671428 6.704206 36 H 6.255144 7.325407 7.327913 6.258908 4.971234 37 H 2.922556 4.252531 5.282344 5.303572 4.304202 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736074 9.783914 8.717551 7.449447 43 H 8.518498 9.747288 10.032394 9.151093 7.833146 31 32 33 34 35 31 C 0.000000 32 H 15.005797 0.000000 33 H 13.458543 4.166984 0.000000 34 H 10.006952 5.504095 6.080890 0.000000 35 H 9.853069 7.879735 6.995946 4.191210 0.000000 36 H 8.646050 6.865144 4.864163 3.963008 5.178544 37 H 6.621963 9.745317 9.770891 5.004839 7.558313 38 H 4.582937 11.781742 11.257357 6.905180 8.589661 39 H 2.675690 14.045568 13.147777 9.024563 9.917477 40 H 2.676309 13.174793 11.220738 8.448176 7.758525 41 H 4.595884 10.705687 8.914629 6.104833 5.946137 42 H 11.092780 5.195700 2.573314 4.785296 6.272444 43 H 11.397380 4.810913 3.530608 4.753899 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591465 2.279717 0.000000 39 H 8.314140 4.705904 2.453792 0.000000 40 H 6.590752 6.321164 4.956572 4.303199 0.000000 41 H 4.194857 4.776299 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824391 10.690173 8.997814 43 H 3.227703 6.971434 8.519120 10.597557 9.609847 41 42 43 41 H 0.000000 42 H 6.657805 0.000000 43 H 7.235698 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258680 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800736781 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459254789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2232 211. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001342 -0.000000255 -0.000000115 2 9 -0.000000269 -0.000001664 0.000000028 3 9 -0.000001249 0.000001146 0.000000150 4 8 0.000001068 0.000000641 -0.000000115 5 1 0.000001215 0.000000786 -0.000000107 6 7 -0.000000008 0.000002047 -0.000000013 7 7 0.000000884 0.000001440 -0.000000056 8 7 0.000000259 0.000001754 -0.000000066 9 7 0.000000050 -0.000000153 -0.000000060 10 7 -0.000000984 -0.000001954 0.000000098 11 6 0.000000677 0.000001639 -0.000000072 12 6 -0.000000207 0.000002080 0.000000010 13 6 0.000000281 0.000001695 -0.000000095 14 6 0.000000392 0.000000816 -0.000000022 15 6 -0.000000353 0.000000371 -0.000000005 16 6 0.000000024 -0.000000477 0.000000019 17 6 -0.000000436 -0.000001009 0.000000088 18 6 -0.000001357 -0.000000959 0.000000096 19 6 -0.000001384 -0.000000020 0.000000122 20 6 -0.000000995 0.000000335 0.000000093 21 6 0.000000026 0.000000577 -0.000000004 22 6 0.000000379 0.000000091 0.000000001 23 6 0.000001187 -0.000000734 -0.000000099 24 6 0.000000510 -0.000000571 -0.000000048 25 6 0.000000185 -0.000000875 -0.000000009 26 6 0.000000624 -0.000001235 -0.000000042 27 6 0.000000333 -0.000001535 -0.000000027 28 6 -0.000000412 -0.000001442 0.000000030 29 6 -0.000000863 -0.000001074 0.000000072 30 6 -0.000000558 -0.000000796 0.000000068 31 6 -0.000000744 -0.000001713 0.000000123 32 1 0.000001022 0.000001447 -0.000000102 33 1 -0.000000718 0.000002375 0.000000048 34 1 0.000000596 -0.000000601 -0.000000035 35 1 -0.000001659 -0.000001317 0.000000128 36 1 -0.000000396 0.000000884 0.000000026 37 1 0.000001646 -0.000001056 -0.000000142 38 1 0.000001242 -0.000001279 -0.000000105 39 1 0.000000705 -0.000001776 -0.000000054 40 1 -0.000001476 -0.000001024 0.000000147 41 1 -0.000000932 -0.000000538 0.000000097 42 1 -0.000000311 0.000001898 0.000000017 43 1 0.000000665 0.000002035 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000025 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 DE= -6.82D-12 DEPred=-4.45D-11 R= 1.53D-01 Trust test= 1.53D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00169 0.00287 0.00965 0.01068 Eigenvalues --- 0.01186 0.01474 0.01555 0.01591 0.01800 Eigenvalues --- 0.01850 0.01891 0.01998 0.02076 0.02086 Eigenvalues --- 0.02104 0.02139 0.02151 0.02164 0.02189 Eigenvalues --- 0.02206 0.02212 0.02223 0.02284 0.02378 Eigenvalues --- 0.02424 0.02462 0.02544 0.02582 0.02685 Eigenvalues --- 0.02759 0.03514 0.04792 0.05295 0.05615 Eigenvalues --- 0.05826 0.06175 0.06664 0.07273 0.07596 Eigenvalues --- 0.07769 0.08343 0.08994 0.09995 0.12226 Eigenvalues --- 0.12960 0.14671 0.15680 0.15890 0.15965 Eigenvalues --- 0.15992 0.16001 0.16008 0.16028 0.16106 Eigenvalues --- 0.16601 0.17675 0.18290 0.19737 0.21217 Eigenvalues --- 0.21978 0.22344 0.22807 0.22939 0.23843 Eigenvalues --- 0.23990 0.24235 0.24507 0.24866 0.24992 Eigenvalues --- 0.25021 0.25284 0.25962 0.26844 0.27186 Eigenvalues --- 0.28410 0.29966 0.30651 0.30700 0.31917 Eigenvalues --- 0.32375 0.33201 0.34381 0.34801 0.34986 Eigenvalues --- 0.35075 0.35179 0.35198 0.35332 0.35402 Eigenvalues --- 0.35436 0.35440 0.35590 0.35697 0.35763 Eigenvalues --- 0.35978 0.35989 0.36341 0.40263 0.40509 Eigenvalues --- 0.42044 0.42554 0.43895 0.45816 0.46472 Eigenvalues --- 0.46657 0.47830 0.48485 0.48836 0.49864 Eigenvalues --- 0.50532 0.51214 0.52259 0.52731 0.53583 Eigenvalues --- 0.54957 0.56720 0.57690 0.58042 0.62806 Eigenvalues --- 0.64624 0.67001 1.28315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.30178094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81118 0.18882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 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-0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.626401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727218 5.241085 7.313616 2 9 0 -1.081358 8.017163 3.886915 3 9 0 3.942458 9.708326 4.066148 4 8 0 3.113862 5.632729 4.849604 5 1 0 3.282120 5.418398 3.910313 6 7 0 5.206245 7.486939 0.927396 7 7 0 4.349410 6.049169 2.434141 8 7 0 4.957286 7.084198 3.061985 9 7 0 2.067189 7.504669 8.473889 10 7 0 -0.540600 9.411109 15.373811 11 6 0 4.522817 6.339684 1.157279 12 6 0 5.457088 7.928631 2.149181 13 6 0 4.960865 7.154014 4.513243 14 6 0 3.562653 6.916476 5.053996 15 6 0 2.450280 8.030526 4.955651 16 6 0 1.092426 7.559626 4.617345 17 6 0 0.153118 8.435569 4.211309 18 6 0 0.395694 9.854146 4.353591 19 6 0 1.685408 10.264661 4.333180 20 6 0 2.693479 9.394607 4.472773 21 6 0 3.119551 7.537861 6.307041 22 6 0 2.338266 6.871692 7.369263 23 6 0 1.066928 5.465427 8.879551 24 6 0 1.346010 6.720200 9.346120 25 6 0 0.942467 7.281829 10.650001 26 6 0 0.409334 6.470502 11.659575 27 6 0 0.024161 7.012978 12.874871 28 6 0 0.174520 8.386491 13.099242 29 6 0 0.712670 9.206921 12.101759 30 6 0 1.092233 8.653155 10.889184 31 6 0 -0.220879 8.953118 14.357189 32 1 0 4.143336 5.700717 0.373290 33 1 0 5.982903 8.833411 2.414364 34 1 0 0.856106 6.508083 4.713490 35 1 0 -0.443166 10.491894 4.627543 36 1 0 3.765458 8.310111 6.711939 37 1 0 0.508865 4.673437 9.356970 38 1 0 0.301226 5.402494 11.506964 39 1 0 -0.386329 6.377566 13.651165 40 1 0 0.829777 10.270159 12.277729 41 1 0 1.509351 9.282311 10.112182 42 1 0 5.360758 8.120030 4.807263 43 1 0 5.603795 6.363885 4.908943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228479 0.000000 3 F 5.950595 5.303856 0.000000 4 O 2.854387 4.920586 4.232122 0.000000 5 H 3.745882 5.078786 4.343249 0.978016 0.000000 6 N 7.611261 6.969494 4.047651 4.816624 4.108395 7 N 5.598050 5.956240 4.027218 2.744897 1.927710 8 N 5.648608 6.165724 2.987351 2.949670 2.510126 9 N 2.566248 5.587158 5.272657 4.211310 5.162830 10 N 9.354082 11.583795 12.167555 11.763936 12.726615 11 C 6.850020 6.455357 4.488439 4.014748 3.157102 12 C 6.914204 6.766006 3.022611 4.249018 3.759434 13 C 4.685922 6.135615 2.785956 2.416375 2.488790 14 C 3.358815 4.913291 2.985719 1.375207 1.905505 15 C 3.723413 3.689830 2.415124 2.490184 2.933923 16 C 3.612266 2.338420 3.611567 2.802334 3.143168 17 C 4.723011 1.343215 4.000011 4.126662 4.357129 18 C 5.640482 2.402911 3.561379 5.045278 5.310726 19 C 5.841324 3.592408 2.339892 4.874625 5.120017 20 C 5.124041 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871794 3.226405 2.398683 3.203569 22 C 1.742228 5.013251 4.640096 2.912947 3.868754 23 C 1.714196 6.004407 7.031338 4.523097 5.440829 24 C 2.542474 6.113685 6.599132 4.952429 5.915337 25 C 3.988977 7.097599 7.631183 6.409297 7.373584 26 C 4.704853 8.064029 8.979232 7.375096 8.331319 27 C 6.080096 9.111197 10.010572 8.709550 9.670589 28 C 6.765939 9.304870 9.876304 9.180385 10.144120 29 C 6.299483 8.492216 8.674905 8.434117 9.383750 30 C 4.982982 7.359399 7.469336 7.048864 7.997743 31 C 8.196719 10.547184 11.126960 10.608471 11.571624 32 H 7.363220 6.708868 5.453300 4.593672 3.651291 33 H 7.417435 7.262125 2.767180 4.940258 4.603739 34 H 3.020724 2.591199 4.492903 2.425332 2.778138 35 H 6.284628 2.660848 4.490306 6.026047 6.335024 36 H 3.733009 5.617669 2.997756 3.325844 4.055210 37 H 2.445793 6.605363 8.070469 5.293638 6.157271 38 H 4.432119 8.173933 9.336193 7.230794 8.160581 39 H 6.776666 9.925317 11.031994 9.501242 10.452833 40 H 7.123160 8.895740 8.799687 9.049853 9.978338 41 H 4.920462 6.860490 6.531158 6.602168 7.519023 42 H 5.269985 6.508340 2.254663 3.352163 3.524780 43 H 4.697976 6.961978 3.828266 2.595742 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618578 6.149648 0.000000 10 N 15.666128 14.235516 13.682921 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400703 12 C 1.323167 2.200120 1.340179 7.188399 14.596604 13 C 3.609618 2.432535 1.452941 4.917626 12.381944 14 C 4.478353 2.869643 2.437466 3.778631 11.382375 15 C 4.910974 3.726994 3.281248 3.577888 10.926548 16 C 5.526709 4.201881 4.193128 3.978205 11.036137 17 C 6.100662 5.144133 5.121249 4.764434 11.226503 18 C 6.362694 5.813261 5.490809 5.028995 11.068794 19 C 5.631287 5.336069 4.736715 4.990870 11.295097 20 C 4.745828 4.253244 3.528900 4.469120 11.370672 21 C 5.770395 4.327599 3.756790 2.409108 9.955506 22 C 7.078239 5.392279 5.045500 1.301669 8.877461 23 C 9.190061 7.256636 7.183271 2.307292 7.767108 24 C 9.293235 7.566119 7.257008 1.377055 6.865373 25 C 10.618423 8.979258 8.586956 2.459699 5.389593 26 C 11.799286 10.040436 9.745719 3.737189 4.831676 27 C 13.031530 11.342202 10.983330 4.876922 3.509229 28 C 13.201563 11.689190 11.194523 5.074810 2.595169 29 C 12.166221 10.800931 10.209811 4.230109 3.509801 30 C 10.840773 9.427497 8.869346 2.846613 4.832445 31 C 14.558939 13.095020 12.565345 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146885 33 H 2.151106 3.228110 2.128626 7.335954 14.520231 34 H 5.849477 4.196333 4.458594 4.074372 11.136462 35 H 7.391663 6.893301 6.574819 5.479030 10.800920 36 H 6.017841 4.873645 4.030568 2.576300 9.735624 37 H 10.051810 8.035421 8.076327 3.350236 7.729766 38 H 11.846154 9.956008 9.789009 4.091126 5.632954 39 H 13.942807 12.180176 11.882099 5.839032 3.491947 40 H 12.479176 11.273899 10.588514 4.862954 3.493083 41 H 10.062339 8.801787 8.150168 2.480966 5.648330 42 H 3.934214 3.308020 2.069235 4.966932 12.171477 43 H 4.155961 2.792342 2.085205 5.149545 12.512099 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612657 1.517840 0.000000 15 C 4.645642 4.114310 2.695744 1.577388 0.000000 16 C 5.022738 5.027750 3.891038 2.589657 1.476471 17 C 5.728360 5.713271 4.984775 3.826577 2.448481 18 C 6.292933 5.846771 5.306316 4.376083 2.812364 19 C 5.791605 4.944943 4.520748 3.905632 2.442101 20 C 4.865340 3.896883 3.187935 2.689687 1.467322 21 C 5.470360 4.785872 2.599132 1.467167 1.586473 22 C 6.606364 6.171987 3.887748 2.619463 2.679732 23 C 8.505351 8.404687 6.089231 4.792605 4.887780 24 C 8.791702 8.375989 6.050792 4.834704 4.713023 25 C 10.189127 9.646973 7.336461 6.189841 5.937985 26 C 11.279897 10.865245 8.500217 7.333211 7.179257 27 C 12.569535 12.058007 9.711219 8.584656 8.344789 28 C 12.872746 12.166306 9.906941 8.852478 8.463089 29 C 11.938171 11.099429 8.935724 7.939742 7.447822 30 C 10.575019 9.796149 7.606994 6.570270 6.118723 31 C 14.267808 13.502753 11.269008 10.247557 9.817087 32 H 1.080241 3.137408 4.463141 4.870756 5.412252 33 H 3.151316 1.079551 2.875800 4.062008 4.425177 34 H 5.110750 5.455517 4.160093 2.758283 2.217626 35 H 7.344697 6.893881 6.352799 5.386284 3.812875 36 H 5.942257 4.881178 2.756778 2.175344 2.211878 37 H 9.280255 9.329170 7.031022 5.733449 5.866068 38 H 11.216779 10.978724 8.584416 7.387140 7.378665 39 H 13.423798 12.994112 10.615883 9.476085 9.294654 40 H 12.359272 11.379026 9.330782 8.420102 7.826545 41 H 9.895975 8.990353 6.913083 5.949661 5.389074 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741350 4.074376 3.659007 2.644538 22 C 3.098132 4.146475 4.665072 4.599593 3.857581 23 C 4.748970 5.607966 6.340010 6.639628 6.124037 24 C 4.809392 5.543624 5.970768 6.148818 5.719934 25 C 6.040910 6.588698 6.823530 7.025060 6.759292 26 C 7.158617 7.707386 8.051499 8.348657 8.088129 27 C 8.344264 8.780530 8.990133 9.289439 9.131959 28 C 8.571396 8.888094 8.870702 9.091433 9.043087 29 C 7.672956 7.947785 7.781612 7.900371 7.884178 30 C 6.366456 6.747095 6.681431 6.777167 6.654628 31 C 9.926286 10.165954 10.063002 10.287606 10.314557 32 H 5.547575 6.175083 6.865755 6.523168 5.705494 33 H 5.512932 6.113403 6.001617 4.919227 3.920752 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395212 4.393308 3.715557 2.709084 37 H 5.579845 6.384201 7.203219 7.608187 7.135641 38 H 7.262648 7.902409 8.425965 8.776093 8.434435 39 H 9.230053 9.676635 9.957061 10.306621 10.140544 40 H 8.130034 8.300043 7.946915 7.990494 8.072009 41 H 5.773621 6.113643 5.893097 5.864543 5.763480 42 H 4.309150 5.251119 5.278715 4.281635 2.975030 43 H 4.676245 5.872687 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028388 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209107 4.270227 2.794424 29 C 6.492888 5.521990 4.950444 3.765428 2.422063 30 C 5.133219 4.137155 3.768405 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295445 7.319364 9.048543 9.453891 10.879166 33 H 5.003016 6.456217 8.792541 8.603237 9.779526 34 H 2.953478 3.063028 4.299726 4.663288 5.987345 35 H 4.923411 5.325341 6.754652 6.300142 6.963799 36 H 1.085130 2.130258 4.480272 3.914136 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288239 4.840315 2.737436 2.738096 2.162747 39 H 8.220319 6.865120 5.070725 4.653150 3.404464 40 H 6.953965 6.157772 5.889763 4.632822 3.404749 41 H 4.484969 3.744568 4.035309 2.679169 2.147681 42 H 2.758852 4.154232 6.485941 6.219241 7.373023 43 H 3.082915 4.120039 6.095582 6.159889 7.451869 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912832 13.227969 13.598336 12.712982 11.340641 33 H 11.050880 12.175500 12.169786 11.034514 9.786405 34 H 6.960539 8.219196 8.620546 7.867072 6.541886 35 H 8.145417 8.963240 8.751225 7.671442 6.704219 36 H 6.255144 7.325407 7.327913 6.258909 4.971236 37 H 2.922556 4.252531 5.282344 5.303572 4.304202 38 H 1.084259 2.131101 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736074 9.783915 8.717553 7.449449 43 H 8.518499 9.747289 10.032396 9.151096 7.833149 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458541 4.166984 0.000000 34 H 10.006949 5.504095 6.080887 0.000000 35 H 9.853084 7.879723 6.995934 4.191210 0.000000 36 H 8.646051 6.865143 4.864161 3.963007 5.178552 37 H 6.621963 9.745317 9.770889 5.004839 7.558326 38 H 4.582937 11.781742 11.257354 6.905180 8.589677 39 H 2.675690 14.045567 13.147775 9.024561 9.917494 40 H 2.676309 13.174792 11.220737 8.448172 7.758537 41 H 4.595884 10.705685 8.914628 6.104829 5.946148 42 H 11.092782 5.195700 2.573314 4.785296 6.272446 43 H 11.397382 4.810912 3.530610 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591464 2.279717 0.000000 39 H 8.314140 4.705904 2.453792 0.000000 40 H 6.590753 6.321164 4.956572 4.303199 0.000000 41 H 4.194859 4.776299 4.296273 4.955355 2.475330 42 H 2.491767 7.491309 8.824390 10.690173 8.997817 43 H 3.227704 6.971433 8.519119 10.597557 9.609851 41 42 43 41 H 0.000000 42 H 6.657807 0.000000 43 H 7.235702 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800724136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459242137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3419 2683. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 2 cycles NFock= 2 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 0.000001313 -0.000000247 -0.000000139 2 9 -0.000000301 -0.000001651 0.000000029 3 9 -0.000001309 0.000001123 0.000000100 4 8 0.000001085 0.000000580 -0.000000122 5 1 0.000001200 0.000000782 -0.000000099 6 7 0.000000092 0.000002000 -0.000000063 7 7 0.000000827 0.000001552 -0.000000040 8 7 0.000000234 0.000001759 -0.000000057 9 7 0.000000095 -0.000000185 -0.000000066 10 7 -0.000000979 -0.000001962 0.000000094 11 6 0.000000680 0.000001596 -0.000000083 12 6 -0.000000228 0.000002045 0.000000079 13 6 0.000000276 0.000001694 -0.000000098 14 6 0.000000338 0.000000937 -0.000000082 15 6 -0.000000298 0.000000257 -0.000000004 16 6 -0.000000009 -0.000000435 -0.000000037 17 6 -0.000000380 -0.000001146 0.000000104 18 6 -0.000001373 -0.000000816 0.000000150 19 6 -0.000001438 -0.000000109 0.000000164 20 6 -0.000000868 0.000000400 0.000000046 21 6 -0.000000032 0.000000585 0.000000075 22 6 0.000000421 0.000000123 0.000000010 23 6 0.000001180 -0.000000738 -0.000000103 24 6 0.000000515 -0.000000557 -0.000000055 25 6 0.000000190 -0.000000878 0.000000000 26 6 0.000000624 -0.000001227 -0.000000041 27 6 0.000000330 -0.000001517 -0.000000032 28 6 -0.000000411 -0.000001444 0.000000025 29 6 -0.000000857 -0.000001082 0.000000092 30 6 -0.000000565 -0.000000798 0.000000073 31 6 -0.000000742 -0.000001707 0.000000111 32 1 0.000001030 0.000001446 -0.000000117 33 1 -0.000000713 0.000002370 0.000000040 34 1 0.000000608 -0.000000582 -0.000000069 35 1 -0.000001647 -0.000001327 0.000000205 36 1 -0.000000409 0.000000899 0.000000022 37 1 0.000001631 -0.000001060 -0.000000142 38 1 0.000001225 -0.000001282 -0.000000113 39 1 0.000000691 -0.000001773 -0.000000058 40 1 -0.000001464 -0.000001030 0.000000154 41 1 -0.000000921 -0.000000537 0.000000097 42 1 -0.000000313 0.000001903 0.000000020 43 1 0.000000673 0.000002037 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000040 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 54 DE= 2.41D-11 DEPred=-2.63D-12 R=-9.18D+00 Trust test=-9.18D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00210 0.00281 0.00911 0.01074 Eigenvalues --- 0.01204 0.01474 0.01560 0.01590 0.01800 Eigenvalues --- 0.01852 0.01892 0.02005 0.02075 0.02087 Eigenvalues --- 0.02103 0.02124 0.02151 0.02161 0.02188 Eigenvalues --- 0.02206 0.02212 0.02222 0.02288 0.02379 Eigenvalues --- 0.02428 0.02461 0.02543 0.02590 0.02690 Eigenvalues --- 0.02764 0.03532 0.04751 0.05297 0.05636 Eigenvalues --- 0.05813 0.06158 0.06695 0.07226 0.07610 Eigenvalues --- 0.07673 0.08366 0.09033 0.10041 0.12295 Eigenvalues --- 0.13008 0.14573 0.15702 0.15891 0.15963 Eigenvalues --- 0.15990 0.16001 0.16008 0.16030 0.16109 Eigenvalues --- 0.16616 0.17632 0.18304 0.19646 0.21128 Eigenvalues --- 0.21985 0.22338 0.22821 0.22956 0.23848 Eigenvalues --- 0.24016 0.24237 0.24533 0.24879 0.24987 Eigenvalues --- 0.25018 0.25323 0.25958 0.26951 0.27226 Eigenvalues --- 0.28490 0.29966 0.30684 0.30872 0.31918 Eigenvalues --- 0.32344 0.33189 0.34376 0.34838 0.34986 Eigenvalues --- 0.35058 0.35180 0.35227 0.35338 0.35412 Eigenvalues --- 0.35439 0.35448 0.35613 0.35695 0.35762 Eigenvalues --- 0.35979 0.35991 0.36406 0.40223 0.40365 Eigenvalues --- 0.42028 0.42557 0.44061 0.45816 0.46504 Eigenvalues --- 0.46659 0.47836 0.48577 0.48791 0.49868 Eigenvalues --- 0.50591 0.51269 0.52316 0.52750 0.53607 Eigenvalues --- 0.55064 0.56740 0.57770 0.58081 0.62807 Eigenvalues --- 0.64667 0.67010 1.28324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.14738948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.72868644D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 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R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 0.00000 0.00000 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-0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00001 0.00001 3.12476 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000508 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-3.695458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727153 5.241121 7.313589 2 9 0 -1.081388 8.017067 3.886854 3 9 0 3.942382 9.708337 4.066078 4 8 0 3.113889 5.632737 4.849623 5 1 0 3.282152 5.418400 3.910334 6 7 0 5.206327 7.486929 0.927422 7 7 0 4.349452 6.049185 2.434168 8 7 0 4.957312 7.084224 3.062011 9 7 0 2.067168 7.504685 8.473886 10 7 0 -0.540486 9.411086 15.373869 11 6 0 4.522893 6.339677 1.157305 12 6 0 5.457139 7.928641 2.149206 13 6 0 4.960860 7.154064 4.513268 14 6 0 3.562643 6.916501 5.053997 15 6 0 2.450245 8.030514 4.955615 16 6 0 1.092405 7.559579 4.617293 17 6 0 0.153076 8.435502 4.211258 18 6 0 0.395618 9.854085 4.353550 19 6 0 1.685322 10.264624 4.333138 20 6 0 2.693416 9.394597 4.472724 21 6 0 3.119503 7.537894 6.307027 22 6 0 2.338226 6.871718 7.369249 23 6 0 1.066875 5.465455 8.879531 24 6 0 1.345983 6.720217 9.346114 25 6 0 0.942466 7.281837 10.650007 26 6 0 0.409225 6.470526 11.659538 27 6 0 0.024082 7.012994 12.874847 28 6 0 0.174577 8.386483 13.099275 29 6 0 0.712833 9.206896 12.101836 30 6 0 1.092366 8.653139 10.889247 31 6 0 -0.220791 8.953103 14.357235 32 1 0 4.143433 5.700698 0.373318 33 1 0 5.982948 8.833425 2.414386 34 1 0 0.856111 6.508030 4.713429 35 1 0 -0.443255 10.491811 4.627515 36 1 0 3.765381 8.310168 6.711923 37 1 0 0.508810 4.673464 9.356945 38 1 0 0.301005 5.402536 11.506883 39 1 0 -0.386493 6.377594 13.651105 40 1 0 0.830046 10.270115 12.277849 41 1 0 1.509564 9.282283 10.112278 42 1 0 5.360722 8.120096 4.807279 43 1 0 5.603802 6.363958 4.908995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228412 0.000000 3 F 5.950595 5.303845 0.000000 4 O 2.854388 4.920600 4.232122 0.000000 5 H 3.745877 5.078790 4.343238 0.978016 0.000000 6 N 7.611270 6.969551 4.047638 4.816636 4.108409 7 N 5.598050 5.956247 4.027186 2.744898 1.927714 8 N 5.648617 6.165748 2.987341 2.949674 2.510136 9 N 2.566247 5.587200 5.272692 4.211307 5.162827 10 N 9.354085 11.583927 12.167604 11.763934 12.726616 11 C 6.850023 6.455388 4.488410 4.014756 3.157112 12 C 6.914218 6.766060 3.022616 4.249028 3.759447 13 C 4.685938 6.135627 2.785962 2.416376 2.488799 14 C 3.358821 4.913297 2.985721 1.375209 1.905505 15 C 3.723388 3.689832 2.415127 2.490180 2.933909 16 C 3.612224 2.338420 3.611560 2.802338 3.143157 17 C 4.722948 1.343215 4.000003 4.126671 4.357129 18 C 5.640413 2.402912 3.561378 5.045282 5.310728 19 C 5.841268 3.592403 2.339892 4.874622 5.120012 20 C 5.124017 4.060785 1.350447 3.804004 4.058699 21 C 2.868270 4.871789 3.226423 2.398683 3.203568 22 C 1.742227 5.013248 4.640114 2.912945 3.868750 23 C 1.714196 6.004380 7.031352 4.523098 5.440826 24 C 2.542474 6.113711 6.599161 4.952428 5.915335 25 C 3.988977 7.097660 7.631220 6.409296 7.373583 26 C 4.704853 8.064014 8.979267 7.375096 8.331317 27 C 6.080096 9.111215 10.010612 8.709549 9.670587 28 C 6.765941 9.304978 9.876350 9.180384 10.144121 29 C 6.299486 8.492399 8.674954 8.434114 9.383752 30 C 4.982986 7.359572 7.469382 7.048861 7.997745 31 C 8.196722 10.547306 11.127008 10.608470 11.571624 32 H 7.363218 6.708893 5.453262 4.593678 3.651298 33 H 7.417454 7.262192 2.767213 4.940271 4.603754 34 H 3.020696 2.591201 4.492893 2.425335 2.778117 35 H 6.284538 2.660854 4.490307 6.026044 6.335023 36 H 3.733018 5.617658 2.997783 3.325845 4.055211 37 H 2.445792 6.605324 8.070479 5.293638 6.157267 38 H 4.432118 8.173837 9.336226 7.230797 8.160579 39 H 6.776665 9.925289 11.032033 9.501241 10.452829 40 H 7.123164 8.895988 8.799739 9.049849 9.978341 41 H 4.920467 6.860737 6.531207 6.602166 7.519028 42 H 5.270001 6.508347 2.254680 3.352164 3.524787 43 H 4.698004 6.961990 3.828276 2.595742 2.698418 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186470 1.354616 0.000000 9 N 8.173357 6.618572 6.149644 0.000000 10 N 15.666144 14.235509 13.682906 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805138 15.400716 12 C 1.323168 2.200120 1.340179 7.188409 14.596604 13 C 3.609618 2.432536 1.452941 4.917610 12.381907 14 C 4.478360 2.869636 2.437466 3.778630 11.382371 15 C 4.910989 3.726976 3.281248 3.577915 10.926595 16 C 5.526734 4.201866 4.193134 3.978252 11.036228 17 C 6.100714 5.144135 5.121269 4.764469 11.226606 18 C 6.362760 5.813269 5.490834 5.029009 11.068873 19 C 5.631339 5.336066 4.736732 4.990878 11.295153 20 C 4.745850 4.253228 3.528903 4.469145 11.370724 21 C 5.770406 4.327593 3.756792 2.409106 9.955501 22 C 7.078251 5.392274 5.045501 1.301669 8.877460 23 C 9.190074 7.256635 7.183276 2.307291 7.767112 24 C 9.293249 7.566115 7.257007 1.377055 6.865375 25 C 10.618439 8.979253 8.586951 2.459699 5.389593 26 C 11.799304 10.040436 9.745727 3.737196 4.831676 27 C 13.031548 11.342201 10.983332 4.876926 3.509229 28 C 13.201580 11.689185 11.194512 5.074809 2.595169 29 C 12.166236 10.800923 10.209788 4.230102 3.509801 30 C 10.840788 9.427488 8.869325 2.846603 4.832445 31 C 14.558955 13.095014 12.565332 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554791 16.146907 33 H 2.151105 3.228110 2.128627 7.335968 14.520230 34 H 5.849485 4.196308 4.458590 4.074434 11.136570 35 H 7.391738 6.893311 6.574844 5.479026 10.800998 36 H 6.017849 4.873640 4.030571 2.576285 9.735595 37 H 10.051822 8.035421 8.076332 3.350237 7.729777 38 H 11.846176 9.956015 9.789031 4.091140 5.632953 39 H 13.942826 12.180177 11.882108 5.839040 3.491948 40 H 12.479189 11.273887 10.588480 4.862942 3.493083 41 H 10.062353 8.801776 8.150135 2.480948 5.648330 42 H 3.934213 3.308020 2.069235 4.966914 12.171431 43 H 4.155956 2.792354 2.085205 5.149514 12.512028 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481023 2.536740 0.000000 14 C 4.054505 3.612666 1.517839 0.000000 15 C 4.645638 4.114331 2.695742 1.577382 0.000000 16 C 5.022741 5.027779 3.891042 2.589660 1.476472 17 C 5.728386 5.713322 4.984784 3.826580 2.448482 18 C 6.292968 5.846834 5.306323 4.376080 2.812363 19 C 5.791626 4.944995 4.520750 3.905624 2.442095 20 C 4.865339 3.896912 3.187936 2.689683 1.467324 21 C 5.470362 4.785885 2.599133 1.467169 1.586473 22 C 6.606367 6.171998 3.887745 2.619465 2.679737 23 C 8.505357 8.404699 6.089234 4.792609 4.887776 24 C 8.791709 8.376000 6.050782 4.834705 4.713041 25 C 10.189137 9.646981 7.336442 6.189840 5.938015 26 C 11.279906 10.865263 8.500222 7.333219 7.179269 27 C 12.569544 12.058021 9.711214 8.584661 8.344809 28 C 12.872758 12.166309 9.906911 8.852476 8.463131 29 C 11.938184 11.099424 8.935671 7.939732 7.447882 30 C 10.575032 9.796145 7.606943 6.570260 6.118781 31 C 14.267820 13.502755 11.268973 10.247554 9.817132 32 H 1.080241 3.137408 4.463143 4.870755 5.412243 33 H 3.151315 1.079551 2.875799 4.062022 4.425212 34 H 5.110739 5.455532 4.160094 2.758287 2.217628 35 H 7.344740 6.893947 6.352800 5.386274 3.812870 36 H 5.942259 4.881188 2.756779 2.175345 2.211879 37 H 9.280260 9.329182 7.031027 5.733452 5.866060 38 H 11.216788 10.978754 8.584448 7.387158 7.378659 39 H 13.423805 12.994132 10.615892 9.476094 9.294664 40 H 12.359286 11.379011 9.330709 8.420086 7.826619 41 H 9.895990 8.990340 6.913008 5.949644 5.389154 42 H 4.146584 2.666703 1.086071 2.177751 2.915632 43 H 3.904372 3.175874 1.092813 2.119589 3.567142 16 17 18 19 20 16 C 0.000000 17 C 1.347012 0.000000 18 C 2.412433 1.446186 0.000000 19 C 2.783803 2.389209 1.353623 0.000000 20 C 2.439555 2.727921 2.346318 1.338912 0.000000 21 C 2.639090 3.741341 4.074354 3.658985 2.644535 22 C 3.098142 4.146469 4.665049 4.599572 3.857582 23 C 4.748966 5.607939 6.339965 6.639592 6.124030 24 C 4.809426 5.543642 5.970763 6.148813 5.719949 25 C 6.040965 6.588745 6.823553 7.025075 6.759320 26 C 7.158630 7.707374 8.051466 8.348636 8.088141 27 C 8.344295 8.780543 8.990124 9.289435 9.131979 28 C 8.571476 8.888178 8.870762 9.091475 9.043132 29 C 7.673077 7.947930 7.781735 7.900454 7.884243 30 C 6.366575 6.747234 6.681546 6.777244 6.654689 31 C 9.926372 10.166049 10.063073 10.287657 10.314606 32 H 5.547570 6.175102 6.865784 6.523182 5.705486 33 H 5.512975 6.113468 6.001697 4.919302 3.920802 34 H 1.082050 2.112245 3.396712 3.865773 3.430145 35 H 3.310036 2.181121 1.088788 2.160813 3.326642 36 H 3.477881 4.395199 4.393280 3.715530 2.709079 37 H 5.579834 6.384165 7.203166 7.608146 7.135631 38 H 7.262616 7.902335 8.425877 8.776038 8.434428 39 H 9.230059 9.676613 9.957019 10.306596 10.140554 40 H 8.130188 8.300240 7.947095 7.990617 8.072091 41 H 5.773785 6.113848 5.893283 5.864669 5.763567 42 H 4.309154 5.251123 5.278717 4.281633 2.975030 43 H 4.676249 5.872694 6.294020 5.558893 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889224 2.423811 0.000000 24 C 3.612481 2.217091 1.367490 0.000000 25 C 4.864826 3.588832 2.539548 1.475934 0.000000 26 C 6.093788 4.721078 3.028384 2.508344 1.400615 27 C 7.279657 5.973845 4.409631 3.779563 2.421903 28 C 7.451666 6.309444 5.209111 4.270229 2.794425 29 C 6.492876 5.521986 4.950452 3.765429 2.422063 30 C 5.133205 4.137150 3.768413 2.486316 1.400062 31 C 8.829849 7.727398 6.620198 5.705427 4.229638 32 H 6.295444 7.319366 9.048547 9.453899 10.879179 33 H 5.003036 6.456234 8.792559 8.603252 9.779537 34 H 2.953491 3.063056 4.299743 4.663342 5.987419 35 H 4.923376 5.325300 6.754583 6.300117 6.963804 36 H 1.085130 2.130255 4.480273 3.914127 4.953263 37 H 4.931803 3.482818 1.080098 2.211373 2.943412 38 H 6.288258 4.840328 2.737425 2.738099 2.162748 39 H 8.220328 6.865127 5.070720 4.653151 3.404464 40 H 6.953946 6.157764 5.889772 4.632822 3.404749 41 H 4.484946 3.744557 4.035321 2.679169 2.147681 42 H 2.758852 4.154229 6.485944 6.219229 7.373000 43 H 3.082914 4.120032 6.095586 6.159868 7.451830 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912838 13.227977 13.598354 12.713008 11.340664 33 H 11.050905 12.175520 12.169790 11.034504 9.786397 34 H 6.960570 8.219245 8.620643 7.867207 6.542020 35 H 8.145355 8.963206 8.751277 7.671572 6.704337 36 H 6.255154 7.325408 7.327889 6.258860 4.971184 37 H 2.922547 4.252528 5.282353 5.303589 4.304218 38 H 1.084259 2.131100 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872502 3.408052 2.156954 1.084046 2.147473 41 H 3.392747 3.871448 3.392167 2.144481 1.083308 42 H 8.613469 9.736069 9.783877 8.717486 7.449385 43 H 8.518499 9.747272 10.032337 9.151002 7.833059 31 32 33 34 35 31 C 0.000000 32 H 15.005817 0.000000 33 H 13.458542 4.166984 0.000000 34 H 10.007052 5.504074 6.080914 0.000000 35 H 9.853151 7.879763 6.996018 4.191210 0.000000 36 H 8.646024 6.865142 4.864178 3.963020 5.178508 37 H 6.621973 9.745319 9.770905 5.004847 7.558247 38 H 4.582936 11.781741 11.257396 6.905163 8.589549 39 H 2.675691 14.045570 13.147804 9.024585 9.917419 40 H 2.676309 13.174823 11.220712 8.448338 7.758741 41 H 4.595884 10.705717 8.914605 6.105002 5.946351 42 H 11.092739 5.195699 2.573313 4.785298 6.272440 43 H 11.397316 4.810920 3.530594 4.753900 7.327025 36 37 38 39 40 36 H 0.000000 37 H 5.552208 0.000000 38 H 6.591499 2.279684 0.000000 39 H 8.314153 4.705894 2.453789 0.000000 40 H 6.590684 6.321184 4.956571 4.303199 0.000000 41 H 4.194775 4.776321 4.296274 4.955355 2.475329 42 H 2.491769 7.491314 8.824430 10.690185 8.997723 43 H 3.227704 6.971441 8.519162 10.597562 9.609725 41 42 43 41 H 0.000000 42 H 6.657711 0.000000 43 H 7.235577 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258661 0.0643696 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8786612552 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8445130951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000036 -0.000050 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2416 2036. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001106 -0.000000525 -0.000000193 2 9 -0.000000099 -0.000001674 0.000000016 3 9 -0.000000872 0.000001197 0.000000078 4 8 0.000001269 0.000000958 -0.000000349 5 1 0.000001328 0.000000857 0.000000126 6 7 0.000000186 0.000002270 -0.000000056 7 7 0.000000881 0.000001248 -0.000000216 8 7 0.000000339 0.000001872 -0.000000125 9 7 -0.000000032 -0.000000013 0.000000111 10 7 -0.000001084 -0.000001819 0.000000246 11 6 0.000000467 0.000001462 0.000000322 12 6 -0.000000248 0.000002121 -0.000000159 13 6 0.000000098 0.000001856 -0.000000115 14 6 -0.000000324 -0.000000037 -0.000000048 15 6 0.000000372 0.000000762 -0.000000233 16 6 -0.000000087 -0.000000423 0.000000230 17 6 -0.000000827 -0.000000972 0.000000061 18 6 -0.000000985 -0.000000812 0.000000152 19 6 -0.000001776 0.000000079 -0.000000097 20 6 -0.000001548 0.000000129 0.000000478 21 6 0.000000541 0.000000519 -0.000000156 22 6 0.000000270 0.000000040 0.000000118 23 6 0.000001532 -0.000000740 -0.000000249 24 6 0.000000359 -0.000000502 -0.000000024 25 6 0.000000136 -0.000000784 -0.000000045 26 6 0.000000753 -0.000001293 -0.000000197 27 6 0.000000281 -0.000001195 0.000000265 28 6 -0.000000486 -0.000001464 0.000000055 29 6 -0.000000963 -0.000001016 0.000000276 30 6 -0.000000615 -0.000000992 0.000000005 31 6 -0.000000528 -0.000002017 -0.000000188 32 1 0.000001034 0.000001452 -0.000000092 33 1 -0.000000725 0.000002373 0.000000128 34 1 0.000000611 -0.000000657 -0.000000068 35 1 -0.000001580 -0.000001416 0.000000086 36 1 -0.000000417 0.000000875 0.000000096 37 1 0.000001656 -0.000000987 -0.000000159 38 1 0.000001296 -0.000001262 -0.000000094 39 1 0.000000742 -0.000001751 -0.000000084 40 1 -0.000001505 -0.000001084 0.000000129 41 1 -0.000000934 -0.000000531 0.000000040 42 1 -0.000000342 0.000001893 -0.000000002 43 1 0.000000723 0.000002003 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 RMS 0.000000907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000104 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 55 DE= 3.64D-12 DEPred=-3.70D-11 R=-9.84D-02 Trust test=-9.84D-02 RLast= 2.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00170 0.00269 0.00918 0.01075 Eigenvalues --- 0.01195 0.01465 0.01558 0.01593 0.01800 Eigenvalues --- 0.01853 0.01893 0.01982 0.02075 0.02086 Eigenvalues --- 0.02101 0.02120 0.02151 0.02161 0.02189 Eigenvalues --- 0.02206 0.02212 0.02221 0.02281 0.02384 Eigenvalues --- 0.02429 0.02459 0.02544 0.02587 0.02689 Eigenvalues --- 0.02753 0.03511 0.04663 0.05288 0.05637 Eigenvalues --- 0.05811 0.06170 0.06659 0.07223 0.07599 Eigenvalues --- 0.07675 0.08322 0.09022 0.10098 0.12266 Eigenvalues --- 0.12948 0.14479 0.15695 0.15887 0.15963 Eigenvalues --- 0.15989 0.16001 0.16007 0.16028 0.16105 Eigenvalues --- 0.16599 0.17656 0.18305 0.19678 0.21162 Eigenvalues --- 0.21983 0.22322 0.22796 0.22947 0.23845 Eigenvalues --- 0.23979 0.24239 0.24479 0.24883 0.24985 Eigenvalues --- 0.25020 0.25306 0.25956 0.26932 0.27135 Eigenvalues --- 0.28573 0.29858 0.30567 0.30795 0.31960 Eigenvalues --- 0.32324 0.33198 0.34374 0.34809 0.34988 Eigenvalues --- 0.35073 0.35180 0.35191 0.35333 0.35412 Eigenvalues --- 0.35435 0.35443 0.35582 0.35699 0.35758 Eigenvalues --- 0.35979 0.35994 0.36390 0.40205 0.40664 Eigenvalues --- 0.42037 0.42556 0.43831 0.45814 0.46444 Eigenvalues --- 0.46657 0.47836 0.48526 0.48725 0.49862 Eigenvalues --- 0.50514 0.51229 0.52258 0.52774 0.53603 Eigenvalues --- 0.54919 0.56724 0.57691 0.58101 0.62978 Eigenvalues --- 0.64741 0.66995 1.28326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.37393405D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34275 0.65725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 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-0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-7.188342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727197 5.241096 7.313606 2 9 0 -1.081370 8.017135 3.886905 3 9 0 3.942431 9.708330 4.066122 4 8 0 3.113872 5.632732 4.849608 5 1 0 3.282132 5.418398 3.910318 6 7 0 5.206274 7.486933 0.927403 7 7 0 4.349426 6.049172 2.434149 8 7 0 4.957295 7.084206 3.061992 9 7 0 2.067183 7.504674 8.473887 10 7 0 -0.540566 9.411103 15.373827 11 6 0 4.522845 6.339678 1.157287 12 6 0 5.457105 7.928633 2.149187 13 6 0 4.960864 7.154032 4.513249 14 6 0 3.562650 6.916484 5.053995 15 6 0 2.450269 8.030522 4.955639 16 6 0 1.092419 7.559611 4.617330 17 6 0 0.153103 8.435549 4.211300 18 6 0 0.395669 9.854128 4.353588 19 6 0 1.685379 10.264650 4.333173 20 6 0 2.693458 9.394604 4.472758 21 6 0 3.119537 7.537871 6.307036 22 6 0 2.338254 6.871700 7.369258 23 6 0 1.066911 5.465436 8.879543 24 6 0 1.346001 6.720205 9.346117 25 6 0 0.942466 7.281831 10.650001 26 6 0 0.409299 6.470510 11.659562 27 6 0 0.024135 7.012984 12.874862 28 6 0 0.174537 8.386489 13.099251 29 6 0 0.712722 9.206913 12.101782 30 6 0 1.092275 8.653150 10.889202 31 6 0 -0.220852 8.953114 14.357202 32 1 0 4.143372 5.700707 0.373299 33 1 0 5.982917 8.833415 2.414368 34 1 0 0.856108 6.508066 4.713470 35 1 0 -0.443195 10.491867 4.627549 36 1 0 3.765434 8.310128 6.711933 37 1 0 0.508846 4.673446 9.356961 38 1 0 0.301155 5.402508 11.506937 39 1 0 -0.386382 6.377576 13.651144 40 1 0 0.829862 10.270145 12.277765 41 1 0 1.509419 9.282302 10.112211 42 1 0 5.360745 8.120053 4.807266 43 1 0 5.603798 6.363911 4.908959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228453 0.000000 3 F 5.950596 5.303852 0.000000 4 O 2.854388 4.920593 4.232123 0.000000 5 H 3.745881 5.078792 4.343246 0.978016 0.000000 6 N 7.611265 6.969522 4.047649 4.816628 4.108399 7 N 5.598050 5.956250 4.027209 2.744897 1.927710 8 N 5.648611 6.165737 2.987349 2.949671 2.510128 9 N 2.566248 5.587165 5.272670 4.211309 5.162830 10 N 9.354083 11.583825 12.167572 11.763936 12.726615 11 C 6.850022 6.455378 4.488431 4.014750 3.157105 12 C 6.914209 6.766030 3.022614 4.249021 3.759437 13 C 4.685928 6.135621 2.785959 2.416375 2.488793 14 C 3.358817 4.913293 2.985721 1.375208 1.905505 15 C 3.723405 3.689831 2.415125 2.490183 2.933919 16 C 3.612251 2.338420 3.611564 2.802336 3.143167 17 C 4.722987 1.343215 4.000008 4.126667 4.357134 18 C 5.640456 2.402911 3.561379 5.045280 5.310730 19 C 5.841303 3.592406 2.339892 4.874624 5.120018 20 C 5.124033 4.060786 1.350448 3.804005 4.058706 21 C 2.868269 4.871791 3.226413 2.398683 3.203569 22 C 1.742228 5.013246 4.640103 2.912947 3.868753 23 C 1.714196 6.004391 7.031344 4.523098 5.440829 24 C 2.542474 6.113686 6.599143 4.952429 5.915337 25 C 3.988977 7.097609 7.631196 6.409297 7.373584 26 C 4.704853 8.064015 8.979245 7.375097 8.331319 27 C 6.080096 9.111193 10.010586 8.709550 9.670589 28 C 6.765939 9.304893 9.876321 9.180385 10.144121 29 C 6.299484 8.492264 8.674922 8.434116 9.383751 30 C 4.982984 7.359444 7.469352 7.048863 7.997744 31 C 8.196720 10.547211 11.126977 10.608471 11.571624 32 H 7.363219 6.708889 5.453289 4.593673 3.651292 33 H 7.417442 7.262151 2.767192 4.940262 4.603743 34 H 3.020715 2.591200 4.492899 2.425334 2.778133 35 H 6.284593 2.660850 4.490306 6.026046 6.335027 36 H 3.733012 5.617663 2.997768 3.325844 4.055210 37 H 2.445793 6.605343 8.070473 5.293639 6.157271 38 H 4.432118 8.173894 9.336205 7.230795 8.160581 39 H 6.776666 9.925298 11.032008 9.501242 10.452833 40 H 7.123161 8.895808 8.799705 9.049852 9.978339 41 H 4.920464 6.860559 6.531175 6.602168 7.519025 42 H 5.269991 6.508341 2.254669 3.352164 3.524782 43 H 4.697986 6.961984 3.828270 2.595743 2.698409 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173349 6.618576 6.149647 0.000000 10 N 15.666134 14.235514 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805135 15.400708 12 C 1.323167 2.200120 1.340179 7.188403 14.596605 13 C 3.609618 2.432535 1.452941 4.917620 12.381932 14 C 4.478356 2.869641 2.437466 3.778631 11.382374 15 C 4.910981 3.726989 3.281248 3.577897 10.926562 16 C 5.526721 4.201880 4.193132 3.978218 11.036163 17 C 6.100688 5.144141 5.121260 4.764440 11.226526 18 C 6.362726 5.813271 5.490822 5.028992 11.068806 19 C 5.631313 5.336074 4.736724 4.990867 11.295106 20 C 4.745840 4.253242 3.528903 4.469127 11.370686 21 C 5.770400 4.327597 3.756791 2.409107 9.955504 22 C 7.078244 5.392278 5.045500 1.301669 8.877460 23 C 9.190066 7.256636 7.183273 2.307292 7.767109 24 C 9.293241 7.566118 7.257008 1.377055 6.865374 25 C 10.618429 8.979257 8.586955 2.459699 5.389593 26 C 11.799293 10.040436 9.745722 3.737191 4.831676 27 C 13.031537 11.342202 10.983331 4.876923 3.509229 28 C 13.201570 11.689189 11.194520 5.074810 2.595169 29 C 12.166227 10.800929 10.209804 4.230107 3.509801 30 C 10.840779 9.427494 8.869340 2.846610 4.832445 31 C 14.558945 13.095018 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554787 16.146893 33 H 2.151106 3.228110 2.128626 7.335959 14.520232 34 H 5.849481 4.196326 4.458593 4.074392 11.136495 35 H 7.391699 6.893312 6.574832 5.479018 10.800927 36 H 6.017845 4.873644 4.030570 2.576295 9.735614 37 H 10.051815 8.035421 8.076329 3.350236 7.729770 38 H 11.846162 9.956011 9.789017 4.091130 5.632954 39 H 13.942815 12.180177 11.882103 5.839035 3.491947 40 H 12.479182 11.273895 10.588503 4.862950 3.493082 41 H 10.062345 8.801784 8.150158 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966926 12.171462 43 H 4.155959 2.792346 2.085205 5.149534 12.512076 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054505 3.612660 1.517839 0.000000 15 C 4.645643 4.114318 2.695743 1.577385 0.000000 16 C 5.022744 5.027762 3.891040 2.589658 1.476471 17 C 5.728378 5.713293 4.984780 3.826579 2.448482 18 C 6.292955 5.846799 5.306319 4.376082 2.812363 19 C 5.791620 4.944966 4.520749 3.905629 2.442099 20 C 4.865344 3.896896 3.187935 2.689686 1.467322 21 C 5.470361 4.785878 2.599132 1.467168 1.586473 22 C 6.606366 6.171991 3.887747 2.619464 2.679734 23 C 8.505353 8.404692 6.089232 4.792606 4.887778 24 C 8.791705 8.375994 6.050789 4.834704 4.713029 25 C 10.189131 9.646976 7.336455 6.189841 5.937994 26 C 11.279901 10.865252 8.500219 7.333214 7.179261 27 C 12.569538 12.058013 9.711218 8.584658 8.344795 28 C 12.872751 12.166308 9.906932 8.852478 8.463102 29 C 11.938176 11.099429 8.935707 7.939739 7.447841 30 C 10.575024 9.796149 7.606978 6.570267 6.118741 31 C 14.267812 13.502755 11.268997 10.247556 9.817100 32 H 1.080241 3.137408 4.463142 4.870756 5.412252 33 H 3.151315 1.079551 2.875800 4.062013 4.425189 34 H 5.110749 5.455523 4.160094 2.758284 2.217627 35 H 7.344722 6.893910 6.352800 5.386280 3.812873 36 H 5.942259 4.881182 2.756778 2.175345 2.211879 37 H 9.280257 9.329175 7.031024 5.733450 5.866065 38 H 11.216783 10.978734 8.584427 7.387146 7.378663 39 H 13.423801 12.994119 10.615887 9.476089 9.294657 40 H 12.359277 11.379022 9.330758 8.420097 7.826568 41 H 9.895981 8.990350 6.913059 5.949656 5.389099 42 H 4.146584 2.666704 1.086070 2.177751 2.915630 43 H 3.904368 3.175880 1.092813 2.119589 3.567144 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783807 2.389212 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741346 4.074366 3.658998 2.644537 22 C 3.098134 4.146469 4.665059 4.599583 3.857581 23 C 4.748966 5.607951 6.339989 6.639611 6.124033 24 C 4.809400 5.543623 5.970758 6.148810 5.719937 25 C 6.040924 6.588705 6.823527 7.025058 6.759299 26 C 7.158618 7.707374 8.051479 8.348643 8.088131 27 C 8.344271 8.780525 8.990119 9.289430 9.131963 28 C 8.571418 8.888112 8.870709 9.091438 9.043099 29 C 7.672991 7.947822 7.781640 7.900389 7.884196 30 C 6.366491 6.747131 6.681457 6.777184 6.654645 31 C 9.926310 10.165975 10.063012 10.287614 10.314570 32 H 5.547579 6.175100 6.865776 6.523182 5.705497 33 H 5.512948 6.113428 6.001648 4.919256 3.920771 34 H 1.082050 2.112245 3.396711 3.865777 3.430146 35 H 3.310037 2.181119 1.088788 2.160813 3.326641 36 H 3.477880 4.395206 4.393295 3.715546 2.709082 37 H 5.579839 6.384183 7.203195 7.608169 7.135636 38 H 7.262636 7.902378 8.425928 8.776069 8.434431 39 H 9.230052 9.676619 9.957036 10.306606 10.140545 40 H 8.130080 8.300097 7.946961 7.990525 8.072032 41 H 5.773670 6.113700 5.893145 5.864576 5.763505 42 H 4.309151 5.251119 5.278714 4.281632 2.975029 43 H 4.676247 5.872691 6.294018 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309444 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295446 7.319365 9.048544 9.453894 10.879171 33 H 5.003023 6.456224 8.792548 8.603243 9.779530 34 H 2.953482 3.063037 4.299731 4.663305 5.987368 35 H 4.923396 5.325321 6.754620 6.300123 6.963786 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758851 4.154231 6.485943 6.219237 7.373016 43 H 3.082913 4.120036 6.095584 6.159882 7.451856 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912834 13.227972 13.598343 12.712991 11.340649 33 H 11.050889 12.175507 12.169788 11.034512 9.786403 34 H 6.960549 8.219211 8.620576 7.867114 6.541928 35 H 8.145383 8.963214 8.751225 7.671467 6.704241 36 H 6.255147 7.325407 7.327905 6.258893 4.971219 37 H 2.922554 4.252530 5.282347 5.303577 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736073 9.783903 8.717531 7.449428 43 H 8.518499 9.747284 10.032376 9.151065 7.833120 31 32 33 34 35 31 C 0.000000 32 H 15.005804 0.000000 33 H 13.458542 4.166984 0.000000 34 H 10.006981 5.504091 6.080896 0.000000 35 H 9.853088 7.879750 6.995967 4.191210 0.000000 36 H 8.646042 6.865144 4.864168 3.963011 5.178533 37 H 6.621966 9.745318 9.770895 5.004841 7.558290 38 H 4.582937 11.781742 11.257369 6.905174 8.589623 39 H 2.675690 14.045569 13.147786 9.024568 9.917454 40 H 2.676309 13.174803 11.220730 8.448224 7.758585 41 H 4.595884 10.705696 8.914621 6.104883 5.946198 42 H 11.092768 5.195700 2.573314 4.785296 6.272441 43 H 11.397360 4.810914 3.530604 4.753899 7.327028 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591475 2.279707 0.000000 39 H 8.314144 4.705901 2.453791 0.000000 40 H 6.590731 6.321170 4.956572 4.303199 0.000000 41 H 4.194832 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491311 8.824403 10.690177 8.997786 43 H 3.227702 6.971436 8.519133 10.597559 9.609809 41 42 43 41 H 0.000000 42 H 6.657776 0.000000 43 H 7.235660 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796466016 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454984155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000025 0.000034 -0.000021 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1767 1274. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001281 -0.000000305 -0.000000131 2 9 -0.000000231 -0.000001660 0.000000039 3 9 -0.000001082 0.000001149 0.000000082 4 8 0.000001092 0.000000766 -0.000000129 5 1 0.000001234 0.000000780 -0.000000102 6 7 0.000000038 0.000002033 0.000000006 7 7 0.000000845 0.000001410 -0.000000155 8 7 0.000000293 0.000001820 -0.000000052 9 7 0.000000057 -0.000000112 0.000000018 10 7 -0.000000992 -0.000001939 0.000000149 11 6 0.000000604 0.000001562 -0.000000039 12 6 -0.000000182 0.000002134 0.000000019 13 6 0.000000158 0.000001728 0.000000020 14 6 0.000000267 0.000000704 -0.000000095 15 6 -0.000000097 0.000000288 0.000000205 16 6 -0.000000052 -0.000000494 0.000000041 17 6 -0.000000520 -0.000000970 -0.000000038 18 6 -0.000001150 -0.000000703 0.000000092 19 6 -0.000001732 -0.000000327 0.000000104 20 6 -0.000001101 0.000000530 0.000000136 21 6 0.000000108 0.000000572 -0.000000110 22 6 0.000000376 0.000000090 -0.000000035 23 6 0.000001253 -0.000000708 -0.000000104 24 6 0.000000433 -0.000000597 -0.000000028 25 6 0.000000191 -0.000000871 -0.000000034 26 6 0.000000664 -0.000001239 -0.000000049 27 6 0.000000351 -0.000001420 0.000000006 28 6 -0.000000437 -0.000001406 0.000000106 29 6 -0.000000920 -0.000001113 0.000000177 30 6 -0.000000591 -0.000000835 0.000000043 31 6 -0.000000690 -0.000001786 -0.000000065 32 1 0.000001035 0.000001444 -0.000000112 33 1 -0.000000717 0.000002376 0.000000057 34 1 0.000000593 -0.000000636 -0.000000061 35 1 -0.000001597 -0.000001372 0.000000182 36 1 -0.000000385 0.000000897 0.000000050 37 1 0.000001648 -0.000001047 -0.000000144 38 1 0.000001218 -0.000001280 -0.000000119 39 1 0.000000682 -0.000001776 -0.000000071 40 1 -0.000001444 -0.000001043 0.000000149 41 1 -0.000000904 -0.000000534 0.000000085 42 1 -0.000000309 0.000001877 -0.000000000 43 1 0.000000709 0.000002014 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000035 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 56 DE= 1.82D-12 DEPred=-7.19D-11 R=-2.53D-02 Trust test=-2.53D-02 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00180 0.00283 0.00933 0.01073 Eigenvalues --- 0.01208 0.01478 0.01563 0.01595 0.01800 Eigenvalues --- 0.01854 0.01892 0.02004 0.02078 0.02086 Eigenvalues --- 0.02104 0.02145 0.02151 0.02164 0.02188 Eigenvalues --- 0.02206 0.02212 0.02221 0.02286 0.02380 Eigenvalues --- 0.02433 0.02468 0.02545 0.02589 0.02693 Eigenvalues --- 0.02766 0.03533 0.04818 0.05311 0.05630 Eigenvalues --- 0.05829 0.06187 0.06684 0.07257 0.07646 Eigenvalues --- 0.07683 0.08358 0.09028 0.10072 0.12291 Eigenvalues --- 0.13002 0.14651 0.15729 0.15889 0.15965 Eigenvalues --- 0.15993 0.16001 0.16008 0.16030 0.16110 Eigenvalues --- 0.16620 0.17656 0.18319 0.19717 0.21169 Eigenvalues --- 0.21994 0.22390 0.22846 0.22950 0.23857 Eigenvalues --- 0.24007 0.24242 0.24537 0.24880 0.24993 Eigenvalues --- 0.25029 0.25353 0.25961 0.26987 0.27272 Eigenvalues --- 0.28545 0.29986 0.30742 0.30821 0.31989 Eigenvalues --- 0.32354 0.33212 0.34387 0.34820 0.34992 Eigenvalues --- 0.35071 0.35181 0.35204 0.35337 0.35416 Eigenvalues --- 0.35440 0.35451 0.35601 0.35711 0.35761 Eigenvalues --- 0.35980 0.35996 0.36425 0.40210 0.40411 Eigenvalues --- 0.42038 0.42558 0.44099 0.45817 0.46520 Eigenvalues --- 0.46657 0.47833 0.48555 0.48826 0.49894 Eigenvalues --- 0.50640 0.51289 0.52314 0.52860 0.53624 Eigenvalues --- 0.55094 0.56731 0.57766 0.58146 0.62993 Eigenvalues --- 0.64753 0.67037 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=-1.89712084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75138 0.24862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.113565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727182 5.241102 7.313604 2 9 0 -1.081363 8.017104 3.886854 3 9 0 3.942428 9.708336 4.066140 4 8 0 3.113876 5.632733 4.849615 5 1 0 3.282142 5.418398 3.910327 6 7 0 5.206269 7.486945 0.927412 7 7 0 4.349436 6.049175 2.434158 8 7 0 4.957296 7.084214 3.062001 9 7 0 2.067177 7.504677 8.473890 10 7 0 -0.540533 9.411097 15.373846 11 6 0 4.522851 6.339683 1.157296 12 6 0 5.457097 7.928647 2.149196 13 6 0 4.960863 7.154039 4.513258 14 6 0 3.562649 6.916488 5.054000 15 6 0 2.450262 8.030521 4.955636 16 6 0 1.092418 7.559600 4.617316 17 6 0 0.153103 8.435529 4.211263 18 6 0 0.395658 9.854110 4.353541 19 6 0 1.685366 10.264641 4.333144 20 6 0 2.693449 9.394603 4.472752 21 6 0 3.119526 7.537877 6.307036 22 6 0 2.338244 6.871705 7.369258 23 6 0 1.066899 5.465441 8.879543 24 6 0 1.345994 6.720208 9.346119 25 6 0 0.942466 7.281832 10.650007 26 6 0 0.409271 6.470515 11.659557 27 6 0 0.024116 7.012987 12.874860 28 6 0 0.174553 8.386487 13.099263 29 6 0 0.712765 9.206906 12.101805 30 6 0 1.092310 8.653144 10.889222 31 6 0 -0.220827 8.953110 14.357218 32 1 0 4.143384 5.700708 0.373308 33 1 0 5.982900 8.833434 2.414377 34 1 0 0.856111 6.508056 4.713462 35 1 0 -0.443214 10.491847 4.627482 36 1 0 3.765417 8.310139 6.711934 37 1 0 0.508835 4.673450 9.356960 38 1 0 0.301099 5.402518 11.506921 39 1 0 -0.386423 6.377583 13.651134 40 1 0 0.829933 10.270133 12.277800 41 1 0 1.509474 9.282293 10.112239 42 1 0 5.360741 8.120062 4.807276 43 1 0 5.603798 6.363920 4.908969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228453 0.000000 3 F 5.950589 5.303855 0.000000 4 O 2.854389 4.920586 4.232123 0.000000 5 H 3.745882 5.078779 4.343250 0.978016 0.000000 6 N 7.611262 6.969482 4.047652 4.816626 4.108398 7 N 5.598053 5.956228 4.027217 2.744898 1.927711 8 N 5.648613 6.165718 2.987352 2.949671 2.510128 9 N 2.566248 5.587198 5.272660 4.211309 5.162830 10 N 9.354084 11.583898 12.167560 11.763935 12.726617 11 C 6.850021 6.455343 4.488439 4.014749 3.157104 12 C 6.914208 6.765999 3.022613 4.249019 3.759436 13 C 4.685932 6.135614 2.785957 2.416375 2.488791 14 C 3.358819 4.913291 2.985718 1.375208 1.905505 15 C 3.723401 3.689830 2.415124 2.490183 2.933920 16 C 3.612247 2.338420 3.611566 2.802333 3.143162 17 C 4.722987 1.343215 4.000010 4.126662 4.357124 18 C 5.640458 2.402911 3.561379 5.045277 5.310722 19 C 5.841304 3.592407 2.339892 4.874624 5.120014 20 C 5.124029 4.060786 1.350448 3.804004 4.058705 21 C 2.868270 4.871797 3.226403 2.398683 3.203569 22 C 1.742228 5.013261 4.640094 2.912947 3.868753 23 C 1.714196 6.004411 7.031335 4.523099 5.440830 24 C 2.542474 6.113720 6.599133 4.952429 5.915338 25 C 3.988977 7.097657 7.631186 6.409298 7.373585 26 C 4.704854 8.064045 8.979235 7.375098 8.331321 27 C 6.080097 9.111234 10.010575 8.709551 9.670590 28 C 6.765940 9.304958 9.876309 9.180385 10.144122 29 C 6.299485 8.492346 8.674910 8.434116 9.383753 30 C 4.982985 7.359521 7.469341 7.048863 7.997745 31 C 8.196721 10.547281 11.126965 10.608471 11.571625 32 H 7.363218 6.708850 5.453299 4.593673 3.651293 33 H 7.417440 7.262121 2.767183 4.940260 4.603741 34 H 3.020708 2.591199 4.492902 2.425331 2.778130 35 H 6.284599 2.660849 4.490306 6.026045 6.335020 36 H 3.733014 5.617671 2.997752 3.325844 4.055210 37 H 2.445793 6.605362 8.070465 5.293640 6.157272 38 H 4.432119 8.173902 9.336197 7.230798 8.160583 39 H 6.776666 9.925327 11.031998 9.501244 10.452834 40 H 7.123162 8.895907 8.799693 9.049851 9.978340 41 H 4.920465 6.860652 6.531163 6.602167 7.519026 42 H 5.269995 6.508339 2.254664 3.352163 3.524781 43 H 4.697994 6.961976 3.828267 2.595741 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173344 6.618577 6.149645 0.000000 10 N 15.666128 14.235514 13.682911 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400706 12 C 1.323167 2.200120 1.340179 7.188398 14.596595 13 C 3.609618 2.432535 1.452941 4.917618 12.381924 14 C 4.478353 2.869642 2.437466 3.778630 11.382372 15 C 4.910971 3.726989 3.281246 3.577902 10.926571 16 C 5.526702 4.201872 4.193123 3.978233 11.036191 17 C 6.100654 5.144123 5.121243 4.764468 11.226581 18 C 6.362689 5.813254 5.490806 5.029025 11.068868 19 C 5.631284 5.336064 4.736713 4.990888 11.295144 20 C 4.745826 4.253240 3.528898 4.469132 11.370697 21 C 5.770394 4.327598 3.756790 2.409107 9.955502 22 C 7.078240 5.392278 5.045500 1.301669 8.877460 23 C 9.190063 7.256638 7.183274 2.307292 7.767111 24 C 9.293236 7.566119 7.257007 1.377055 6.865374 25 C 10.618425 8.979257 8.586953 2.459699 5.389593 26 C 11.799290 10.040439 9.745724 3.737193 4.831676 27 C 13.031533 11.342204 10.983331 4.876924 3.509229 28 C 13.201565 11.689189 11.194516 5.074809 2.595169 29 C 12.166220 10.800928 10.209796 4.230104 3.509801 30 C 10.840772 9.427494 8.869333 2.846607 4.832445 31 C 14.558939 13.095018 12.565336 6.476609 1.159956 32 H 2.151139 2.100235 3.131391 8.554786 16.146894 33 H 2.151106 3.228110 2.128626 7.335952 14.520218 34 H 5.849468 4.196322 4.458588 4.074403 11.136519 35 H 7.391658 6.893294 6.574816 5.479061 10.801011 36 H 6.017840 4.873644 4.030569 2.576292 9.735606 37 H 10.051812 8.035423 8.076330 3.350236 7.729773 38 H 11.846162 9.956015 9.789022 4.091134 5.632953 39 H 13.942812 12.180179 11.882105 5.839036 3.491947 40 H 12.479173 11.273893 10.588492 4.862947 3.493082 41 H 10.062337 8.801782 8.150147 2.480955 5.648329 42 H 3.934214 3.308020 2.069235 4.966923 12.171451 43 H 4.155961 2.792343 2.085205 5.149532 12.512064 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612657 1.517839 0.000000 15 C 4.645638 4.114309 2.695744 1.577387 0.000000 16 C 5.022729 5.027746 3.891037 2.589657 1.476471 17 C 5.728349 5.713265 4.984774 3.826577 2.448482 18 C 6.292925 5.846769 5.306316 4.376082 2.812364 19 C 5.791600 4.944942 4.520748 3.905631 2.442100 20 C 4.865337 3.896883 3.187935 2.689686 1.467322 21 C 5.470358 4.785873 2.599133 1.467168 1.586473 22 C 6.606364 6.171987 3.887748 2.619464 2.679735 23 C 8.505352 8.404689 6.089234 4.792607 4.887779 24 C 8.791704 8.375989 6.050788 4.834704 4.713032 25 C 10.189130 9.646971 7.336452 6.189840 5.938000 26 C 11.279900 10.865250 8.500222 7.333216 7.179263 27 C 12.569538 12.058009 9.711218 8.584659 8.344799 28 C 12.872750 12.166300 9.906925 8.852476 8.463110 29 C 11.938175 11.099417 8.935695 7.939736 7.447853 30 C 10.575023 9.796138 7.606966 6.570263 6.118753 31 C 14.267811 13.502746 11.268989 10.247554 9.817109 32 H 1.080241 3.137408 4.463141 4.870755 5.412247 33 H 3.151315 1.079551 2.875800 4.062008 4.425178 34 H 5.110739 5.455512 4.160092 2.758284 2.217626 35 H 7.344689 6.893879 6.352799 5.386283 3.812875 36 H 5.942257 4.881178 2.756779 2.175344 2.211878 37 H 9.280256 9.329173 7.031026 5.733451 5.866065 38 H 11.216783 10.978737 8.584437 7.387151 7.378661 39 H 13.423800 12.994118 10.615890 9.476090 9.294658 40 H 12.359276 11.379008 9.330741 8.420092 7.826583 41 H 9.895980 8.990336 6.913041 5.949650 5.389116 42 H 4.146584 2.666704 1.086070 2.177751 2.915634 43 H 3.904368 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639089 3.741352 4.074376 3.659004 2.644536 22 C 3.098140 4.146483 4.665076 4.599594 3.857581 23 C 4.748973 5.607967 6.340006 6.639622 6.124033 24 C 4.809414 5.543651 5.970789 6.148830 5.719941 25 C 6.040944 6.588743 6.823569 7.025084 6.759306 26 C 7.158628 7.707398 8.051507 8.348661 8.088134 27 C 8.344285 8.780557 8.990156 9.289452 9.131968 28 C 8.571444 8.888162 8.870764 9.091472 9.043109 29 C 7.673027 7.947886 7.781711 7.900434 7.884211 30 C 6.366526 6.747192 6.681524 6.777227 6.654659 31 C 9.926338 10.166027 10.063071 10.287650 10.314581 32 H 5.547564 6.175070 6.865745 6.523161 5.705490 33 H 5.512931 6.113401 6.001618 4.919230 3.920754 34 H 1.082050 2.112245 3.396711 3.865778 3.430147 35 H 3.310036 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395213 4.393307 3.715554 2.709080 37 H 5.579844 6.384198 7.203211 7.608178 7.135636 38 H 7.262634 7.902385 8.425940 8.776077 8.434430 39 H 9.230060 9.676642 9.957064 10.306623 10.140548 40 H 8.130123 8.300174 7.947046 7.990579 8.072051 41 H 5.773715 6.113777 5.893230 5.864630 5.763525 42 H 4.309151 5.251119 5.278717 4.281636 2.975031 43 H 4.676244 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093785 4.721075 3.028386 2.508344 1.400615 27 C 7.279655 5.973843 4.409632 3.779563 2.421903 28 C 7.451667 6.309443 5.209110 4.270228 2.794424 29 C 6.492881 5.521988 4.950449 3.765429 2.422063 30 C 5.133211 4.137152 3.768409 2.486316 1.400062 31 C 8.829851 7.727397 6.620196 5.705426 4.229637 32 H 6.295443 7.319364 9.048544 9.453894 10.879171 33 H 5.003017 6.456218 8.792544 8.603236 9.779522 34 H 2.953482 3.063040 4.299734 4.663315 5.987383 35 H 4.923409 5.325343 6.754645 6.300164 6.963843 36 H 1.085130 2.130256 4.480272 3.914131 4.953270 37 H 4.931803 3.482817 1.080098 2.211373 2.943410 38 H 6.288250 4.840323 2.737430 2.738098 2.162748 39 H 8.220324 6.865124 5.070722 4.653151 3.404464 40 H 6.953954 6.157767 5.889768 4.632822 3.404749 41 H 4.484955 3.744561 4.035316 2.679169 2.147681 42 H 2.758853 4.154232 6.485943 6.219235 7.373011 43 H 3.082917 4.120038 6.095587 6.159882 7.451852 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912834 13.227972 13.598344 12.712994 11.340652 33 H 11.050886 12.175502 12.169776 11.034495 9.786387 34 H 6.960554 8.219221 8.620597 7.867144 6.541957 35 H 8.145423 8.963264 8.751300 7.671562 6.704331 36 H 6.255150 7.325407 7.327899 6.258881 4.971206 37 H 2.922551 4.252529 5.282349 5.303582 4.304211 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736072 9.783894 8.717516 7.449413 43 H 8.518504 9.747285 10.032368 9.151048 7.833103 31 32 33 34 35 31 C 0.000000 32 H 15.005805 0.000000 33 H 13.458529 4.166984 0.000000 34 H 10.007003 5.504081 6.080884 0.000000 35 H 9.853168 7.879713 6.995936 4.191209 0.000000 36 H 8.646035 6.865142 4.864162 3.963011 5.178549 37 H 6.621969 9.745317 9.770891 5.004843 7.558313 38 H 4.582936 11.781741 11.257372 6.905168 8.589642 39 H 2.675690 14.045568 13.147783 9.024572 9.917494 40 H 2.676309 13.174806 11.220708 8.448261 7.758700 41 H 4.595884 10.705700 8.914601 6.104922 5.946307 42 H 11.092758 5.195700 2.573314 4.785296 6.272447 43 H 11.397349 4.810913 3.530609 4.753897 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591484 2.279699 0.000000 39 H 8.314147 4.705899 2.453790 0.000000 40 H 6.590713 6.321176 4.956572 4.303199 0.000000 41 H 4.194811 4.776312 4.296273 4.955355 2.475329 42 H 2.491769 7.491312 8.824414 10.690181 8.997764 43 H 3.227707 6.971439 8.519149 10.597565 9.609784 41 42 43 41 H 0.000000 42 H 6.657754 0.000000 43 H 7.235635 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258669 0.0643698 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8792830725 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8451348937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000010 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3448 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001299 -0.000000310 -0.000000106 2 9 -0.000000166 -0.000001645 0.000000086 3 9 -0.000001274 0.000001101 0.000000066 4 8 0.000001134 0.000000703 -0.000000120 5 1 0.000001224 0.000000809 -0.000000074 6 7 0.000000058 0.000002013 -0.000000014 7 7 0.000000792 0.000001460 -0.000000168 8 7 0.000000278 0.000001775 -0.000000047 9 7 -0.000000041 -0.000000107 0.000000047 10 7 -0.000000974 -0.000002007 -0.000000038 11 6 0.000000621 0.000001576 0.000000026 12 6 -0.000000150 0.000002089 -0.000000012 13 6 0.000000184 0.000001750 -0.000000007 14 6 0.000000108 0.000000570 -0.000000133 15 6 0.000000017 0.000000569 -0.000000032 16 6 -0.000000108 -0.000000442 -0.000000037 17 6 -0.000000641 -0.000001125 0.000000029 18 6 -0.000001163 -0.000000759 0.000000208 19 6 -0.000001385 -0.000000280 0.000000161 20 6 -0.000001151 0.000000548 0.000000002 21 6 0.000000115 0.000000527 0.000000097 22 6 0.000000445 0.000000032 -0.000000083 23 6 0.000001313 -0.000000617 -0.000000135 24 6 0.000000425 -0.000000634 0.000000039 25 6 0.000000213 -0.000000810 -0.000000007 26 6 0.000000773 -0.000001179 -0.000000187 27 6 0.000000374 -0.000001663 0.000000008 28 6 -0.000000381 -0.000001609 -0.000000171 29 6 -0.000000861 -0.000000925 -0.000000116 30 6 -0.000000634 -0.000001002 -0.000000021 31 6 -0.000000885 -0.000001477 0.000000654 32 1 0.000001023 0.000001456 -0.000000121 33 1 -0.000000688 0.000002384 0.000000078 34 1 0.000000598 -0.000000693 -0.000000072 35 1 -0.000001667 -0.000001315 0.000000207 36 1 -0.000000375 0.000000913 0.000000056 37 1 0.000001632 -0.000001047 -0.000000154 38 1 0.000001319 -0.000001299 -0.000000064 39 1 0.000000759 -0.000001783 0.000000013 40 1 -0.000001572 -0.000000979 0.000000151 41 1 -0.000001008 -0.000000515 0.000000077 42 1 -0.000000298 0.000001928 0.000000016 43 1 0.000000717 0.000002020 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000109 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 57 DE= -1.91D-11 DEPred=-1.11D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00233 0.00306 0.00855 0.01073 Eigenvalues --- 0.01206 0.01416 0.01532 0.01593 0.01800 Eigenvalues --- 0.01857 0.01892 0.01960 0.02068 0.02084 Eigenvalues --- 0.02098 0.02115 0.02151 0.02160 0.02188 Eigenvalues --- 0.02205 0.02212 0.02223 0.02287 0.02372 Eigenvalues --- 0.02441 0.02473 0.02547 0.02583 0.02686 Eigenvalues --- 0.02738 0.03513 0.04606 0.05308 0.05611 Eigenvalues --- 0.05793 0.06151 0.06622 0.07158 0.07569 Eigenvalues --- 0.07589 0.08330 0.09024 0.10039 0.12257 Eigenvalues --- 0.12978 0.14453 0.15690 0.15886 0.15961 Eigenvalues --- 0.15985 0.16001 0.16008 0.16029 0.16104 Eigenvalues --- 0.16593 0.17614 0.18311 0.19698 0.21148 Eigenvalues --- 0.21979 0.22279 0.22821 0.22957 0.23846 Eigenvalues --- 0.23986 0.24239 0.24451 0.24878 0.24984 Eigenvalues --- 0.25021 0.25337 0.25959 0.26980 0.27163 Eigenvalues --- 0.28474 0.29785 0.30529 0.30808 0.31970 Eigenvalues --- 0.32268 0.33200 0.34363 0.34800 0.34987 Eigenvalues --- 0.35055 0.35182 0.35202 0.35336 0.35410 Eigenvalues --- 0.35433 0.35445 0.35589 0.35698 0.35758 Eigenvalues --- 0.35979 0.35993 0.36393 0.40176 0.40455 Eigenvalues --- 0.42033 0.42556 0.43840 0.45816 0.46398 Eigenvalues --- 0.46649 0.47830 0.48546 0.48587 0.49815 Eigenvalues --- 0.50464 0.51261 0.52247 0.52775 0.53581 Eigenvalues --- 0.54976 0.56723 0.57696 0.58103 0.63062 Eigenvalues --- 0.64816 0.67012 1.28290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.42989824D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12306 0.87694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 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0.00000 0.00899 D92 -3.12039 0.00000 0.00000 -0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 -0.00000 0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 -0.00000 0.00000 0.00000 -3.14141 D108 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.040041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727199 5.241095 7.313609 2 9 0 -1.081365 8.017128 3.886890 3 9 0 3.942435 9.708331 4.066131 4 8 0 3.113872 5.632732 4.849609 5 1 0 3.282132 5.418399 3.910319 6 7 0 5.206267 7.486939 0.927404 7 7 0 4.349423 6.049175 2.434149 8 7 0 4.957293 7.084208 3.061993 9 7 0 2.067183 7.504673 8.473889 10 7 0 -0.540565 9.411104 15.373828 11 6 0 4.522839 6.339684 1.157287 12 6 0 5.457101 7.928637 2.149189 13 6 0 4.960864 7.154031 4.513250 14 6 0 3.562650 6.916484 5.053997 15 6 0 2.450269 8.030522 4.955642 16 6 0 1.092420 7.559610 4.617329 17 6 0 0.153106 8.435545 4.211290 18 6 0 0.395670 9.854125 4.353574 19 6 0 1.685379 10.264648 4.333165 20 6 0 2.693459 9.394604 4.472759 21 6 0 3.119537 7.537870 6.307037 22 6 0 2.338255 6.871699 7.369260 23 6 0 1.066913 5.465434 8.879546 24 6 0 1.346002 6.720204 9.346119 25 6 0 0.942467 7.281831 10.650003 26 6 0 0.409295 6.470511 11.659562 27 6 0 0.024131 7.012985 12.874862 28 6 0 0.174538 8.386490 13.099252 29 6 0 0.712727 9.206912 12.101785 30 6 0 1.092281 8.653148 10.889206 31 6 0 -0.220851 8.953115 14.357203 32 1 0 4.143365 5.700713 0.373299 33 1 0 5.982913 8.833419 2.414370 34 1 0 0.856109 6.508065 4.713472 35 1 0 -0.443196 10.491864 4.627528 36 1 0 3.765435 8.310127 6.711935 37 1 0 0.508849 4.673444 9.356964 38 1 0 0.301147 5.402509 11.506936 39 1 0 -0.386391 6.377578 13.651143 40 1 0 0.829872 10.270144 12.277770 41 1 0 1.509428 9.282300 10.112216 42 1 0 5.360746 8.120051 4.807268 43 1 0 5.603798 6.363909 4.908958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228460 0.000000 3 F 5.950595 5.303853 0.000000 4 O 2.854388 4.920588 4.232123 0.000000 5 H 3.745882 5.078784 4.343247 0.978016 0.000000 6 N 7.611264 6.969504 4.047649 4.816627 4.108399 7 N 5.598051 5.956237 4.027211 2.744897 1.927710 8 N 5.648612 6.165727 2.987349 2.949671 2.510128 9 N 2.566248 5.587175 5.272666 4.211309 5.162830 10 N 9.354083 11.583841 12.167565 11.763936 12.726616 11 C 6.850022 6.455359 4.488433 4.014750 3.157104 12 C 6.914209 6.766016 3.022613 4.249020 3.759437 13 C 4.685928 6.135617 2.785958 2.416375 2.488792 14 C 3.358818 4.913292 2.985720 1.375208 1.905505 15 C 3.723405 3.689831 2.415125 2.490183 2.933920 16 C 3.612254 2.338420 3.611565 2.802334 3.143165 17 C 4.722994 1.343215 4.000009 4.126664 4.357128 18 C 5.640463 2.402911 3.561379 5.045278 5.310726 19 C 5.841308 3.592406 2.339892 4.874623 5.120014 20 C 5.124034 4.060786 1.350448 3.804004 4.058705 21 C 2.868270 4.871794 3.226409 2.398683 3.203569 22 C 1.742228 5.013253 4.640100 2.912947 3.868754 23 C 1.714196 6.004403 7.031341 4.523099 5.440829 24 C 2.542474 6.113698 6.599139 4.952430 5.915337 25 C 3.988977 7.097623 7.631191 6.409298 7.373585 26 C 4.704854 8.064026 8.979240 7.375098 8.331320 27 C 6.080097 9.111205 10.010581 8.709551 9.670589 28 C 6.765940 9.304909 9.876315 9.180385 10.144121 29 C 6.299484 8.492282 8.674916 8.434116 9.383751 30 C 4.982984 7.359462 7.469346 7.048863 7.997744 31 C 8.196720 10.547228 11.126970 10.608471 11.571625 32 H 7.363220 6.708868 5.453291 4.593673 3.651292 33 H 7.417441 7.262140 2.767189 4.940262 4.603743 34 H 3.020715 2.591200 4.492900 2.425332 2.778131 35 H 6.284602 2.660850 4.490306 6.026045 6.335023 36 H 3.733012 5.617668 2.997762 3.325844 4.055210 37 H 2.445793 6.605355 8.070471 5.293639 6.157271 38 H 4.432119 8.173902 9.336202 7.230797 8.160583 39 H 6.776666 9.925308 11.032003 9.501244 10.452834 40 H 7.123161 8.895829 8.799698 9.049852 9.978339 41 H 4.920464 6.860579 6.531169 6.602167 7.519024 42 H 5.269991 6.508340 2.254667 3.352163 3.524781 43 H 4.697986 6.961980 3.828269 2.595742 2.698407 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173347 6.618576 6.149646 0.000000 10 N 15.666131 14.235514 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188402 14.596602 13 C 3.609618 2.432535 1.452941 4.917621 12.381933 14 C 4.478355 2.869641 2.437466 3.778631 11.382374 15 C 4.910978 3.726989 3.281248 3.577896 10.926560 16 C 5.526714 4.201875 4.193128 3.978220 11.036165 17 C 6.100672 5.144130 5.121251 4.764449 11.226538 18 C 6.362708 5.813261 5.490813 5.029004 11.068822 19 C 5.631298 5.336066 4.736718 4.990875 11.295115 20 C 4.745833 4.253239 3.528900 4.469128 11.370686 21 C 5.770398 4.327597 3.756790 2.409107 9.955504 22 C 7.078243 5.392278 5.045500 1.301669 8.877460 23 C 9.190065 7.256636 7.183273 2.307292 7.767110 24 C 9.293239 7.566118 7.257008 1.377055 6.865374 25 C 10.618427 8.979257 8.586955 2.459699 5.389593 26 C 11.799292 10.040437 9.745723 3.737192 4.831676 27 C 13.031536 11.342203 10.983331 4.876923 3.509229 28 C 13.201567 11.689189 11.194520 5.074809 2.595169 29 C 12.166224 10.800928 10.209802 4.230106 3.509801 30 C 10.840776 9.427494 8.869338 2.846609 4.832445 31 C 14.558942 13.095018 12.565340 6.476609 1.159956 32 H 2.151139 2.100235 3.131391 8.554786 16.146891 33 H 2.151106 3.228110 2.128626 7.335957 14.520228 34 H 5.849477 4.196324 4.458591 4.074391 11.136495 35 H 7.391679 6.893301 6.574824 5.479034 10.800949 36 H 6.017843 4.873643 4.030569 2.576295 9.735614 37 H 10.051814 8.035422 8.076329 3.350236 7.729770 38 H 11.846162 9.956012 9.789019 4.091131 5.632954 39 H 13.942813 12.180178 11.882104 5.839035 3.491947 40 H 12.479177 11.273894 10.588501 4.862949 3.493082 41 H 10.062341 8.801782 8.150155 2.480959 5.648330 42 H 3.934214 3.308020 2.069235 4.966926 12.171462 43 H 4.155959 2.792345 2.085205 5.149536 12.512078 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612659 1.517839 0.000000 15 C 4.645641 4.114316 2.695743 1.577386 0.000000 16 C 5.022737 5.027756 3.891038 2.589657 1.476471 17 C 5.728363 5.713281 4.984777 3.826578 2.448482 18 C 6.292938 5.846786 5.306317 4.376082 2.812364 19 C 5.791608 4.944955 4.520748 3.905630 2.442099 20 C 4.865339 3.896890 3.187935 2.689686 1.467323 21 C 5.470360 4.785876 2.599132 1.467168 1.586473 22 C 6.606365 6.171990 3.887747 2.619464 2.679733 23 C 8.505353 8.404691 6.089233 4.792607 4.887779 24 C 8.791704 8.375992 6.050789 4.834704 4.713028 25 C 10.189130 9.646975 7.336456 6.189841 5.937993 26 C 11.279900 10.865251 8.500221 7.333215 7.179259 27 C 12.569538 12.058012 9.711219 8.584659 8.344794 28 C 12.872749 12.166306 9.906932 8.852478 8.463100 29 C 11.938174 11.099425 8.935706 7.939738 7.447840 30 C 10.575022 9.796146 7.606977 6.570266 6.118740 31 C 14.267810 13.502752 11.268997 10.247556 9.817099 32 H 1.080241 3.137408 4.463142 4.870756 5.412250 33 H 3.151316 1.079551 2.875800 4.062012 4.425186 34 H 5.110745 5.455520 4.160092 2.758283 2.217627 35 H 7.344704 6.893896 6.352799 5.386281 3.812873 36 H 5.942258 4.881180 2.756778 2.175344 2.211878 37 H 9.280257 9.329174 7.031024 5.733450 5.866065 38 H 11.216783 10.978735 8.584430 7.387148 7.378662 39 H 13.423800 12.994119 10.615889 9.476089 9.294655 40 H 12.359274 11.379018 9.330757 8.420096 7.826567 41 H 9.895978 8.990346 6.913057 5.949654 5.389099 42 H 4.146584 2.666704 1.086070 2.177751 2.915632 43 H 3.904368 3.175881 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783807 2.389212 1.353624 0.000000 20 C 2.439555 2.727922 2.346317 1.338913 0.000000 21 C 2.639088 3.741349 4.074372 3.659002 2.644537 22 C 3.098135 4.146476 4.665068 4.599589 3.857581 23 C 4.748970 5.607960 6.340000 6.639618 6.124035 24 C 4.809403 5.543633 5.970771 6.148818 5.719938 25 C 6.040927 6.588716 6.823541 7.025067 6.759300 26 C 7.158620 7.707383 8.051491 8.348651 8.088131 27 C 8.344273 8.780535 8.990132 9.289437 9.131963 28 C 8.571421 8.888124 8.870724 9.091447 9.043099 29 C 7.672995 7.947836 7.781657 7.900400 7.884197 30 C 6.366495 6.747145 6.681474 6.777195 6.654646 31 C 9.926313 10.165987 10.063028 10.287623 10.314570 32 H 5.547572 6.175083 6.865758 6.523169 5.705491 33 H 5.512942 6.113418 6.001636 4.919246 3.920765 34 H 1.082050 2.112245 3.396711 3.865777 3.430146 35 H 3.310036 2.181118 1.088787 2.160813 3.326641 36 H 3.477881 4.395211 4.393303 3.715552 2.709083 37 H 5.579843 6.384193 7.203206 7.608176 7.135638 38 H 7.262636 7.902385 8.425937 8.776075 8.434431 39 H 9.230053 9.676627 9.957048 10.306613 10.140545 40 H 8.130085 8.300113 7.946980 7.990537 8.072033 41 H 5.773676 6.113717 5.893166 5.864588 5.763507 42 H 4.309151 5.251119 5.278716 4.281634 2.975030 43 H 4.676246 5.872688 6.294018 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721074 3.028387 2.508344 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768408 2.486316 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295444 7.319365 9.048544 9.453893 10.879170 33 H 5.003021 6.456222 8.792547 8.603241 9.779528 34 H 2.953481 3.063036 4.299731 4.663305 5.987368 35 H 4.923403 5.325332 6.754634 6.300139 6.963806 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840320 2.737432 2.738097 2.162748 39 H 8.220322 6.865123 5.070723 4.653151 3.404464 40 H 6.953958 6.157769 5.889766 4.632822 3.404749 41 H 4.484960 3.744563 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219237 7.373016 43 H 3.082915 4.120037 6.095585 6.159884 7.451858 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912834 13.227971 13.598341 12.712989 11.340647 33 H 11.050888 12.175506 12.169785 11.034508 9.786399 34 H 6.960547 8.219210 8.620576 7.867115 6.541929 35 H 8.145400 8.963231 8.751247 7.671492 6.704265 36 H 6.255148 7.325408 7.327905 6.258892 4.971218 37 H 2.922553 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736074 9.783903 8.717530 7.449427 43 H 8.518503 9.747287 10.032379 9.151066 7.833120 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458539 4.166984 0.000000 34 H 10.006980 5.504087 6.080893 0.000000 35 H 9.853110 7.879729 6.995955 4.191209 0.000000 36 H 8.646042 6.865142 4.864165 3.963011 5.178543 37 H 6.621966 9.745318 9.770894 5.004842 7.558305 38 H 4.582936 11.781742 11.257369 6.905171 8.589636 39 H 2.675690 14.045568 13.147785 9.024566 9.917470 40 H 2.676309 13.174800 11.220724 8.448226 7.758613 41 H 4.595884 10.705694 8.914616 6.104886 5.946225 42 H 11.092768 5.195700 2.573314 4.785296 6.272444 43 H 11.397362 4.810914 3.530605 4.753898 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591477 2.279705 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590729 6.321171 4.956572 4.303199 0.000000 41 H 4.194830 4.776307 4.296273 4.955355 2.475330 42 H 2.491767 7.491311 8.824406 10.690179 8.997784 43 H 3.227704 6.971437 8.519138 10.597563 9.609809 41 42 43 41 H 0.000000 42 H 6.657773 0.000000 43 H 7.235659 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643699 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796100686 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454618825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000004 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3003. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3269 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2461 1705. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001287 -0.000000281 -0.000000141 2 9 -0.000000286 -0.000001691 0.000000006 3 9 -0.000001119 0.000001183 0.000000104 4 8 0.000001117 0.000000689 -0.000000094 5 1 0.000001227 0.000000773 -0.000000125 6 7 0.000000029 0.000002042 -0.000000020 7 7 0.000000881 0.000001433 -0.000000122 8 7 0.000000302 0.000001811 -0.000000029 9 7 0.000000025 -0.000000162 -0.000000059 10 7 -0.000000972 -0.000001970 0.000000075 11 6 0.000000627 0.000001566 -0.000000042 12 6 -0.000000224 0.000002086 0.000000032 13 6 0.000000210 0.000001701 -0.000000054 14 6 0.000000253 0.000000766 -0.000000031 15 6 -0.000000302 0.000000350 -0.000000119 16 6 0.000000030 -0.000000460 0.000000057 17 6 -0.000000432 -0.000000953 0.000000119 18 6 -0.000001301 -0.000000983 0.000000189 19 6 -0.000001481 0.000000067 0.000000072 20 6 -0.000001112 0.000000266 0.000000152 21 6 0.000000083 0.000000470 0.000000095 22 6 0.000000422 0.000000108 -0.000000000 23 6 0.000001247 -0.000000720 -0.000000153 24 6 0.000000511 -0.000000531 -0.000000043 25 6 0.000000177 -0.000000851 0.000000010 26 6 0.000000639 -0.000001209 -0.000000101 27 6 0.000000336 -0.000001454 -0.000000002 28 6 -0.000000408 -0.000001491 -0.000000001 29 6 -0.000000880 -0.000001079 0.000000122 30 6 -0.000000559 -0.000000871 0.000000043 31 6 -0.000000758 -0.000001678 0.000000187 32 1 0.000001032 0.000001450 -0.000000123 33 1 -0.000000724 0.000002384 0.000000059 34 1 0.000000602 -0.000000593 -0.000000051 35 1 -0.000001634 -0.000001314 0.000000106 36 1 -0.000000406 0.000000923 0.000000014 37 1 0.000001630 -0.000001069 -0.000000140 38 1 0.000001240 -0.000001294 -0.000000109 39 1 0.000000702 -0.000001779 -0.000000046 40 1 -0.000001475 -0.000001028 0.000000151 41 1 -0.000000929 -0.000000531 0.000000078 42 1 -0.000000306 0.000001911 0.000000018 43 1 0.000000698 0.000002018 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000028 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 58 DE= -5.91D-12 DEPred=-6.04D-11 R= 9.79D-02 Trust test= 9.79D-02 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00172 0.00294 0.00962 0.01071 Eigenvalues --- 0.01205 0.01477 0.01565 0.01592 0.01802 Eigenvalues --- 0.01856 0.01895 0.02008 0.02076 0.02087 Eigenvalues --- 0.02104 0.02150 0.02152 0.02174 0.02191 Eigenvalues --- 0.02206 0.02212 0.02222 0.02286 0.02385 Eigenvalues --- 0.02438 0.02468 0.02547 0.02592 0.02699 Eigenvalues --- 0.02772 0.03533 0.04852 0.05321 0.05621 Eigenvalues --- 0.05839 0.06220 0.06668 0.07276 0.07653 Eigenvalues --- 0.07728 0.08343 0.08987 0.09985 0.12271 Eigenvalues --- 0.12980 0.14611 0.15674 0.15888 0.15965 Eigenvalues --- 0.15993 0.16001 0.16008 0.16031 0.16108 Eigenvalues --- 0.16610 0.17676 0.18335 0.19736 0.21207 Eigenvalues --- 0.21977 0.22301 0.22828 0.22950 0.23858 Eigenvalues --- 0.24003 0.24237 0.24536 0.24878 0.24995 Eigenvalues --- 0.25033 0.25358 0.25965 0.27053 0.27229 Eigenvalues --- 0.28529 0.30011 0.30701 0.30758 0.31928 Eigenvalues --- 0.32398 0.33201 0.34393 0.34798 0.34987 Eigenvalues --- 0.35064 0.35185 0.35208 0.35337 0.35409 Eigenvalues --- 0.35435 0.35448 0.35597 0.35702 0.35763 Eigenvalues --- 0.35980 0.35994 0.36378 0.40292 0.40354 Eigenvalues --- 0.42037 0.42555 0.43922 0.45818 0.46502 Eigenvalues --- 0.46658 0.47835 0.48591 0.48841 0.49916 Eigenvalues --- 0.50580 0.51223 0.52293 0.52845 0.53603 Eigenvalues --- 0.55018 0.56734 0.57742 0.58132 0.63127 Eigenvalues --- 0.64848 0.66936 1.28305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.32595120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91215 0.08785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 -0.00161 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.097727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727200 5.241094 7.313610 2 9 0 -1.081358 8.017126 3.886878 3 9 0 3.942443 9.708332 4.066151 4 8 0 3.113872 5.632731 4.849611 5 1 0 3.282135 5.418397 3.910322 6 7 0 5.206251 7.486946 0.927405 7 7 0 4.349426 6.049172 2.434151 8 7 0 4.957291 7.084208 3.061994 9 7 0 2.067184 7.504673 8.473891 10 7 0 -0.540564 9.411103 15.373830 11 6 0 4.522834 6.339685 1.157288 12 6 0 5.457087 7.928643 2.149189 13 6 0 4.960865 7.154029 4.513251 14 6 0 3.562652 6.916482 5.053999 15 6 0 2.450270 8.030523 4.955644 16 6 0 1.092423 7.559610 4.617330 17 6 0 0.153111 8.435545 4.211281 18 6 0 0.395675 9.854124 4.353558 19 6 0 1.685385 10.264649 4.333157 20 6 0 2.693462 9.394604 4.472763 21 6 0 3.119539 7.537869 6.307039 22 6 0 2.338256 6.871698 7.369261 23 6 0 1.066912 5.465434 8.879547 24 6 0 1.346002 6.720204 9.346120 25 6 0 0.942467 7.281831 10.650004 26 6 0 0.409294 6.470510 11.659563 27 6 0 0.024131 7.012985 12.874863 28 6 0 0.174538 8.386489 13.099254 29 6 0 0.712728 9.206912 12.101787 30 6 0 1.092281 8.653148 10.889207 31 6 0 -0.220850 8.953114 14.357205 32 1 0 4.143361 5.700713 0.373301 33 1 0 5.982893 8.833429 2.414370 34 1 0 0.856110 6.508067 4.713478 35 1 0 -0.443194 10.491865 4.627499 36 1 0 3.765437 8.310126 6.711937 37 1 0 0.508849 4.673444 9.356965 38 1 0 0.301146 5.402509 11.506937 39 1 0 -0.386391 6.377577 13.651144 40 1 0 0.829873 10.270143 12.277772 41 1 0 1.509429 9.282299 10.112217 42 1 0 5.360750 8.120048 4.807270 43 1 0 5.603798 6.363905 4.908956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228465 0.000000 3 F 5.950590 5.303857 0.000000 4 O 2.854388 4.920585 4.232123 0.000000 5 H 3.745882 5.078781 4.343252 0.978016 0.000000 6 N 7.611260 6.969477 4.047653 4.816624 4.108396 7 N 5.598052 5.956230 4.027222 2.744898 1.927711 8 N 5.648611 6.165716 2.987353 2.949670 2.510127 9 N 2.566248 5.587183 5.272654 4.211309 5.162830 10 N 9.354083 11.583855 12.167551 11.763936 12.726616 11 C 6.850020 6.455342 4.488443 4.014748 3.157103 12 C 6.914205 6.765993 3.022612 4.249017 3.759434 13 C 4.685928 6.135613 2.785956 2.416375 2.488790 14 C 3.358817 4.913290 2.985718 1.375207 1.905505 15 C 3.723406 3.689830 2.415123 2.490184 2.933922 16 C 3.612255 2.338420 3.611567 2.802333 3.143166 17 C 4.722998 1.343215 4.000011 4.126661 4.357126 18 C 5.640471 2.402910 3.561379 5.045277 5.310723 19 C 5.841315 3.592408 2.339892 4.874625 5.120016 20 C 5.124034 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871797 3.226401 2.398683 3.203569 22 C 1.742228 5.013258 4.640092 2.912947 3.868754 23 C 1.714196 6.004411 7.031333 4.523098 5.440829 24 C 2.542474 6.113707 6.599128 4.952429 5.915337 25 C 3.988977 7.097634 7.631179 6.409297 7.373585 26 C 4.704854 8.064037 8.979229 7.375098 8.331320 27 C 6.080097 9.111217 10.010569 8.709551 9.670590 28 C 6.765940 9.304922 9.876301 9.180385 10.144122 29 C 6.299484 8.492294 8.674902 8.434116 9.383752 30 C 4.982984 7.359473 7.469333 7.048863 7.997744 31 C 8.196720 10.547241 11.126957 10.608471 11.571625 32 H 7.363218 6.708851 5.453304 4.593672 3.651291 33 H 7.417436 7.262112 2.767177 4.940258 4.603739 34 H 3.020713 2.591199 4.492904 2.425331 2.778135 35 H 6.284616 2.660847 4.490306 6.026046 6.335022 36 H 3.733012 5.617671 2.997749 3.325844 4.055210 37 H 2.445793 6.605363 8.070464 5.293639 6.157271 38 H 4.432119 8.173912 9.336191 7.230797 8.160583 39 H 6.776666 9.925321 11.031991 9.501243 10.452834 40 H 7.123162 8.895841 8.799684 9.049851 9.978339 41 H 4.920464 6.860589 6.531155 6.602167 7.519025 42 H 5.269991 6.508338 2.254661 3.352163 3.524780 43 H 4.697987 6.961976 3.828265 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173341 6.618578 6.149645 0.000000 10 N 15.666125 14.235515 13.682915 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400703 12 C 1.323167 2.200120 1.340179 7.188396 14.596597 13 C 3.609618 2.432535 1.452941 4.917622 12.381934 14 C 4.478352 2.869643 2.437465 3.778630 11.382373 15 C 4.910969 3.726993 3.281246 3.577895 10.926559 16 C 5.526700 4.201876 4.193123 3.978220 11.036166 17 C 6.100648 5.144125 5.121242 4.764455 11.226549 18 C 6.362681 5.813255 5.490803 5.029016 11.068839 19 C 5.631277 5.336065 4.736711 4.990883 11.295125 20 C 4.745822 4.253243 3.528898 4.469126 11.370684 21 C 5.770393 4.327598 3.756789 2.409107 9.955504 22 C 7.078238 5.392279 5.045499 1.301669 8.877460 23 C 9.190060 7.256637 7.183273 2.307292 7.767110 24 C 9.293233 7.566119 7.257007 1.377055 6.865374 25 C 10.618422 8.979258 8.586954 2.459699 5.389593 26 C 11.799287 10.040438 9.745722 3.737192 4.831676 27 C 13.031530 11.342204 10.983331 4.876923 3.509229 28 C 13.201561 11.689190 11.194519 5.074810 2.595169 29 C 12.166217 10.800930 10.209801 4.230106 3.509801 30 C 10.840769 9.427495 8.869337 2.846609 4.832445 31 C 14.558936 13.095019 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146889 33 H 2.151106 3.228110 2.128626 7.335950 14.520220 34 H 5.849468 4.196328 4.458590 4.074387 11.136491 35 H 7.391648 6.893294 6.574813 5.479055 10.800979 36 H 6.017839 4.873645 4.030568 2.576295 9.735614 37 H 10.051809 8.035422 8.076329 3.350236 7.729770 38 H 11.846157 9.956013 9.789018 4.091131 5.632954 39 H 13.942808 12.180179 11.882103 5.839035 3.491947 40 H 12.479171 11.273896 10.588500 4.862949 3.493083 41 H 10.062334 8.801784 8.150154 2.480959 5.648330 42 H 3.934215 3.308021 2.069235 4.966927 12.171463 43 H 4.155961 2.792341 2.085205 5.149539 12.512082 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612655 1.517840 0.000000 15 C 4.645639 4.114306 2.695744 1.577388 0.000000 16 C 5.022730 5.027742 3.891037 2.589657 1.476470 17 C 5.728348 5.713259 4.984773 3.826577 2.448481 18 C 6.292922 5.846761 5.306315 4.376083 2.812364 19 C 5.791598 4.944935 4.520748 3.905633 2.442102 20 C 4.865337 3.896878 3.187935 2.689687 1.467322 21 C 5.470358 4.785870 2.599133 1.467167 1.586473 22 C 6.606363 6.171985 3.887748 2.619464 2.679733 23 C 8.505350 8.404686 6.089233 4.792606 4.887778 24 C 8.791702 8.375987 6.050790 4.834704 4.713027 25 C 10.189128 9.646970 7.336457 6.189840 5.937992 26 C 11.279898 10.865246 8.500222 7.333214 7.179259 27 C 12.569535 12.058007 9.711220 8.584658 8.344793 28 C 12.872747 12.166300 9.906933 8.852477 8.463099 29 C 11.938171 11.099419 8.935707 7.939738 7.447838 30 C 10.575020 9.796140 7.606978 6.570265 6.118739 31 C 14.267808 13.502747 11.268998 10.247555 9.817098 32 H 1.080241 3.137408 4.463141 4.870755 5.412249 33 H 3.151316 1.079551 2.875801 4.062006 4.425172 34 H 5.110743 5.455511 4.160092 2.758283 2.217626 35 H 7.344685 6.893870 6.352799 5.386285 3.812876 36 H 5.942256 4.881176 2.756779 2.175344 2.211878 37 H 9.280255 9.329170 7.031025 5.733450 5.866065 38 H 11.216781 10.978731 8.584430 7.387147 7.378661 39 H 13.423798 12.994115 10.615890 9.476089 9.294654 40 H 12.359272 11.379012 9.330758 8.420095 7.826566 41 H 9.895976 8.990340 6.913058 5.949654 5.389098 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175885 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741352 4.074378 3.659008 2.644537 22 C 3.098136 4.146482 4.665077 4.599596 3.857581 23 C 4.748970 5.607967 6.340010 6.639626 6.124034 24 C 4.809403 5.543641 5.970783 6.148827 5.719937 25 C 6.040928 6.588725 6.823555 7.025076 6.759298 26 C 7.158621 7.707392 8.051505 8.348660 8.088130 27 C 8.344273 8.780544 8.990147 9.289447 9.131962 28 C 8.571422 8.888134 8.870741 9.091457 9.043098 29 C 7.672996 7.947846 7.781674 7.900410 7.884196 30 C 6.366496 6.747154 6.681490 6.777204 6.654645 31 C 9.926314 10.165997 10.063045 10.287633 10.314569 32 H 5.547567 6.175070 6.865743 6.523161 5.705491 33 H 5.512925 6.113392 6.001606 4.919218 3.920746 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395214 4.393310 3.715558 2.709082 37 H 5.579843 6.384200 7.203216 7.608184 7.135637 38 H 7.262637 7.902393 8.425950 8.776084 8.434430 39 H 9.230054 9.676637 9.957063 10.306622 10.140544 40 H 8.130085 8.300122 7.946997 7.990546 8.072032 41 H 5.773676 6.113725 5.893181 5.864598 5.763505 42 H 4.309150 5.251118 5.278716 4.281636 2.975031 43 H 4.676244 5.872685 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508344 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768408 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295443 7.319363 9.048542 9.453892 10.879168 33 H 5.003014 6.456215 8.792540 8.603234 9.779521 34 H 2.953479 3.063033 4.299727 4.663300 5.987363 35 H 4.923415 5.325348 6.754654 6.300162 6.963831 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840320 2.737432 2.738097 2.162748 39 H 8.220322 6.865123 5.070723 4.653151 3.404464 40 H 6.953958 6.157769 5.889766 4.632822 3.404749 41 H 4.484960 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485943 6.219238 7.373017 43 H 3.082917 4.120040 6.095587 6.159887 7.451861 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912832 13.227969 13.598339 12.712988 11.340646 33 H 11.050882 12.175499 12.169777 11.034499 9.786391 34 H 6.960543 8.219206 8.620571 7.867111 6.541925 35 H 8.145425 8.963259 8.751276 7.671521 6.704293 36 H 6.255149 7.325408 7.327906 6.258893 4.971218 37 H 2.922553 4.252530 5.282347 5.303578 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736075 9.783904 8.717531 7.449428 43 H 8.518506 9.747291 10.032382 9.151070 7.833124 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006977 5.504087 6.080880 0.000000 35 H 9.853140 7.879710 6.995923 4.191209 0.000000 36 H 8.646042 6.865142 4.864159 3.963008 5.178556 37 H 6.621967 9.745316 9.770888 5.004838 7.558324 38 H 4.582937 11.781740 11.257364 6.905167 8.589660 39 H 2.675690 14.045566 13.147778 9.024562 9.917498 40 H 2.676309 13.174799 11.220715 8.448222 7.758642 41 H 4.595884 10.705692 8.914607 6.104881 5.946252 42 H 11.092769 5.195701 2.573314 4.785296 6.272447 43 H 11.397366 4.810912 3.530612 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591477 2.279705 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590730 6.321172 4.956572 4.303199 0.000000 41 H 4.194830 4.776307 4.296273 4.955355 2.475330 42 H 2.491768 7.491311 8.824406 10.690180 8.997785 43 H 3.227707 6.971438 8.519141 10.597567 9.609813 41 42 43 41 H 0.000000 42 H 6.657775 0.000000 43 H 7.235663 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643699 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797623162 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456141254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2496 1744. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001281 -0.000000294 -0.000000087 2 9 -0.000000177 -0.000001641 0.000000079 3 9 -0.000001239 0.000001107 0.000000033 4 8 0.000001097 0.000000642 -0.000000122 5 1 0.000001206 0.000000808 -0.000000093 6 7 0.000000092 0.000001979 -0.000000017 7 7 0.000000740 0.000001478 -0.000000136 8 7 0.000000254 0.000001771 -0.000000049 9 7 0.000000053 -0.000000105 0.000000073 10 7 -0.000000999 -0.000001929 0.000000155 11 6 0.000000677 0.000001619 -0.000000026 12 6 -0.000000154 0.000002086 -0.000000035 13 6 0.000000190 0.000001707 0.000000011 14 6 0.000000274 0.000000805 -0.000000110 15 6 -0.000000039 0.000000286 0.000000117 16 6 -0.000000076 -0.000000462 -0.000000052 17 6 -0.000000627 -0.000001069 -0.000000032 18 6 -0.000001209 -0.000000651 0.000000089 19 6 -0.000001527 -0.000000417 0.000000188 20 6 -0.000001034 0.000000678 0.000000070 21 6 0.000000048 0.000000609 0.000000030 22 6 0.000000397 0.000000054 -0.000000120 23 6 0.000001258 -0.000000669 -0.000000109 24 6 0.000000418 -0.000000660 -0.000000008 25 6 0.000000209 -0.000000853 -0.000000038 26 6 0.000000661 -0.000001219 -0.000000069 27 6 0.000000350 -0.000001414 0.000000024 28 6 -0.000000438 -0.000001439 0.000000090 29 6 -0.000000910 -0.000001108 0.000000152 30 6 -0.000000586 -0.000000850 0.000000061 31 6 -0.000000687 -0.000001795 -0.000000068 32 1 0.000001028 0.000001452 -0.000000108 33 1 -0.000000691 0.000002364 0.000000062 34 1 0.000000593 -0.000000693 -0.000000075 35 1 -0.000001627 -0.000001360 0.000000254 36 1 -0.000000382 0.000000907 0.000000048 37 1 0.000001649 -0.000001042 -0.000000155 38 1 0.000001244 -0.000001291 -0.000000105 39 1 0.000000716 -0.000001778 -0.000000066 40 1 -0.000001485 -0.000001032 0.000000136 41 1 -0.000000938 -0.000000525 0.000000083 42 1 -0.000000298 0.000001909 0.000000012 43 1 0.000000689 0.000002031 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000046 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 59 DE= 9.09D-13 DEPred=-4.10D-12 R=-2.22D-01 Trust test=-2.22D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00231 0.00258 0.00896 0.01072 Eigenvalues --- 0.01206 0.01470 0.01556 0.01591 0.01800 Eigenvalues --- 0.01856 0.01893 0.01991 0.02074 0.02087 Eigenvalues --- 0.02100 0.02116 0.02151 0.02161 0.02189 Eigenvalues --- 0.02205 0.02212 0.02221 0.02287 0.02377 Eigenvalues --- 0.02441 0.02469 0.02548 0.02587 0.02695 Eigenvalues --- 0.02746 0.03532 0.04688 0.05319 0.05633 Eigenvalues --- 0.05813 0.06150 0.06673 0.07202 0.07624 Eigenvalues --- 0.07648 0.08347 0.09025 0.10040 0.12271 Eigenvalues --- 0.13007 0.14586 0.15692 0.15887 0.15962 Eigenvalues --- 0.15989 0.16001 0.16008 0.16032 0.16108 Eigenvalues --- 0.16612 0.17645 0.18340 0.19715 0.21156 Eigenvalues --- 0.21979 0.22341 0.22821 0.22953 0.23848 Eigenvalues --- 0.24011 0.24242 0.24509 0.24884 0.24989 Eigenvalues --- 0.25023 0.25363 0.25962 0.27089 0.27225 Eigenvalues --- 0.28484 0.29881 0.30646 0.30826 0.31983 Eigenvalues --- 0.32346 0.33197 0.34375 0.34812 0.34988 Eigenvalues --- 0.35060 0.35183 0.35215 0.35337 0.35410 Eigenvalues --- 0.35435 0.35448 0.35605 0.35700 0.35759 Eigenvalues --- 0.35980 0.35995 0.36395 0.40228 0.40564 Eigenvalues --- 0.42042 0.42556 0.43945 0.45815 0.46443 Eigenvalues --- 0.46655 0.47835 0.48607 0.48715 0.49895 Eigenvalues --- 0.50522 0.51263 0.52303 0.52847 0.53613 Eigenvalues --- 0.55035 0.56728 0.57745 0.58120 0.63152 Eigenvalues --- 0.64910 0.67044 1.28324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.99438389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08249446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00001 -0.00001 2.98082 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54548 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.260502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727215 5.241088 7.313612 2 9 0 -1.081377 8.017148 3.886937 3 9 0 3.942430 9.708324 4.066102 4 8 0 3.113868 5.632730 4.849603 5 1 0 3.282119 5.418402 3.910311 6 7 0 5.206289 7.486927 0.927398 7 7 0 4.349404 6.049183 2.434139 8 7 0 4.957292 7.084204 3.061985 9 7 0 2.067186 7.504672 8.473886 10 7 0 -0.540590 9.411110 15.373813 11 6 0 4.522834 6.339686 1.157278 12 6 0 5.457125 7.928620 2.149183 13 6 0 4.960863 7.154027 4.513243 14 6 0 3.562649 6.916481 5.053991 15 6 0 2.450273 8.030522 4.955643 16 6 0 1.092418 7.559616 4.617342 17 6 0 0.153100 8.435558 4.211323 18 6 0 0.395672 9.854136 4.353616 19 6 0 1.685383 10.264650 4.333189 20 6 0 2.693463 9.394604 4.472759 21 6 0 3.119544 7.537867 6.307035 22 6 0 2.338262 6.871696 7.369258 23 6 0 1.066927 5.465429 8.879548 24 6 0 1.346008 6.720202 9.346117 25 6 0 0.942467 7.281831 10.649999 26 6 0 0.409312 6.470508 11.659565 27 6 0 0.024142 7.012984 12.874862 28 6 0 0.174525 8.386493 13.099242 29 6 0 0.712697 9.206918 12.101768 30 6 0 1.092258 8.653152 10.889191 31 6 0 -0.220871 8.953120 14.357190 32 1 0 4.143351 5.700723 0.373288 33 1 0 5.982956 8.833391 2.414367 34 1 0 0.856105 6.508071 4.713478 35 1 0 -0.443186 10.491877 4.627593 36 1 0 3.765446 8.310121 6.711933 37 1 0 0.508867 4.673438 9.356968 38 1 0 0.301184 5.402503 11.506947 39 1 0 -0.386366 6.377575 13.651149 40 1 0 0.829823 10.270153 12.277744 41 1 0 1.509391 9.282305 10.112195 42 1 0 5.360746 8.120047 4.807260 43 1 0 5.603796 6.363905 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228461 0.000000 3 F 5.950605 5.303848 0.000000 4 O 2.854387 4.920595 4.232122 0.000000 5 H 3.745881 5.078791 4.343237 0.978016 0.000000 6 N 7.611273 6.969558 4.047642 4.816634 4.108405 7 N 5.598048 5.956247 4.027187 2.744895 1.927709 8 N 5.648611 6.165748 2.987340 2.949672 2.510131 9 N 2.566248 5.587144 5.272682 4.211310 5.162829 10 N 9.354083 11.583778 12.167585 11.763937 12.726614 11 C 6.850026 6.455393 4.488412 4.014753 3.157108 12 C 6.914216 6.766064 3.022618 4.249027 3.759443 13 C 4.685923 6.135625 2.785960 2.416375 2.488795 14 C 3.358817 4.913294 2.985723 1.375208 1.905504 15 C 3.723409 3.689832 2.415126 2.490182 2.933915 16 C 3.612259 2.338420 3.611562 2.802337 3.143164 17 C 4.722994 1.343215 4.000005 4.126668 4.357132 18 C 5.640461 2.402912 3.561379 5.045281 5.310728 19 C 5.841306 3.592404 2.339892 4.874622 5.120011 20 C 5.124039 4.060786 1.350448 3.804004 4.058700 21 C 2.868269 4.871788 3.226423 2.398685 3.203569 22 C 1.742228 5.013238 4.640114 2.912948 3.868753 23 C 1.714196 6.004386 7.031354 4.523098 5.440828 24 C 2.542474 6.113667 6.599155 4.952430 5.915336 25 C 3.988977 7.097580 7.631209 6.409298 7.373584 26 C 4.704854 8.063994 8.979257 7.375098 8.331320 27 C 6.080097 9.111164 10.010599 8.709551 9.670589 28 C 6.765939 9.304852 9.876334 9.180386 10.144120 29 C 6.299483 8.492214 8.674936 8.434117 9.383749 30 C 4.982983 7.359399 7.469365 7.048864 7.997742 31 C 8.196720 10.547166 11.126990 10.608472 11.571623 32 H 7.363224 6.708899 5.453265 4.593675 3.651294 33 H 7.417450 7.262197 2.767215 4.940270 4.603750 34 H 3.020724 2.591200 4.492896 2.425334 2.778129 35 H 6.284594 2.660853 4.490306 6.026045 6.335024 36 H 3.733010 5.617661 2.997785 3.325845 4.055210 37 H 2.445793 6.605340 8.070483 5.293639 6.157270 38 H 4.432119 8.173885 9.336217 7.230797 8.160583 39 H 6.776666 9.925275 11.032021 9.501244 10.452833 40 H 7.123161 8.895750 8.799719 9.049853 9.978336 41 H 4.920463 6.860506 6.531188 6.602168 7.519022 42 H 5.269986 6.508343 2.254675 3.352164 3.524783 43 H 4.697978 6.961987 3.828273 2.595743 2.698415 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173357 6.618573 6.149648 0.000000 10 N 15.666142 14.235510 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805136 15.400707 12 C 1.323168 2.200120 1.340179 7.188413 14.596615 13 C 3.609618 2.432536 1.452941 4.917622 12.381938 14 C 4.478363 2.869636 2.437467 3.778632 11.382375 15 C 4.910996 3.726980 3.281250 3.577892 10.926553 16 C 5.526744 4.201873 4.193138 3.978206 11.036141 17 C 6.100720 5.144136 5.121269 4.764421 11.226490 18 C 6.362758 5.813266 5.490830 5.028972 11.068766 19 C 5.631335 5.336062 4.736728 4.990854 11.295082 20 C 4.745853 4.253228 3.528903 4.469125 11.370679 21 C 5.770407 4.327593 3.756791 2.409108 9.955505 22 C 7.078252 5.392274 5.045501 1.301669 8.877460 23 C 9.190075 7.256633 7.183273 2.307292 7.767109 24 C 9.293249 7.566115 7.257009 1.377055 6.865374 25 C 10.618437 8.979253 8.586957 2.459699 5.389593 26 C 11.799301 10.040434 9.745723 3.737191 4.831676 27 C 13.031545 11.342199 10.983332 4.876923 3.509229 28 C 13.201578 11.689185 11.194523 5.074810 2.595169 29 C 12.166235 10.800924 10.209808 4.230107 3.509801 30 C 10.840787 9.427489 8.869343 2.846611 4.832445 31 C 14.558953 13.095014 12.565344 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146888 33 H 2.151106 3.228110 2.128626 7.335974 14.520249 34 H 5.849501 4.196320 4.458598 4.074383 11.136477 35 H 7.391734 6.893307 6.574840 5.478989 10.800869 36 H 6.017850 4.873639 4.030569 2.576298 9.735619 37 H 10.051823 8.035419 8.076329 3.350236 7.729769 38 H 11.846170 9.956009 9.789016 4.091129 5.632954 39 H 13.942822 12.180175 11.882104 5.839034 3.491947 40 H 12.479190 11.273890 10.588508 4.862951 3.493082 41 H 10.062353 8.801778 8.150162 2.480962 5.648330 42 H 3.934213 3.308020 2.069235 4.966928 12.171469 43 H 4.155954 2.792354 2.085205 5.149537 12.512086 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481023 2.536740 0.000000 14 C 4.054506 3.612668 1.517839 0.000000 15 C 4.645644 4.114335 2.695741 1.577384 0.000000 16 C 5.022751 5.027786 3.891041 2.589658 1.476472 17 C 5.728390 5.713325 4.984783 3.826579 2.448483 18 C 6.292965 5.846832 5.306321 4.376081 2.812364 19 C 5.791622 4.944993 4.520748 3.905627 2.442096 20 C 4.865341 3.896914 3.187935 2.689685 1.467323 21 C 5.470362 4.785886 2.599131 1.467168 1.586472 22 C 6.606368 6.171999 3.887746 2.619464 2.679732 23 C 8.505356 8.404699 6.089230 4.792606 4.887779 24 C 8.791707 8.376002 6.050789 4.834705 4.713025 25 C 10.189132 9.646986 7.336457 6.189841 5.937989 26 C 11.279903 10.865259 8.500219 7.333214 7.179258 27 C 12.569540 12.058021 9.711219 8.584659 8.344790 28 C 12.872751 12.166318 9.906936 8.852479 8.463094 29 C 11.938175 11.099440 8.935714 7.939741 7.447831 30 C 10.575023 9.796160 7.606983 6.570268 6.118731 31 C 14.267812 13.502765 11.269001 10.247558 9.817092 32 H 1.080241 3.137408 4.463143 4.870756 5.412250 33 H 3.151316 1.079551 2.875799 4.062024 4.425215 34 H 5.110755 5.455543 4.160094 2.758284 2.217627 35 H 7.344735 6.893944 6.352799 5.386277 3.812871 36 H 5.942259 4.881189 2.756776 2.175345 2.211879 37 H 9.280261 9.329182 7.031021 5.733450 5.866067 38 H 11.216786 10.978740 8.584424 7.387146 7.378662 39 H 13.423803 12.994127 10.615887 9.476089 9.294653 40 H 12.359275 11.379035 9.330767 8.420099 7.826556 41 H 9.895979 8.990363 6.913067 5.949657 5.389087 42 H 4.146583 2.666703 1.086070 2.177751 2.915628 43 H 3.904371 3.175872 1.092814 2.119590 3.567142 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446186 0.000000 19 C 2.783804 2.389209 1.353623 0.000000 20 C 2.439555 2.727922 2.346318 1.338912 0.000000 21 C 2.639086 3.741343 4.074362 3.658994 2.644539 22 C 3.098130 4.146462 4.665051 4.599577 3.857582 23 C 4.748966 5.607947 6.339984 6.639609 6.124037 24 C 4.809391 5.543608 5.970741 6.148800 5.719937 25 C 6.040911 6.588682 6.823502 7.025043 6.759296 26 C 7.158610 7.707358 8.051460 8.348632 8.088131 27 C 8.344259 8.780504 8.990095 9.289415 9.131961 28 C 8.571399 8.888080 8.870674 9.091417 9.043094 29 C 7.672967 7.947783 7.781596 7.900363 7.884188 30 C 6.366468 6.747095 6.681417 6.777160 6.654638 31 C 9.926290 10.165940 10.062974 10.287591 10.314564 32 H 5.547582 6.175106 6.865781 6.523178 5.705488 33 H 5.512981 6.113472 6.001696 4.919300 3.920804 34 H 1.082050 2.112245 3.396712 3.865774 3.430146 35 H 3.310036 2.181120 1.088787 2.160812 3.326641 36 H 3.477880 4.395204 4.393292 3.715544 2.709086 37 H 5.579840 6.384182 7.203192 7.608167 7.135641 38 H 7.262634 7.902372 8.425918 8.776064 8.434433 39 H 9.230043 9.676602 9.957016 10.306594 10.140545 40 H 8.130052 8.300051 7.946909 7.990493 8.072022 41 H 5.773642 6.113657 5.893097 5.864546 5.763495 42 H 4.309151 5.251121 5.278714 4.281631 2.975028 43 H 4.676248 5.872693 6.294019 5.558892 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295445 7.319366 9.048547 9.453894 10.879170 33 H 5.003037 6.456236 8.792558 8.603256 9.779545 34 H 2.953482 3.063034 4.299731 4.663298 5.987357 35 H 4.923387 5.325306 6.754609 6.300096 6.963749 36 H 1.085130 2.130257 4.480272 3.914135 4.953277 37 H 4.931803 3.482818 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737434 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758849 4.154230 6.485940 6.219237 7.373018 43 H 3.082911 4.120034 6.095580 6.159883 7.451860 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912835 13.227972 13.598339 12.712986 11.340645 33 H 11.050900 12.175520 12.169804 11.034531 9.786422 34 H 6.960543 8.219202 8.620560 7.867093 6.541909 35 H 8.145353 8.963176 8.751174 7.671406 6.704185 36 H 6.255148 7.325409 7.327910 6.258901 4.971227 37 H 2.922554 4.252530 5.282346 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736074 9.783908 8.717539 7.449435 43 H 8.518499 9.747286 10.032384 9.151076 7.833129 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458559 4.166984 0.000000 34 H 10.006963 5.504093 6.080922 0.000000 35 H 9.853032 7.879758 6.996016 4.191210 0.000000 36 H 8.646047 6.865142 4.864178 3.963012 5.178523 37 H 6.621965 9.745321 9.770904 5.004843 7.558282 38 H 4.582937 11.781746 11.257377 6.905175 8.589605 39 H 2.675690 14.045570 13.147796 9.024562 9.917422 40 H 2.676309 13.174795 11.220752 8.448199 7.758513 41 H 4.595884 10.705689 8.914643 6.104859 5.946131 42 H 11.092773 5.195699 2.573313 4.785296 6.272438 43 H 11.397369 4.810919 3.530591 4.753900 7.327026 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591473 2.279710 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590741 6.321168 4.956572 4.303199 0.000000 41 H 4.194843 4.776304 4.296273 4.955355 2.475330 42 H 2.491764 7.491308 8.824399 10.690176 8.997797 43 H 3.227698 6.971431 8.519128 10.597559 9.609824 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235674 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797301246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455819378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000002 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2470 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1879 5. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001302 -0.000000265 -0.000000146 2 9 -0.000000242 -0.000001660 0.000000010 3 9 -0.000001123 0.000001164 0.000000188 4 8 0.000001033 0.000000684 -0.000000105 5 1 0.000001241 0.000000741 -0.000000129 6 7 -0.000000030 0.000002062 -0.000000019 7 7 0.000000957 0.000001392 -0.000000076 8 7 0.000000319 0.000001785 0.000000040 9 7 0.000000038 -0.000000128 -0.000000038 10 7 -0.000001003 -0.000001945 0.000000117 11 6 0.000000670 0.000001644 -0.000000074 12 6 -0.000000309 0.000002085 -0.000000050 13 6 0.000000269 0.000001682 -0.000000129 14 6 0.000000438 0.000000825 -0.000000003 15 6 -0.000000396 0.000000376 -0.000000219 16 6 0.000000102 -0.000000508 0.000000120 17 6 -0.000000540 -0.000000854 0.000000129 18 6 -0.000001367 -0.000001142 0.000000166 19 6 -0.000001344 0.000000165 0.000000079 20 6 -0.000001128 0.000000193 0.000000143 21 6 0.000000050 0.000000474 0.000000066 22 6 0.000000407 0.000000072 0.000000028 23 6 0.000001186 -0.000000746 -0.000000147 24 6 0.000000549 -0.000000537 -0.000000055 25 6 0.000000169 -0.000000879 -0.000000009 26 6 0.000000646 -0.000001251 -0.000000037 27 6 0.000000331 -0.000001497 -0.000000015 28 6 -0.000000441 -0.000001421 0.000000072 29 6 -0.000000881 -0.000001083 0.000000100 30 6 -0.000000581 -0.000000778 0.000000059 31 6 -0.000000681 -0.000001753 0.000000045 32 1 0.000001032 0.000001451 -0.000000102 33 1 -0.000000739 0.000002392 0.000000054 34 1 0.000000601 -0.000000577 -0.000000022 35 1 -0.000001650 -0.000001305 0.000000064 36 1 -0.000000419 0.000000921 -0.000000004 37 1 0.000001637 -0.000001057 -0.000000142 38 1 0.000001239 -0.000001279 -0.000000109 39 1 0.000000704 -0.000001780 -0.000000061 40 1 -0.000001466 -0.000001033 0.000000144 41 1 -0.000000923 -0.000000538 0.000000097 42 1 -0.000000316 0.000001895 0.000000013 43 1 0.000000658 0.000002016 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000053 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 60 DE= 2.27D-12 DEPred=-2.26D-11 R=-1.01D-01 Trust test=-1.01D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00165 0.00304 0.00945 0.01072 Eigenvalues --- 0.01199 0.01476 0.01561 0.01593 0.01802 Eigenvalues --- 0.01856 0.01894 0.02002 0.02074 0.02087 Eigenvalues --- 0.02103 0.02138 0.02151 0.02164 0.02190 Eigenvalues --- 0.02205 0.02212 0.02221 0.02285 0.02380 Eigenvalues --- 0.02439 0.02472 0.02548 0.02590 0.02700 Eigenvalues --- 0.02769 0.03528 0.04813 0.05322 0.05635 Eigenvalues --- 0.05834 0.06171 0.06678 0.07280 0.07674 Eigenvalues --- 0.07719 0.08341 0.09002 0.10036 0.12251 Eigenvalues --- 0.12980 0.14510 0.15684 0.15888 0.15964 Eigenvalues --- 0.15991 0.16001 0.16008 0.16033 0.16106 Eigenvalues --- 0.16613 0.17674 0.18350 0.19669 0.21203 Eigenvalues --- 0.21982 0.22375 0.22802 0.22949 0.23846 Eigenvalues --- 0.24003 0.24243 0.24512 0.24887 0.24994 Eigenvalues --- 0.25030 0.25340 0.25967 0.27074 0.27256 Eigenvalues --- 0.28514 0.29921 0.30642 0.30803 0.32004 Eigenvalues --- 0.32347 0.33196 0.34390 0.34808 0.34987 Eigenvalues --- 0.35075 0.35184 0.35208 0.35335 0.35411 Eigenvalues --- 0.35436 0.35446 0.35591 0.35706 0.35762 Eigenvalues --- 0.35981 0.35997 0.36403 0.40232 0.40767 Eigenvalues --- 0.42039 0.42556 0.43907 0.45819 0.46480 Eigenvalues --- 0.46664 0.47840 0.48583 0.48789 0.49907 Eigenvalues --- 0.50540 0.51238 0.52295 0.52858 0.53619 Eigenvalues --- 0.54916 0.56735 0.57734 0.58114 0.63234 Eigenvalues --- 0.64990 0.67124 1.28335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.83609222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48476 0.51524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 0.00000 -0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98082 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77255 0.00000 -0.00000 -0.00000 -0.00000 2.77255 R23 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54548 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 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-0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.368598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727210 5.241089 7.313612 2 9 0 -1.081366 8.017143 3.886912 3 9 0 3.942441 9.708328 4.066131 4 8 0 3.113869 5.632730 4.849606 5 1 0 3.282127 5.418399 3.910315 6 7 0 5.206263 7.486937 0.927399 7 7 0 4.349415 6.049175 2.434144 8 7 0 4.957291 7.084204 3.061988 9 7 0 2.067187 7.504672 8.473888 10 7 0 -0.540584 9.411108 15.373818 11 6 0 4.522831 6.339684 1.157282 12 6 0 5.457100 7.928632 2.149184 13 6 0 4.960864 7.154025 4.513245 14 6 0 3.562651 6.916480 5.053995 15 6 0 2.450274 8.030523 4.955645 16 6 0 1.092422 7.559615 4.617339 17 6 0 0.153108 8.435555 4.211306 18 6 0 0.395677 9.854133 4.353591 19 6 0 1.685389 10.264652 4.333176 20 6 0 2.693466 9.394605 4.472764 21 6 0 3.119544 7.537866 6.307038 22 6 0 2.338261 6.871696 7.369261 23 6 0 1.066922 5.465430 8.879548 24 6 0 1.346007 6.720202 9.346119 25 6 0 0.942467 7.281830 10.650001 26 6 0 0.409308 6.470508 11.659565 27 6 0 0.024140 7.012984 12.874863 28 6 0 0.174528 8.386491 13.099246 29 6 0 0.712705 9.206916 12.101773 30 6 0 1.092263 8.653151 10.889196 31 6 0 -0.220866 8.953118 14.357194 32 1 0 4.143352 5.700717 0.373294 33 1 0 5.982917 8.833412 2.414366 34 1 0 0.856108 6.508072 4.713481 35 1 0 -0.443185 10.491875 4.627550 36 1 0 3.765446 8.310120 6.711935 37 1 0 0.508859 4.673440 9.356967 38 1 0 0.301175 5.402504 11.506945 39 1 0 -0.386371 6.377575 13.651149 40 1 0 0.829836 10.270150 12.277752 41 1 0 1.509400 9.282303 10.112202 42 1 0 5.360750 8.120044 4.807264 43 1 0 5.603798 6.363901 4.908950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228465 0.000000 3 F 5.950597 5.303854 0.000000 4 O 2.854388 4.920589 4.232122 0.000000 5 H 3.745882 5.078788 4.343246 0.978016 0.000000 6 N 7.611265 6.969513 4.047648 4.816628 4.108399 7 N 5.598051 5.956242 4.027209 2.744897 1.927710 8 N 5.648610 6.165732 2.987348 2.949671 2.510128 9 N 2.566248 5.587160 5.272666 4.211310 5.162830 10 N 9.354083 11.583807 12.167565 11.763936 12.726615 11 C 6.850022 6.455368 4.488431 4.014750 3.157104 12 C 6.914209 6.766024 3.022614 4.249021 3.759437 13 C 4.685925 6.135619 2.785958 2.416375 2.488792 14 C 3.358817 4.913292 2.985721 1.375207 1.905504 15 C 3.723408 3.689831 2.415124 2.490183 2.933920 16 C 3.612258 2.338420 3.611565 2.802335 3.143167 17 C 4.722998 1.343215 4.000009 4.126665 4.357131 18 C 5.640468 2.402911 3.561379 5.045279 5.310727 19 C 5.841312 3.592406 2.339892 4.874624 5.120015 20 C 5.124037 4.060786 1.350448 3.804004 4.058705 21 C 2.868269 4.871793 3.226411 2.398684 3.203569 22 C 1.742228 5.013247 4.640101 2.912947 3.868754 23 C 1.714196 6.004397 7.031342 4.523098 5.440829 24 C 2.542474 6.113684 6.599139 4.952430 5.915337 25 C 3.988977 7.097602 7.631191 6.409298 7.373585 26 C 4.704854 8.064014 8.979240 7.375098 8.331320 27 C 6.080096 9.111187 10.010581 8.709551 9.670589 28 C 6.765939 9.304879 9.876314 9.180386 10.144121 29 C 6.299483 8.492243 8.674915 8.434117 9.383751 30 C 4.982983 7.359426 7.469346 7.048863 7.997743 31 C 8.196720 10.547195 11.126970 10.608472 11.571624 32 H 7.363221 6.708877 5.453289 4.593673 3.651292 33 H 7.417441 7.262147 2.767191 4.940262 4.603743 34 H 3.020719 2.591200 4.492900 2.425333 2.778135 35 H 6.284608 2.660850 4.490306 6.026046 6.335025 36 H 3.733011 5.617666 2.997765 3.325844 4.055210 37 H 2.445793 6.605351 8.070472 5.293639 6.157271 38 H 4.432119 8.173901 9.336201 7.230797 8.160583 39 H 6.776666 9.925296 11.032003 9.501244 10.452834 40 H 7.123161 8.895781 8.799698 9.049852 9.978338 41 H 4.920463 6.860534 6.531168 6.602168 7.519023 42 H 5.269988 6.508341 2.254667 3.352163 3.524781 43 H 4.697982 6.961981 3.828269 2.595742 2.698408 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173348 6.618576 6.149647 0.000000 10 N 15.666132 14.235513 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400705 12 C 1.323167 2.200120 1.340179 7.188403 14.596605 13 C 3.609618 2.432535 1.452941 4.917623 12.381938 14 C 4.478356 2.869640 2.437466 3.778631 11.382374 15 C 4.910980 3.726989 3.281248 3.577892 10.926553 16 C 5.526719 4.201878 4.193130 3.978210 11.036148 17 C 6.100680 5.144134 5.121255 4.764436 11.226512 18 C 6.362715 5.813263 5.490816 5.028992 11.068796 19 C 5.631303 5.336067 4.736719 4.990868 11.295099 20 C 4.745836 4.253239 3.528901 4.469124 11.370678 21 C 5.770399 4.327597 3.756790 2.409107 9.955504 22 C 7.078244 5.392277 5.045500 1.301669 8.877460 23 C 9.190066 7.256636 7.183273 2.307292 7.767109 24 C 9.293239 7.566118 7.257008 1.377055 6.865374 25 C 10.618428 8.979256 8.586956 2.459699 5.389593 26 C 11.799292 10.040437 9.745723 3.737191 4.831676 27 C 13.031536 11.342202 10.983332 4.876923 3.509229 28 C 13.201568 11.689188 11.194522 5.074810 2.595169 29 C 12.166225 10.800928 10.209806 4.230107 3.509801 30 C 10.840777 9.427493 8.869341 2.846610 4.832445 31 C 14.558943 13.095018 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146888 33 H 2.151106 3.228110 2.128626 7.335959 14.520233 34 H 5.849483 4.196327 4.458594 4.074381 11.136478 35 H 7.391686 6.893303 6.574826 5.479021 10.800918 36 H 6.017844 4.873643 4.030568 2.576298 9.735618 37 H 10.051815 8.035421 8.076329 3.350236 7.729769 38 H 11.846162 9.956011 9.789016 4.091130 5.632954 39 H 13.942813 12.180177 11.882103 5.839034 3.491947 40 H 12.479178 11.273894 10.588505 4.862951 3.493082 41 H 10.062342 8.801782 8.150160 2.480962 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171468 43 H 4.155959 2.792346 2.085205 5.149539 12.512088 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612660 1.517839 0.000000 15 C 4.645642 4.114318 2.695743 1.577386 0.000000 16 C 5.022741 5.027761 3.891039 2.589657 1.476471 17 C 5.728369 5.713288 4.984778 3.826578 2.448482 18 C 6.292943 5.846791 5.306317 4.376082 2.812364 19 C 5.791611 4.944959 4.520748 3.905630 2.442099 20 C 4.865340 3.896893 3.187935 2.689686 1.467322 21 C 5.470360 4.785877 2.599132 1.467168 1.586473 22 C 6.606365 6.171991 3.887747 2.619464 2.679733 23 C 8.505353 8.404691 6.089232 4.792606 4.887779 24 C 8.791704 8.375993 6.050790 4.834704 4.713025 25 C 10.189129 9.646976 7.336458 6.189841 5.937989 26 C 11.279900 10.865251 8.500220 7.333214 7.179257 27 C 12.569537 12.058012 9.711220 8.584658 8.344790 28 C 12.872748 12.166308 9.906936 8.852478 8.463094 29 C 11.938173 11.099429 8.935713 7.939740 7.447831 30 C 10.575021 9.796149 7.606983 6.570267 6.118732 31 C 14.267809 13.502755 11.269002 10.247557 9.817092 32 H 1.080241 3.137408 4.463142 4.870756 5.412251 33 H 3.151316 1.079551 2.875800 4.062013 4.425188 34 H 5.110750 5.455524 4.160093 2.758283 2.217627 35 H 7.344710 6.893901 6.352799 5.386282 3.812874 36 H 5.942258 4.881181 2.756777 2.175345 2.211879 37 H 9.280257 9.329175 7.031023 5.733450 5.866066 38 H 11.216783 10.978733 8.584426 7.387146 7.378662 39 H 13.423800 12.994119 10.615888 9.476088 9.294653 40 H 12.359273 11.379023 9.330766 8.420098 7.826557 41 H 9.895977 8.990351 6.913066 5.949656 5.389088 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904368 3.175880 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783807 2.389212 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639087 3.741348 4.074371 3.659002 2.644538 22 C 3.098132 4.146472 4.665065 4.599587 3.857581 23 C 4.748967 5.607957 6.339998 6.639618 6.124035 24 C 4.809395 5.543622 5.970761 6.148813 5.719936 25 C 6.040916 6.588699 6.823526 7.025058 6.759295 26 C 7.158614 7.707374 8.051482 8.348646 8.088129 27 C 8.344264 8.780521 8.990119 9.289430 9.131960 28 C 8.571406 8.888101 8.870702 9.091433 9.043093 29 C 7.672975 7.947806 7.781627 7.900381 7.884188 30 C 6.366475 6.747116 6.681446 6.777177 6.654637 31 C 9.926296 10.165962 10.063003 10.287608 10.314563 32 H 5.547576 6.175090 6.865763 6.523171 5.705492 33 H 5.512947 6.113424 6.001642 4.919251 3.920768 34 H 1.082050 2.112245 3.396711 3.865778 3.430146 35 H 3.310036 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395209 4.393302 3.715552 2.709084 37 H 5.579841 6.384191 7.203205 7.608176 7.135639 38 H 7.262636 7.902384 8.425937 8.776075 8.434431 39 H 9.230047 9.676618 9.957039 10.306608 10.140543 40 H 8.130060 8.300075 7.946942 7.990512 8.072022 41 H 5.773650 6.113680 5.893128 5.864564 5.763495 42 H 4.309150 5.251119 5.278715 4.281633 2.975029 43 H 4.676246 5.872689 6.294018 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295445 7.319365 9.048544 9.453893 10.879168 33 H 5.003022 6.456223 8.792547 8.603243 9.779530 34 H 2.953480 3.063032 4.299727 4.663296 5.987355 35 H 4.923402 5.325329 6.754633 6.300129 6.963788 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737434 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758851 4.154231 6.485942 6.219239 7.373019 43 H 3.082914 4.120037 6.095584 6.159886 7.451863 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912833 13.227970 13.598339 12.712986 11.340644 33 H 11.050888 12.175507 12.169789 11.034514 9.786405 34 H 6.960540 8.219200 8.620560 7.867095 6.541910 35 H 8.145390 8.963217 8.751220 7.671455 6.704232 36 H 6.255148 7.325409 7.327909 6.258899 4.971225 37 H 2.922554 4.252530 5.282346 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736075 9.783908 8.717539 7.449435 43 H 8.518503 9.747290 10.032386 9.151078 7.833131 31 32 33 34 35 31 C 0.000000 32 H 15.005799 0.000000 33 H 13.458543 4.166984 0.000000 34 H 10.006964 5.504092 6.080897 0.000000 35 H 9.853080 7.879735 6.995960 4.191210 0.000000 36 H 8.646046 6.865143 4.864166 3.963009 5.178541 37 H 6.621965 9.745318 9.770894 5.004839 7.558305 38 H 4.582937 11.781743 11.257367 6.905171 8.589637 39 H 2.675690 14.045568 13.147785 9.024560 9.917461 40 H 2.676309 13.174796 11.220732 8.448202 7.758566 41 H 4.595884 10.705690 8.914624 6.104861 5.946180 42 H 11.092773 5.195700 2.573314 4.785296 6.272443 43 H 11.397371 4.810914 3.530604 4.753899 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279709 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590739 6.321169 4.956572 4.303199 0.000000 41 H 4.194841 4.776304 4.296273 4.955355 2.475330 42 H 2.491766 7.491310 8.824401 10.690178 8.997796 43 H 3.227702 6.971435 8.519133 10.597563 9.609825 41 42 43 41 H 0.000000 42 H 6.657785 0.000000 43 H 7.235674 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798726431 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457244514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000003 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2169 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001335 -0.000000276 -0.000000113 2 9 -0.000000255 -0.000001651 0.000000050 3 9 -0.000001184 0.000001126 0.000000041 4 8 0.000001100 0.000000659 -0.000000104 5 1 0.000001192 0.000000785 -0.000000118 6 7 0.000000138 0.000001975 -0.000000003 7 7 0.000000690 0.000001528 -0.000000103 8 7 0.000000291 0.000001779 -0.000000080 9 7 0.000000020 -0.000000125 -0.000000003 10 7 -0.000000959 -0.000001993 0.000000014 11 6 0.000000656 0.000001601 -0.000000063 12 6 -0.000000163 0.000002081 0.000000007 13 6 0.000000161 0.000001688 0.000000024 14 6 0.000000320 0.000000930 -0.000000064 15 6 -0.000000137 0.000000194 0.000000090 16 6 -0.000000031 -0.000000462 -0.000000040 17 6 -0.000000470 -0.000001033 0.000000022 18 6 -0.000001195 -0.000000690 0.000000140 19 6 -0.000001626 -0.000000311 0.000000162 20 6 -0.000001046 0.000000532 0.000000092 21 6 0.000000021 0.000000569 -0.000000031 22 6 0.000000417 0.000000080 -0.000000065 23 6 0.000001214 -0.000000702 -0.000000093 24 6 0.000000475 -0.000000592 -0.000000009 25 6 0.000000189 -0.000000869 -0.000000011 26 6 0.000000674 -0.000001215 -0.000000093 27 6 0.000000346 -0.000001667 -0.000000053 28 6 -0.000000386 -0.000001493 -0.000000070 29 6 -0.000000833 -0.000000996 -0.000000042 30 6 -0.000000581 -0.000000856 0.000000037 31 6 -0.000000837 -0.000001572 0.000000427 32 1 0.000001016 0.000001455 -0.000000109 33 1 -0.000000685 0.000002336 0.000000048 34 1 0.000000597 -0.000000624 -0.000000069 35 1 -0.000001613 -0.000001363 0.000000222 36 1 -0.000000406 0.000000891 0.000000035 37 1 0.000001648 -0.000001056 -0.000000146 38 1 0.000001254 -0.000001272 -0.000000091 39 1 0.000000708 -0.000001779 -0.000000021 40 1 -0.000001497 -0.000001004 0.000000161 41 1 -0.000000950 -0.000000533 0.000000101 42 1 -0.000000301 0.000001896 0.000000009 43 1 0.000000694 0.000002030 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002336 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000058 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 61 DE= 3.55D-11 DEPred=-2.37D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00112 0.00240 0.00302 0.00892 0.01070 Eigenvalues --- 0.01203 0.01462 0.01557 0.01591 0.01800 Eigenvalues --- 0.01857 0.01893 0.01994 0.02073 0.02088 Eigenvalues --- 0.02101 0.02123 0.02151 0.02160 0.02189 Eigenvalues --- 0.02205 0.02212 0.02221 0.02285 0.02377 Eigenvalues --- 0.02444 0.02466 0.02551 0.02587 0.02699 Eigenvalues --- 0.02739 0.03531 0.04625 0.05320 0.05628 Eigenvalues --- 0.05814 0.06142 0.06658 0.07199 0.07621 Eigenvalues --- 0.07652 0.08326 0.09025 0.10096 0.12258 Eigenvalues --- 0.13026 0.14458 0.15688 0.15885 0.15963 Eigenvalues --- 0.15987 0.16001 0.16009 0.16033 0.16106 Eigenvalues --- 0.16588 0.17648 0.18354 0.19643 0.21171 Eigenvalues --- 0.21977 0.22293 0.22830 0.22956 0.23850 Eigenvalues --- 0.24016 0.24242 0.24505 0.24884 0.24990 Eigenvalues --- 0.25021 0.25388 0.25963 0.27065 0.27241 Eigenvalues --- 0.28524 0.29865 0.30634 0.30767 0.31948 Eigenvalues --- 0.32344 0.33197 0.34373 0.34807 0.34989 Eigenvalues --- 0.35055 0.35184 0.35215 0.35338 0.35409 Eigenvalues --- 0.35431 0.35452 0.35604 0.35703 0.35761 Eigenvalues --- 0.35981 0.35996 0.36412 0.40207 0.40438 Eigenvalues --- 0.42034 0.42555 0.43936 0.45819 0.46462 Eigenvalues --- 0.46651 0.47837 0.48594 0.48714 0.49901 Eigenvalues --- 0.50507 0.51287 0.52231 0.52810 0.53616 Eigenvalues --- 0.54915 0.56745 0.57735 0.58128 0.63213 Eigenvalues --- 0.65004 0.66936 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.06782567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11668851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00001 -0.00001 2.98082 R22 2.77255 -0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79013 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54548 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86624 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09529 A7 2.27722 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 0.00000 0.00000 -0.00000 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3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.409393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727247 5.241073 7.313623 2 9 0 -1.081379 8.017177 3.886983 3 9 0 3.942442 9.708314 4.066097 4 8 0 3.113861 5.632726 4.849596 5 1 0 3.282099 5.418405 3.910300 6 7 0 5.206290 7.486924 0.927388 7 7 0 4.349370 6.049195 2.434123 8 7 0 4.957285 7.084198 3.061974 9 7 0 2.067194 7.504668 8.473884 10 7 0 -0.540639 9.411123 15.373786 11 6 0 4.522807 6.339700 1.157263 12 6 0 5.457138 7.928606 2.149176 13 6 0 4.960863 7.154012 4.513232 14 6 0 3.562652 6.916474 5.053987 15 6 0 2.450283 8.030522 4.955652 16 6 0 1.092420 7.559627 4.617363 17 6 0 0.153105 8.435577 4.211358 18 6 0 0.395688 9.854153 4.353654 19 6 0 1.685402 10.264657 4.333212 20 6 0 2.693477 9.394604 4.472769 21 6 0 3.119559 7.537857 6.307037 22 6 0 2.338279 6.871687 7.369262 23 6 0 1.066954 5.465417 8.879557 24 6 0 1.346021 6.720195 9.346119 25 6 0 0.942470 7.281828 10.649995 26 6 0 0.409343 6.470502 11.659573 27 6 0 0.024161 7.012982 12.874865 28 6 0 0.174502 8.386499 13.099227 29 6 0 0.712645 9.206928 12.101740 30 6 0 1.092219 8.653158 10.889169 31 6 0 -0.220908 8.953130 14.357169 32 1 0 4.143307 5.700750 0.373271 33 1 0 5.982991 8.833363 2.414363 34 1 0 0.856101 6.508083 4.713499 35 1 0 -0.443161 10.491899 4.627643 36 1 0 3.765469 8.310105 6.711933 37 1 0 0.508899 4.673424 9.356980 38 1 0 0.301249 5.402492 11.506970 39 1 0 -0.386324 6.377570 13.651162 40 1 0 0.829739 10.270168 12.277702 41 1 0 1.509331 9.282313 10.112164 42 1 0 5.360756 8.120028 4.807252 43 1 0 5.603794 6.363883 4.908932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228479 0.000000 3 F 5.950610 5.303848 0.000000 4 O 2.854386 4.920596 4.232120 0.000000 5 H 3.745881 5.078789 4.343230 0.978016 0.000000 6 N 7.611280 6.969587 4.047639 4.816641 4.108412 7 N 5.598045 5.956239 4.027168 2.744893 1.927709 8 N 5.648608 6.165756 2.987333 2.949674 2.510133 9 N 2.566248 5.587114 5.272685 4.211311 5.162828 10 N 9.354082 11.583702 12.167587 11.763938 12.726612 11 C 6.850030 6.455400 4.488396 4.014756 3.157111 12 C 6.914220 6.766093 3.022623 4.249033 3.759450 13 C 4.685915 6.135628 2.785960 2.416375 2.488797 14 C 3.358814 4.913295 2.985723 1.375208 1.905503 15 C 3.723417 3.689832 2.415126 2.490182 2.933912 16 C 3.612273 2.338420 3.611561 2.802338 3.143161 17 C 4.723010 1.343215 4.000005 4.126669 4.357129 18 C 5.640476 2.402912 3.561379 5.045281 5.310724 19 C 5.841318 3.592403 2.339892 4.874621 5.120006 20 C 5.124048 4.060786 1.350448 3.804003 4.058695 21 C 2.868269 4.871785 3.226427 2.398685 3.203568 22 C 1.742228 5.013229 4.640118 2.912948 3.868752 23 C 1.714196 6.004383 7.031359 4.523097 5.440827 24 C 2.542474 6.113640 6.599158 4.952430 5.915335 25 C 3.988977 7.097537 7.631211 6.409298 7.373582 26 C 4.704854 8.063970 8.979259 7.375098 8.331319 27 C 6.080096 9.111128 10.010601 8.709551 9.670588 28 C 6.765939 9.304787 9.876336 9.180386 10.144117 29 C 6.299482 8.492129 8.674937 8.434117 9.383746 30 C 4.982982 7.359321 7.469367 7.048864 7.997738 31 C 8.196719 10.547095 11.126992 10.608473 11.571621 32 H 7.363229 6.708900 5.453245 4.593678 3.651297 33 H 7.417456 7.262237 2.767238 4.940278 4.603757 34 H 3.020738 2.591201 4.492895 2.425335 2.778128 35 H 6.284611 2.660854 4.490306 6.026046 6.335021 36 H 3.733007 5.617658 2.997792 3.325846 4.055210 37 H 2.445794 6.605342 8.070489 5.293637 6.157269 38 H 4.432119 8.173888 9.336219 7.230796 8.160583 39 H 6.776666 9.925251 11.032024 9.501244 10.452833 40 H 7.123160 8.895646 8.799720 9.049853 9.978332 41 H 4.920461 6.860410 6.531189 6.602168 7.519017 42 H 5.269978 6.508346 2.254679 3.352164 3.524785 43 H 4.697963 6.961989 3.828274 2.595742 2.698418 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354616 0.000000 9 N 8.173362 6.618568 6.149650 0.000000 10 N 15.666147 14.235506 13.682926 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805135 15.400703 12 C 1.323168 2.200120 1.340178 7.188420 14.596627 13 C 3.609618 2.432537 1.452941 4.917626 12.381951 14 C 4.478368 2.869631 2.437468 3.778633 11.382378 15 C 4.911006 3.726969 3.281250 3.577882 10.926537 16 C 5.526764 4.201864 4.193142 3.978186 11.036103 17 C 6.100744 5.144125 5.121275 4.764395 11.226433 18 C 6.362779 5.813252 5.490833 5.028947 11.068709 19 C 5.631348 5.336046 4.736727 4.990839 11.295046 20 C 4.745861 4.253212 3.528901 4.469118 11.370662 21 C 5.770413 4.327587 3.756791 2.409108 9.955507 22 C 7.078258 5.392270 5.045501 1.301669 8.877461 23 C 9.190081 7.256630 7.183273 2.307292 7.767108 24 C 9.293254 7.566110 7.257010 1.377055 6.865374 25 C 10.618442 8.979249 8.586959 2.459699 5.389593 26 C 11.799306 10.040430 9.745723 3.737189 4.831676 27 C 13.031550 11.342196 10.983334 4.876922 3.509229 28 C 13.201582 11.689181 11.194527 5.074810 2.595169 29 C 12.166240 10.800919 10.209815 4.230109 3.509802 30 C 10.840792 9.427484 8.869349 2.846613 4.832445 31 C 14.558958 13.095010 12.565350 6.476611 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146879 33 H 2.151106 3.228110 2.128626 7.335987 14.520269 34 H 5.849522 4.196315 4.458604 4.074362 11.136438 35 H 7.391756 6.893294 6.574843 5.478960 10.800796 36 H 6.017853 4.873634 4.030568 2.576304 9.735631 37 H 10.051830 8.035416 8.076328 3.350236 7.729766 38 H 11.846174 9.956006 9.789012 4.091126 5.632954 39 H 13.942827 12.180172 11.882103 5.839032 3.491947 40 H 12.479194 11.273884 10.588517 4.862954 3.493083 41 H 10.062357 8.801772 8.150170 2.480966 5.648331 42 H 3.934212 3.308019 2.069234 4.966932 12.171484 43 H 4.155950 2.792362 2.085206 5.149545 12.512110 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481024 2.536739 0.000000 14 C 4.054507 3.612674 1.517839 0.000000 15 C 4.645642 4.114349 2.695741 1.577383 0.000000 16 C 5.022754 5.027808 3.891043 2.589658 1.476473 17 C 5.728393 5.713351 4.984785 3.826579 2.448483 18 C 6.292964 5.846856 5.306322 4.376081 2.812364 19 C 5.791615 4.945011 4.520748 3.905626 2.442096 20 C 4.865333 3.896929 3.187935 2.689685 1.467323 21 C 5.470362 4.785893 2.599130 1.467168 1.586472 22 C 6.606368 6.172006 3.887745 2.619464 2.679731 23 C 8.505358 8.404704 6.089227 4.792605 4.887781 24 C 8.791706 8.376009 6.050791 4.834705 4.713019 25 C 10.189131 9.646993 7.336463 6.189842 5.937979 26 C 11.279903 10.865264 8.500219 7.333213 7.179252 27 C 12.569539 12.058027 9.711222 8.584659 8.344782 28 C 12.872748 12.166327 9.906946 8.852481 8.463079 29 C 11.938170 11.099452 8.935730 7.939744 7.447811 30 C 10.575019 9.796172 7.606998 6.570271 6.118713 31 C 14.267808 13.502776 11.269014 10.247560 9.817076 32 H 1.080241 3.137409 4.463143 4.870755 5.412244 33 H 3.151316 1.079551 2.875798 4.062034 4.425238 34 H 5.110763 5.455564 4.160096 2.758284 2.217627 35 H 7.344735 6.893968 6.352799 5.386276 3.812871 36 H 5.942257 4.881193 2.756774 2.175346 2.211879 37 H 9.280264 9.329187 7.031017 5.733449 5.866070 38 H 11.216788 10.978741 8.584416 7.387143 7.378662 39 H 13.423804 12.994131 10.615886 9.476088 9.294648 40 H 12.359268 11.379050 9.330789 8.420104 7.826532 41 H 9.895972 8.990377 6.913088 5.949662 5.389062 42 H 4.146583 2.666702 1.086071 2.177751 2.915628 43 H 3.904374 3.175865 1.092814 2.119589 3.567142 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446186 0.000000 19 C 2.783803 2.389209 1.353623 0.000000 20 C 2.439555 2.727923 2.346318 1.338912 0.000000 21 C 2.639084 3.741340 4.074360 3.658993 2.644540 22 C 3.098124 4.146456 4.665046 4.599575 3.857583 23 C 4.748965 5.607946 6.339985 6.639612 6.124041 24 C 4.809376 5.543587 5.970723 6.148790 5.719933 25 C 6.040887 6.588648 6.823470 7.025024 6.759288 26 C 7.158597 7.707340 8.051443 8.348623 8.088127 27 C 8.344240 8.780476 8.990068 9.289400 9.131954 28 C 8.571366 8.888030 8.870625 9.091387 9.043079 29 C 7.672922 7.947716 7.781529 7.900321 7.884168 30 C 6.366425 6.747032 6.681355 6.777121 6.654620 31 C 9.926253 10.165886 10.062919 10.287557 10.314548 32 H 5.547580 6.175103 6.865774 6.523165 5.705475 33 H 5.513011 6.113510 6.001734 4.919335 3.920832 34 H 1.082050 2.112245 3.396711 3.865773 3.430146 35 H 3.310036 2.181120 1.088787 2.160812 3.326641 36 H 3.477878 4.395202 4.393289 3.715544 2.709089 37 H 5.579842 6.384185 7.203197 7.608173 7.135646 38 H 7.262635 7.902373 8.425920 8.776066 8.434435 39 H 9.230031 9.676584 9.956999 10.306584 10.140541 40 H 8.129997 8.299969 7.946825 7.990439 8.071996 41 H 5.773587 6.113577 5.893016 5.864494 5.763470 42 H 4.309152 5.251123 5.278715 4.281632 2.975029 43 H 4.676249 5.872694 6.294019 5.558892 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367489 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279653 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209107 4.270227 2.794424 29 C 6.492889 5.521990 4.950444 3.765428 2.422063 30 C 5.133219 4.137155 3.768404 2.486315 1.400062 31 C 8.829855 7.727398 6.620193 5.705426 4.229637 32 H 6.295443 7.319365 9.048549 9.453892 10.879165 33 H 5.003048 6.456247 8.792566 8.603267 9.779558 34 H 2.953480 3.063027 4.299727 4.663280 5.987331 35 H 4.923383 5.325299 6.754609 6.300074 6.963710 36 H 1.085130 2.130258 4.480271 3.914138 4.953283 37 H 4.931803 3.482818 1.080098 2.211372 2.943407 38 H 6.288239 4.840315 2.737437 2.738096 2.162747 39 H 8.220319 6.865121 5.070725 4.653150 3.404464 40 H 6.953966 6.157772 5.889762 4.632822 3.404749 41 H 4.484969 3.744567 4.035309 2.679168 2.147681 42 H 2.758848 4.154229 6.485936 6.219239 7.373024 43 H 3.082910 4.120034 6.095574 6.159887 7.451871 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720391 32 H 11.912835 13.227969 13.598331 12.712974 11.340634 33 H 11.050908 12.175530 12.169821 11.034553 9.786443 34 H 6.960528 8.219181 8.620525 7.867048 6.541865 35 H 8.145333 8.963142 8.751112 7.671321 6.704109 36 H 6.255147 7.325411 7.327919 6.258917 4.971243 37 H 2.922557 4.252530 5.282344 5.303572 4.304201 38 H 1.084259 2.131101 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736076 9.783920 8.717559 7.449453 43 H 8.518500 9.747293 10.032403 9.151105 7.833155 31 32 33 34 35 31 C 0.000000 32 H 15.005791 0.000000 33 H 13.458578 4.166984 0.000000 34 H 10.006926 5.504097 6.080950 0.000000 35 H 9.852963 7.879751 6.996055 4.191210 0.000000 36 H 8.646058 6.865139 4.864187 3.963009 5.178519 37 H 6.621963 9.745325 9.770912 5.004842 7.558287 38 H 4.582937 11.781749 11.257378 6.905175 8.589607 39 H 2.675690 14.045570 13.147804 9.024548 9.917400 40 H 2.676309 13.174779 11.220779 8.448145 7.758406 41 H 4.595885 10.705674 8.914669 6.104805 5.946032 42 H 11.092788 5.195698 2.573313 4.785297 6.272438 43 H 11.397392 4.810924 3.530580 4.753901 7.327025 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591465 2.279718 0.000000 39 H 8.314143 4.705904 2.453792 0.000000 40 H 6.590762 6.321163 4.956572 4.303199 0.000000 41 H 4.194868 4.776299 4.296273 4.955355 2.475330 42 H 2.491762 7.491303 8.824388 10.690174 8.997825 43 H 3.227698 6.971423 8.519117 10.597560 9.609862 41 42 43 41 H 0.000000 42 H 6.657813 0.000000 43 H 7.235709 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258686 0.0643702 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8802668409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8461186411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000008 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1271 225. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 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 0.000001324 -0.000000281 -0.000000143 2 9 -0.000000253 -0.000001637 0.000000036 3 9 -0.000001156 0.000001161 0.000000188 4 8 0.000001007 0.000000606 -0.000000139 5 1 0.000001207 0.000000757 -0.000000097 6 7 -0.000000065 0.000002165 -0.000000147 7 7 0.000000993 0.000001359 0.000000048 8 7 0.000000331 0.000001688 0.000000044 9 7 0.000000080 -0.000000109 -0.000000004 10 7 -0.000001016 -0.000001898 0.000000179 11 6 0.000000800 0.000001756 -0.000000002 12 6 -0.000000406 0.000001989 -0.000000166 13 6 0.000000306 0.000001708 -0.000000212 14 6 0.000000490 0.000000898 0.000000030 15 6 -0.000000484 0.000000323 -0.000000210 16 6 0.000000083 -0.000000487 0.000000091 17 6 -0.000000484 -0.000000968 0.000000099 18 6 -0.000001489 -0.000001049 0.000000070 19 6 -0.000001285 0.000000212 0.000000126 20 6 -0.000001005 0.000000116 0.000000182 21 6 0.000000040 0.000000547 0.000000047 22 6 0.000000347 0.000000081 0.000000040 23 6 0.000001107 -0.000000768 -0.000000155 24 6 0.000000604 -0.000000546 -0.000000072 25 6 0.000000156 -0.000000912 -0.000000013 26 6 0.000000630 -0.000001283 0.000000000 27 6 0.000000306 -0.000001493 0.000000012 28 6 -0.000000434 -0.000001357 0.000000085 29 6 -0.000000878 -0.000001083 0.000000137 30 6 -0.000000586 -0.000000712 0.000000092 31 6 -0.000000631 -0.000001880 -0.000000131 32 1 0.000001045 0.000001458 -0.000000066 33 1 -0.000000745 0.000002381 0.000000057 34 1 0.000000619 -0.000000564 -0.000000027 35 1 -0.000001652 -0.000001329 0.000000099 36 1 -0.000000407 0.000000886 0.000000011 37 1 0.000001639 -0.000001035 -0.000000152 38 1 0.000001227 -0.000001255 -0.000000110 39 1 0.000000702 -0.000001768 -0.000000082 40 1 -0.000001450 -0.000001056 0.000000143 41 1 -0.000000913 -0.000000544 0.000000108 42 1 -0.000000320 0.000001882 0.000000028 43 1 0.000000613 0.000002040 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002381 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000079 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 62 DE= 2.23D-11 DEPred=-3.41D-11 R=-6.54D-01 Trust test=-6.54D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00089 0.00156 0.00326 0.00954 0.01072 Eigenvalues --- 0.01207 0.01477 0.01565 0.01592 0.01803 Eigenvalues --- 0.01858 0.01895 0.02007 0.02073 0.02087 Eigenvalues --- 0.02104 0.02151 0.02151 0.02175 0.02192 Eigenvalues --- 0.02206 0.02212 0.02222 0.02287 0.02376 Eigenvalues --- 0.02444 0.02498 0.02557 0.02598 0.02706 Eigenvalues --- 0.02770 0.03532 0.04914 0.05313 0.05628 Eigenvalues --- 0.05849 0.06160 0.06684 0.07335 0.07693 Eigenvalues --- 0.07748 0.08344 0.09011 0.10011 0.12235 Eigenvalues --- 0.12972 0.14540 0.15679 0.15887 0.15967 Eigenvalues --- 0.15993 0.16002 0.16009 0.16034 0.16104 Eigenvalues --- 0.16624 0.17695 0.18372 0.19586 0.21214 Eigenvalues --- 0.21987 0.22402 0.22812 0.22950 0.23856 Eigenvalues --- 0.24009 0.24250 0.24520 0.24888 0.24995 Eigenvalues --- 0.25041 0.25363 0.25973 0.27078 0.27300 Eigenvalues --- 0.28463 0.29950 0.30637 0.30832 0.32005 Eigenvalues --- 0.32359 0.33199 0.34402 0.34803 0.34986 Eigenvalues --- 0.35077 0.35186 0.35210 0.35335 0.35413 Eigenvalues --- 0.35439 0.35447 0.35581 0.35706 0.35765 Eigenvalues --- 0.35981 0.35999 0.36419 0.40295 0.40781 Eigenvalues --- 0.42068 0.42557 0.43935 0.45817 0.46478 Eigenvalues --- 0.46666 0.47840 0.48607 0.48800 0.49927 Eigenvalues --- 0.50602 0.51170 0.52318 0.52841 0.53611 Eigenvalues --- 0.54847 0.56740 0.57714 0.58123 0.63217 Eigenvalues --- 0.65031 0.67260 1.28362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.22218737D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45861 0.54139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 0.00000 -0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98082 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77255 0.00000 -0.00000 -0.00000 -0.00000 2.77255 R23 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54548 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 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-0.00000 0.00000 -0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.166231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727229 5.241081 7.313618 2 9 0 -1.081370 8.017161 3.886946 3 9 0 3.942444 9.708322 4.066120 4 8 0 3.113865 5.632728 4.849601 5 1 0 3.282114 5.418401 3.910308 6 7 0 5.206270 7.486932 0.927393 7 7 0 4.349395 6.049182 2.434134 8 7 0 4.957287 7.084200 3.061981 9 7 0 2.067191 7.504669 8.473887 10 7 0 -0.540612 9.411116 15.373802 11 6 0 4.522818 6.339691 1.157273 12 6 0 5.457113 7.928621 2.149179 13 6 0 4.960864 7.154018 4.513239 14 6 0 3.562652 6.916477 5.053991 15 6 0 2.450279 8.030523 4.955649 16 6 0 1.092422 7.559622 4.617351 17 6 0 0.153108 8.435567 4.211331 18 6 0 0.395685 9.854144 4.353620 19 6 0 1.685398 10.264656 4.333194 20 6 0 2.693473 9.394605 4.472768 21 6 0 3.119553 7.537861 6.307038 22 6 0 2.338271 6.871691 7.369262 23 6 0 1.066937 5.465424 8.879553 24 6 0 1.346014 6.720198 9.346119 25 6 0 0.942468 7.281829 10.649998 26 6 0 0.409327 6.470505 11.659570 27 6 0 0.024151 7.012982 12.874864 28 6 0 0.174515 8.386495 13.099236 29 6 0 0.712673 9.206922 12.101756 30 6 0 1.092240 8.653154 10.889182 31 6 0 -0.220888 8.953124 14.357181 32 1 0 4.143329 5.700730 0.373283 33 1 0 5.982945 8.833391 2.414363 34 1 0 0.856105 6.508079 4.713492 35 1 0 -0.443171 10.491889 4.627591 36 1 0 3.765459 8.310112 6.711935 37 1 0 0.508878 4.673432 9.356973 38 1 0 0.301215 5.402497 11.506958 39 1 0 -0.386346 6.377572 13.651156 40 1 0 0.829785 10.270160 12.277726 41 1 0 1.509363 9.282309 10.112182 42 1 0 5.360754 8.120035 4.807258 43 1 0 5.603796 6.363891 4.908940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950602 5.303852 0.000000 4 O 2.854387 4.920592 4.232121 0.000000 5 H 3.745882 5.078789 4.343240 0.978016 0.000000 6 N 7.611271 6.969542 4.047646 4.816633 4.108403 7 N 5.598048 5.956242 4.027194 2.744895 1.927709 8 N 5.648609 6.165742 2.987342 2.949672 2.510130 9 N 2.566248 5.587138 5.272672 4.211310 5.162829 10 N 9.354082 11.583755 12.167571 11.763937 12.726614 11 C 6.850025 6.455381 4.488419 4.014752 3.157107 12 C 6.914213 6.766051 3.022618 4.249025 3.759442 13 C 4.685920 6.135622 2.785958 2.416375 2.488793 14 C 3.358815 4.913293 2.985721 1.375207 1.905504 15 C 3.723413 3.689831 2.415125 2.490183 2.933917 16 C 3.612266 2.338420 3.611564 2.802336 3.143166 17 C 4.723005 1.343215 4.000008 4.126666 4.357131 18 C 5.640474 2.402911 3.561379 5.045280 5.310727 19 C 5.841317 3.592406 2.339892 4.874623 5.120012 20 C 5.124042 4.060786 1.350448 3.804004 4.058701 21 C 2.868269 4.871789 3.226417 2.398684 3.203569 22 C 1.742228 5.013239 4.640107 2.912948 3.868754 23 C 1.714196 6.004391 7.031348 4.523098 5.440828 24 C 2.542474 6.113663 6.599145 4.952430 5.915336 25 C 3.988977 7.097571 7.631197 6.409298 7.373583 26 C 4.704854 8.063994 8.979246 7.375098 8.331320 27 C 6.080096 9.111159 10.010587 8.709551 9.670589 28 C 6.765939 9.304834 9.876320 9.180386 10.144119 29 C 6.299483 8.492186 8.674921 8.434117 9.383749 30 C 4.982983 7.359373 7.469352 7.048864 7.997741 31 C 8.196719 10.547146 11.126976 10.608472 11.571623 32 H 7.363224 6.708887 5.453273 4.593674 3.651294 33 H 7.417446 7.262182 2.767209 4.940268 4.603748 34 H 3.020727 2.591200 4.492899 2.425334 2.778133 35 H 6.284613 2.660851 4.490306 6.026046 6.335024 36 H 3.733009 5.617663 2.997774 3.325845 4.055210 37 H 2.445793 6.605347 8.070478 5.293638 6.157271 38 H 4.432119 8.173897 9.336207 7.230796 8.160583 39 H 6.776666 9.925276 11.032009 9.501244 10.452834 40 H 7.123160 8.895713 8.799704 9.049853 9.978335 41 H 4.920462 6.860471 6.531174 6.602168 7.519021 42 H 5.269983 6.508343 2.254671 3.352164 3.524782 43 H 4.697973 6.961984 3.828270 2.595742 2.698411 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173353 6.618573 6.149649 0.000000 10 N 15.666137 14.235511 13.682923 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400703 12 C 1.323167 2.200120 1.340179 7.188410 14.596614 13 C 3.609618 2.432536 1.452941 4.917625 12.381945 14 C 4.478361 2.869637 2.437467 3.778632 11.382376 15 C 4.910990 3.726981 3.281249 3.577887 10.926544 16 C 5.526737 4.201873 4.193135 3.978198 11.036125 17 C 6.100705 5.144131 5.121263 4.764417 11.226473 18 C 6.362739 5.813259 5.490823 5.028972 11.068755 19 C 5.631320 5.336059 4.736722 4.990855 11.295073 20 C 4.745845 4.253229 3.528901 4.469120 11.370669 21 C 5.770404 4.327593 3.756790 2.409108 9.955506 22 C 7.078249 5.392274 5.045501 1.301669 8.877461 23 C 9.190072 7.256633 7.183273 2.307292 7.767108 24 C 9.293245 7.566115 7.257009 1.377055 6.865374 25 C 10.618433 8.979253 8.586957 2.459699 5.389593 26 C 11.799297 10.040434 9.745722 3.737190 4.831676 27 C 13.031541 11.342200 10.983332 4.876922 3.509229 28 C 13.201573 11.689185 11.194525 5.074810 2.595169 29 C 12.166230 10.800925 10.209810 4.230108 3.509801 30 C 10.840782 9.427490 8.869346 2.846612 4.832445 31 C 14.558948 13.095015 12.565347 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146883 33 H 2.151106 3.228110 2.128626 7.335970 14.520248 34 H 5.849499 4.196324 4.458599 4.074370 11.136456 35 H 7.391712 6.893300 6.574833 5.478995 10.800862 36 H 6.017847 4.873639 4.030568 2.576301 9.735625 37 H 10.051820 8.035419 8.076328 3.350236 7.729767 38 H 11.846166 9.956009 9.789014 4.091127 5.632954 39 H 13.942818 12.180175 11.882103 5.839033 3.491947 40 H 12.479184 11.273891 10.588512 4.862952 3.493083 41 H 10.062348 8.801778 8.150166 2.480964 5.648330 42 H 3.934213 3.308020 2.069235 4.966931 12.171477 43 H 4.155956 2.792352 2.085205 5.149543 12.512100 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481023 2.536740 0.000000 14 C 4.054506 3.612666 1.517839 0.000000 15 C 4.645642 4.114330 2.695742 1.577385 0.000000 16 C 5.022747 5.027779 3.891041 2.589658 1.476472 17 C 5.728379 5.713312 4.984781 3.826579 2.448482 18 C 6.292951 5.846816 5.306319 4.376082 2.812364 19 C 5.791613 4.944979 4.520749 3.905629 2.442098 20 C 4.865338 3.896907 3.187935 2.689686 1.467323 21 C 5.470361 4.785883 2.599131 1.467168 1.586473 22 C 6.606366 6.171996 3.887746 2.619464 2.679732 23 C 8.505355 8.404696 6.089230 4.792605 4.887779 24 C 8.791704 8.375999 6.050791 4.834704 4.713022 25 C 10.189129 9.646983 7.336461 6.189841 5.937983 26 C 11.279901 10.865256 8.500220 7.333213 7.179254 27 C 12.569537 12.058018 9.711221 8.584658 8.344786 28 C 12.872748 12.166316 9.906942 8.852479 8.463086 29 C 11.938171 11.099439 8.935722 7.939742 7.447820 30 C 10.575019 9.796158 7.606992 6.570269 6.118722 31 C 14.267808 13.502764 11.269008 10.247558 9.817084 32 H 1.080241 3.137408 4.463142 4.870755 5.412248 33 H 3.151316 1.079551 2.875799 4.062021 4.425207 34 H 5.110756 5.455540 4.160095 2.758283 2.217627 35 H 7.344719 6.893926 6.352799 5.386280 3.812873 36 H 5.942257 4.881185 2.756776 2.175345 2.211879 37 H 9.280259 9.329179 7.031021 5.733449 5.866068 38 H 11.216784 10.978735 8.584421 7.387144 7.378662 39 H 13.423801 12.994123 10.615887 9.476088 9.294650 40 H 12.359270 11.379035 9.330779 8.420101 7.826544 41 H 9.895974 8.990362 6.913078 5.949659 5.389074 42 H 4.146583 2.666703 1.086070 2.177751 2.915630 43 H 3.904371 3.175875 1.092814 2.119589 3.567144 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783806 2.389211 1.353623 0.000000 20 C 2.439555 2.727922 2.346317 1.338912 0.000000 21 C 2.639086 3.741345 4.074367 3.658999 2.644539 22 C 3.098128 4.146465 4.665057 4.599583 3.857581 23 C 4.748966 5.607952 6.339993 6.639616 6.124037 24 C 4.809385 5.543605 5.970744 6.148803 5.719933 25 C 6.040901 6.588675 6.823500 7.025042 6.759290 26 C 7.158606 7.707359 8.051466 8.348636 8.088127 27 C 8.344252 8.780500 8.990097 9.289416 9.131956 28 C 8.571385 8.888066 8.870666 9.091411 9.043085 29 C 7.672947 7.947761 7.781580 7.900351 7.884177 30 C 6.366449 6.747074 6.681402 6.777149 6.654627 31 C 9.926274 10.165924 10.062964 10.287583 10.314554 32 H 5.547579 6.175096 6.865767 6.523169 5.705486 33 H 5.512972 6.113457 6.001677 4.919282 3.920793 34 H 1.082050 2.112245 3.396711 3.865776 3.430146 35 H 3.310036 2.181119 1.088787 2.160813 3.326641 36 H 3.477879 4.395206 4.393297 3.715549 2.709086 37 H 5.579841 6.384189 7.203203 7.608176 7.135642 38 H 7.262636 7.902381 8.425932 8.776073 8.434432 39 H 9.230039 9.676603 9.957023 10.306598 10.140541 40 H 8.130027 8.300021 7.946884 7.990476 8.072007 41 H 5.773617 6.113628 5.893073 5.864529 5.763481 42 H 4.309151 5.251120 5.278715 4.281633 2.975029 43 H 4.676247 5.872691 6.294018 5.558893 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950445 3.765428 2.422063 30 C 5.133217 4.137154 3.768405 2.486315 1.400062 31 C 8.829854 7.727398 6.620194 5.705426 4.229637 32 H 6.295444 7.319365 9.048546 9.453892 10.879166 33 H 5.003032 6.456232 8.792554 8.603252 9.779541 34 H 2.953479 3.063028 4.299726 4.663286 5.987341 35 H 4.923396 5.325318 6.754625 6.300106 6.963754 36 H 1.085130 2.130258 4.480272 3.914136 4.953280 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288241 4.840316 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953964 6.157771 5.889763 4.632822 3.404749 41 H 4.484967 3.744566 4.035310 2.679169 2.147681 42 H 2.758849 4.154230 6.485939 6.219239 7.373022 43 H 3.082912 4.120036 6.095580 6.159887 7.451867 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912833 13.227969 13.598334 12.712980 11.340639 33 H 11.050896 12.175516 12.169802 11.034530 9.786421 34 H 6.960533 8.219189 8.620540 7.867069 6.541885 35 H 8.145367 8.963186 8.751171 7.671392 6.704174 36 H 6.255147 7.325410 7.327915 6.258909 4.971235 37 H 2.922555 4.252530 5.282344 5.303574 4.304203 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736076 9.783914 8.717550 7.449445 43 H 8.518502 9.747292 10.032396 9.151093 7.833145 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458558 4.166984 0.000000 34 H 10.006943 5.504096 6.080918 0.000000 35 H 9.853027 7.879741 6.995996 4.191210 0.000000 36 H 8.646052 6.865141 4.864174 3.963009 5.178534 37 H 6.621964 9.745320 9.770901 5.004839 7.558299 38 H 4.582937 11.781745 11.257370 6.905172 8.589628 39 H 2.675690 14.045568 13.147792 9.024553 9.917437 40 H 2.676309 13.174788 11.220753 8.448171 7.758489 41 H 4.595884 10.705682 8.914644 6.104830 5.946109 42 H 11.092782 5.195699 2.573314 4.785296 6.272441 43 H 11.397382 4.810918 3.530595 4.753900 7.327028 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591469 2.279714 0.000000 39 H 8.314143 4.705903 2.453792 0.000000 40 H 6.590752 6.321166 4.956572 4.303199 0.000000 41 H 4.194856 4.776301 4.296273 4.955355 2.475330 42 H 2.491764 7.491307 8.824394 10.690176 8.997812 43 H 3.227700 6.971430 8.519125 10.597562 9.609845 41 42 43 41 H 0.000000 42 H 6.657801 0.000000 43 H 7.235694 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258682 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801255849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459773879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000006 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001334 -0.000000286 -0.000000081 2 9 -0.000000139 -0.000001628 0.000000082 3 9 -0.000001115 0.000001124 0.000000050 4 8 0.000001067 0.000000613 -0.000000097 5 1 0.000001191 0.000000796 -0.000000127 6 7 0.000000090 0.000002003 0.000000082 7 7 0.000000674 0.000001416 -0.000000139 8 7 0.000000326 0.000001793 -0.000000063 9 7 -0.000000004 -0.000000063 0.000000056 10 7 -0.000001042 -0.000001892 0.000000223 11 6 0.000000679 0.000001652 -0.000000061 12 6 -0.000000150 0.000002110 -0.000000132 13 6 0.000000177 0.000001668 0.000000059 14 6 0.000000386 0.000000918 -0.000000048 15 6 -0.000000020 0.000000242 0.000000107 16 6 -0.000000076 -0.000000519 -0.000000040 17 6 -0.000000708 -0.000000943 -0.000000039 18 6 -0.000001027 -0.000000673 0.000000135 19 6 -0.000001552 -0.000000495 0.000000195 20 6 -0.000001299 0.000000739 0.000000037 21 6 0.000000042 0.000000566 -0.000000034 22 6 0.000000409 0.000000023 -0.000000114 23 6 0.000001225 -0.000000680 -0.000000097 24 6 0.000000457 -0.000000676 -0.000000031 25 6 0.000000214 -0.000000866 -0.000000045 26 6 0.000000658 -0.000001235 -0.000000010 27 6 0.000000383 -0.000001349 0.000000046 28 6 -0.000000479 -0.000001378 0.000000203 29 6 -0.000000986 -0.000001160 0.000000191 30 6 -0.000000598 -0.000000782 0.000000080 31 6 -0.000000587 -0.000001919 -0.000000328 32 1 0.000001005 0.000001463 -0.000000096 33 1 -0.000000690 0.000002320 0.000000054 34 1 0.000000585 -0.000000706 -0.000000048 35 1 -0.000001644 -0.000001361 0.000000201 36 1 -0.000000398 0.000000911 0.000000039 37 1 0.000001660 -0.000001040 -0.000000153 38 1 0.000001284 -0.000001301 -0.000000097 39 1 0.000000753 -0.000001780 -0.000000074 40 1 -0.000001515 -0.000001038 0.000000109 41 1 -0.000000961 -0.000000526 0.000000072 42 1 -0.000000290 0.000001915 0.000000016 43 1 0.000000685 0.000002022 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000080 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 63 DE= -6.55D-11 DEPred=-4.17D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00131 0.00231 0.00369 0.00867 0.01067 Eigenvalues --- 0.01192 0.01444 0.01546 0.01591 0.01801 Eigenvalues --- 0.01859 0.01894 0.01981 0.02063 0.02086 Eigenvalues --- 0.02102 0.02136 0.02151 0.02161 0.02189 Eigenvalues --- 0.02205 0.02212 0.02222 0.02285 0.02377 Eigenvalues --- 0.02447 0.02493 0.02566 0.02582 0.02695 Eigenvalues --- 0.02741 0.03522 0.04536 0.05335 0.05612 Eigenvalues --- 0.05807 0.06119 0.06637 0.07188 0.07599 Eigenvalues --- 0.07640 0.08319 0.09021 0.10105 0.12221 Eigenvalues --- 0.13053 0.14383 0.15680 0.15882 0.15963 Eigenvalues --- 0.15987 0.16001 0.16009 0.16034 0.16101 Eigenvalues --- 0.16570 0.17657 0.18371 0.19600 0.21193 Eigenvalues --- 0.21975 0.22270 0.22829 0.22960 0.23853 Eigenvalues --- 0.24024 0.24242 0.24459 0.24885 0.24988 Eigenvalues --- 0.25021 0.25379 0.25968 0.26976 0.27287 Eigenvalues --- 0.28498 0.29764 0.30561 0.30772 0.31959 Eigenvalues --- 0.32321 0.33199 0.34356 0.34792 0.34987 Eigenvalues --- 0.35045 0.35184 0.35209 0.35337 0.35409 Eigenvalues --- 0.35433 0.35451 0.35603 0.35706 0.35759 Eigenvalues --- 0.35982 0.35997 0.36389 0.40222 0.40352 Eigenvalues --- 0.42046 0.42556 0.43943 0.45812 0.46359 Eigenvalues --- 0.46648 0.47840 0.48568 0.48705 0.49896 Eigenvalues --- 0.50406 0.51257 0.52186 0.52772 0.53594 Eigenvalues --- 0.54838 0.56761 0.57704 0.58114 0.63168 Eigenvalues --- 0.65023 0.66942 1.28305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.39397937D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54909 0.45091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59877 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.754111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727259 5.241066 7.313629 2 9 0 -1.081361 8.017202 3.886982 3 9 0 3.942474 9.708316 4.066142 4 8 0 3.113855 5.632725 4.849593 5 1 0 3.282099 5.418400 3.910298 6 7 0 5.206238 7.486935 0.927381 7 7 0 4.349375 6.049177 2.434121 8 7 0 4.957277 7.084189 3.061968 9 7 0 2.067202 7.504663 8.473887 10 7 0 -0.540666 9.411126 15.373774 11 6 0 4.522784 6.339694 1.157260 12 6 0 5.457095 7.928615 2.149167 13 6 0 4.960867 7.153997 4.513226 14 6 0 3.562658 6.916466 5.053990 15 6 0 2.450295 8.030527 4.955665 16 6 0 1.092431 7.559641 4.617376 17 6 0 0.153124 8.435596 4.211360 18 6 0 0.395716 9.854170 4.353646 19 6 0 1.685433 10.264671 4.333216 20 6 0 2.693500 9.394608 4.472788 21 6 0 3.119575 7.537847 6.307043 22 6 0 2.338290 6.871680 7.369267 23 6 0 1.066961 5.465412 8.879561 24 6 0 1.346027 6.720191 9.346121 25 6 0 0.942470 7.281826 10.649995 26 6 0 0.409372 6.470495 11.659584 27 6 0 0.024182 7.012976 12.874872 28 6 0 0.174488 8.386499 13.099220 29 6 0 0.712603 9.206933 12.101722 30 6 0 1.092184 8.653162 10.889155 31 6 0 -0.220930 8.953131 14.357159 32 1 0 4.143286 5.700740 0.373270 33 1 0 5.982932 8.833381 2.414352 34 1 0 0.856103 6.508100 4.713520 35 1 0 -0.443133 10.491923 4.627616 36 1 0 3.765494 8.310087 6.711941 37 1 0 0.508903 4.673421 9.356983 38 1 0 0.301308 5.402480 11.506991 39 1 0 -0.386280 6.377561 13.651178 40 1 0 0.829670 10.270178 12.277674 41 1 0 1.509275 9.282321 10.112141 42 1 0 5.360769 8.120009 4.807249 43 1 0 5.603795 6.363861 4.908918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228498 0.000000 3 F 5.950603 5.303855 0.000000 4 O 2.854386 4.920588 4.232121 0.000000 5 H 3.745883 5.078789 4.343243 0.978016 0.000000 6 N 7.611267 6.969528 4.047648 4.816629 4.108399 7 N 5.598047 5.956242 4.027202 2.744895 1.927707 8 N 5.648605 6.165736 2.987345 2.949671 2.510127 9 N 2.566249 5.587114 5.272661 4.211311 5.162830 10 N 9.354080 11.583685 12.167556 11.763937 12.726613 11 C 6.850024 6.455374 4.488426 4.014749 3.157103 12 C 6.914208 6.766037 3.022616 4.249022 3.759437 13 C 4.685913 6.135619 2.785956 2.416375 2.488791 14 C 3.358813 4.913291 2.985721 1.375207 1.905504 15 C 3.723422 3.689831 2.415124 2.490185 2.933922 16 C 3.612282 2.338420 3.611566 2.802335 3.143170 17 C 4.723029 1.343215 4.000010 4.126664 4.357131 18 C 5.640500 2.402911 3.561379 5.045279 5.310726 19 C 5.841337 3.592407 2.339892 4.874624 5.120013 20 C 5.124052 4.060786 1.350449 3.804004 4.058703 21 C 2.868269 4.871790 3.226412 2.398684 3.203570 22 C 1.742228 5.013237 4.640102 2.912948 3.868755 23 C 1.714196 6.004395 7.031345 4.523097 5.440829 24 C 2.542474 6.113644 6.599137 4.952430 5.915336 25 C 3.988976 7.097535 7.631186 6.409298 7.373583 26 C 4.704853 8.063989 8.979235 7.375097 8.331320 27 C 6.080096 9.111140 10.010575 8.709551 9.670589 28 C 6.765937 9.304776 9.876306 9.180386 10.144118 29 C 6.299481 8.492097 8.674906 8.434118 9.383747 30 C 4.982981 7.359291 7.469338 7.048865 7.997740 31 C 8.196718 10.547080 11.126961 10.608472 11.571622 32 H 7.363224 6.708882 5.453282 4.593672 3.651291 33 H 7.417439 7.262164 2.767199 4.940264 4.603743 34 H 3.020738 2.591200 4.492902 2.425333 2.778141 35 H 6.284646 2.660849 4.490306 6.026047 6.335025 36 H 3.733005 5.617666 2.997768 3.325845 4.055209 37 H 2.445794 6.605356 8.070476 5.293638 6.157271 38 H 4.432119 8.173927 9.336196 7.230794 8.160583 39 H 6.776666 9.925275 11.031997 9.501243 10.452834 40 H 7.123158 8.895597 8.799688 9.049855 9.978334 41 H 4.920460 6.860358 6.531159 6.602169 7.519018 42 H 5.269976 6.508341 2.254666 3.352163 3.524780 43 H 4.697961 6.961982 3.828267 2.595743 2.698408 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173348 6.618575 6.149651 0.000000 10 N 15.666132 14.235512 13.682930 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400698 12 C 1.323167 2.200120 1.340179 7.188408 14.596617 13 C 3.609618 2.432535 1.452941 4.917632 12.381962 14 C 4.478358 2.869639 2.437467 3.778632 11.382378 15 C 4.910986 3.726987 3.281250 3.577874 10.926523 16 C 5.526731 4.201879 4.193135 3.978175 11.036081 17 C 6.100691 5.144132 5.121258 4.764396 11.226420 18 C 6.362720 5.813257 5.490816 5.028960 11.068709 19 C 5.631305 5.336060 4.736718 4.990847 11.295042 20 C 4.745838 4.253233 3.528900 4.469109 11.370646 21 C 5.770401 4.327594 3.756790 2.409109 9.955508 22 C 7.078246 5.392276 5.045500 1.301669 8.877461 23 C 9.190067 7.256632 7.183271 2.307292 7.767106 24 C 9.293240 7.566115 7.257010 1.377055 6.865373 25 C 10.618428 8.979254 8.586960 2.459699 5.389592 26 C 11.799290 10.040433 9.745720 3.737187 4.831676 27 C 13.031535 11.342199 10.983332 4.876920 3.509229 28 C 13.201568 11.689187 11.194530 5.074810 2.595169 29 C 12.166226 10.800928 10.209821 4.230112 3.509801 30 C 10.840778 9.427493 8.869355 2.846616 4.832445 31 C 14.558943 13.095016 12.565353 6.476611 1.159956 32 H 2.151139 2.100235 3.131391 8.554780 16.146872 33 H 2.151106 3.228110 2.128626 7.335967 14.520253 34 H 5.849499 4.196334 4.458602 4.074342 11.136406 35 H 7.391691 6.893297 6.574826 5.478988 10.800812 36 H 6.017845 4.873640 4.030567 2.576308 9.735639 37 H 10.051816 8.035418 8.076327 3.350236 7.729762 38 H 11.846158 9.956005 9.789005 4.091121 5.632954 39 H 13.942811 12.180174 11.882100 5.839030 3.491946 40 H 12.479181 11.273895 10.588527 4.862958 3.493082 41 H 10.062344 8.801782 8.150180 2.480972 5.648330 42 H 3.934214 3.308020 2.069235 4.966938 12.171499 43 H 4.155957 2.792349 2.085205 5.149556 12.512132 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054505 3.612663 1.517840 0.000000 15 C 4.645644 4.114324 2.695743 1.577388 0.000000 16 C 5.022748 5.027772 3.891040 2.589657 1.476471 17 C 5.728373 5.713299 4.984778 3.826578 2.448482 18 C 6.292941 5.846798 5.306317 4.376083 2.812364 19 C 5.791606 4.944963 4.520748 3.905632 2.442100 20 C 4.865337 3.896898 3.187935 2.689687 1.467322 21 C 5.470360 4.785879 2.599130 1.467167 1.586472 22 C 6.606365 6.171993 3.887748 2.619464 2.679729 23 C 8.505352 8.404692 6.089228 4.792604 4.887780 24 C 8.791701 8.375996 6.050796 4.834704 4.713013 25 C 10.189125 9.646982 7.336470 6.189842 5.937970 26 C 11.279897 10.865250 8.500218 7.333210 7.179248 27 C 12.569533 12.058014 9.711224 8.584656 8.344776 28 C 12.872742 12.166317 9.906956 8.852481 8.463067 29 C 11.938165 11.099444 8.935746 7.939747 7.447794 30 C 10.575014 9.796163 7.607014 6.570274 6.118696 31 C 14.267803 13.502765 11.269024 10.247560 9.817063 32 H 1.080241 3.137408 4.463142 4.870755 5.412251 33 H 3.151316 1.079551 2.875800 4.062017 4.425198 34 H 5.110763 5.455538 4.160095 2.758282 2.217626 35 H 7.344707 6.893907 6.352799 5.386283 3.812874 36 H 5.942257 4.881182 2.756775 2.175344 2.211879 37 H 9.280257 9.329175 7.031019 5.733448 5.866070 38 H 11.216781 10.978724 8.584408 7.387136 7.378662 39 H 13.423797 12.994117 10.615885 9.476084 9.294644 40 H 12.359264 11.379044 9.330811 8.420108 7.826512 41 H 9.895968 8.990370 6.913110 5.949667 5.389040 42 H 4.146584 2.666704 1.086070 2.177752 2.915629 43 H 3.904370 3.175877 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639084 3.741347 4.074373 3.659006 2.644540 22 C 3.098122 4.146464 4.665063 4.599589 3.857581 23 C 4.748964 5.607958 6.340006 6.639627 6.124039 24 C 4.809367 5.543591 5.970739 6.148800 5.719927 25 C 6.040874 6.588647 6.823482 7.025030 6.759278 26 C 7.158596 7.707355 8.051470 8.348639 8.088122 27 C 8.344234 8.780485 8.990090 9.289412 9.131947 28 C 8.571347 8.888021 8.870629 9.091387 9.043065 29 C 7.672892 7.947691 7.781518 7.900310 7.884149 30 C 6.366395 6.747008 6.681344 6.777111 6.654601 31 C 9.926233 10.165874 10.062922 10.287555 10.314533 32 H 5.547582 6.175092 6.865759 6.523164 5.705487 33 H 5.512961 6.113439 6.001654 4.919261 3.920778 34 H 1.082050 2.112246 3.396711 3.865778 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477878 4.395210 4.393307 3.715559 2.709088 37 H 5.579843 6.384198 7.203218 7.608189 7.135645 38 H 7.262645 7.902404 8.425960 8.776090 8.434434 39 H 9.230031 9.676603 9.957030 10.306602 10.140536 40 H 8.129958 8.299930 7.946798 7.990418 8.071972 41 H 5.773545 6.113535 5.892986 5.864471 5.763445 42 H 4.309150 5.251119 5.278714 4.281632 2.975028 43 H 4.676247 5.872689 6.294018 5.558894 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367489 0.000000 25 C 4.864829 3.588831 2.539546 1.475933 0.000000 26 C 6.093778 4.721069 3.028390 2.508343 1.400615 27 C 7.279651 5.973839 4.409632 3.779561 2.421903 28 C 7.451672 6.309443 5.209105 4.270227 2.794423 29 C 6.492893 5.521992 4.950442 3.765428 2.422063 30 C 5.133223 4.137157 3.768402 2.486315 1.400062 31 C 8.829856 7.727398 6.620191 5.705425 4.229636 32 H 6.295444 7.319363 9.048543 9.453887 10.879160 33 H 5.003026 6.456228 8.792549 8.603249 9.779540 34 H 2.953473 3.063015 4.299716 4.663261 5.987307 35 H 4.923407 5.325329 6.754646 6.300107 6.963739 36 H 1.085130 2.130259 4.480272 3.914140 4.953287 37 H 4.931803 3.482817 1.080098 2.211371 2.943405 38 H 6.288234 4.840311 2.737440 2.738095 2.162747 39 H 8.220316 6.865118 5.070726 4.653150 3.404464 40 H 6.953972 6.157775 5.889759 4.632822 3.404749 41 H 4.484977 3.744571 4.035305 2.679169 2.147681 42 H 2.758849 4.154232 6.485938 6.219245 7.373032 43 H 3.082912 4.120038 6.095578 6.159897 7.451884 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912830 13.227964 13.598325 12.712968 11.340628 33 H 11.050888 12.175511 12.169804 11.034539 9.786428 34 H 6.960516 8.219165 8.620495 7.867008 6.541826 35 H 8.145380 8.963185 8.751133 7.671322 6.704111 36 H 6.255144 7.325411 7.327926 6.258931 4.971258 37 H 2.922559 4.252531 5.282340 5.303566 4.304196 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736079 9.783932 8.717580 7.449473 43 H 8.518503 9.747300 10.032422 9.151133 7.833183 31 32 33 34 35 31 C 0.000000 32 H 15.005784 0.000000 33 H 13.458562 4.166984 0.000000 34 H 10.006895 5.504105 6.080912 0.000000 35 H 9.852982 7.879729 6.995972 4.191210 0.000000 36 H 8.646065 6.865141 4.864169 3.963004 5.178548 37 H 6.621958 9.745318 9.770896 5.004833 7.558324 38 H 4.582937 11.781744 11.257355 6.905175 8.589670 39 H 2.675689 14.045565 13.147783 9.024538 9.917454 40 H 2.676309 13.174773 11.220768 8.448098 7.758388 41 H 4.595884 10.705668 8.914657 6.104755 5.946011 42 H 11.092801 5.195699 2.573314 4.785295 6.272442 43 H 11.397411 4.810916 3.530600 4.753900 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591455 2.279727 0.000000 39 H 8.314139 4.705907 2.453793 0.000000 40 H 6.590782 6.321157 4.956572 4.303199 0.000000 41 H 4.194893 4.776292 4.296273 4.955355 2.475331 42 H 2.491763 7.491306 8.824379 10.690173 8.997853 43 H 3.227698 6.971427 8.519108 10.597561 9.609899 41 42 43 41 H 0.000000 42 H 6.657842 0.000000 43 H 7.235746 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258693 0.0643703 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8808790726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8467308554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000011 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 496. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1045 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1933 34. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001310 -0.000000240 -0.000000142 2 9 -0.000000340 -0.000001683 0.000000025 3 9 -0.000001232 0.000001162 0.000000114 4 8 0.000001031 0.000000505 -0.000000060 5 1 0.000001177 0.000000754 -0.000000161 6 7 -0.000000024 0.000001966 -0.000000052 7 7 0.000000896 0.000001496 -0.000000065 8 7 0.000000310 0.000001742 0.000000002 9 7 0.000000093 -0.000000212 -0.000000041 10 7 -0.000000962 -0.000001974 0.000000089 11 6 0.000000712 0.000001630 -0.000000166 12 6 -0.000000267 0.000002093 0.000000102 13 6 0.000000216 0.000001623 -0.000000037 14 6 0.000000523 0.000001381 -0.000000038 15 6 -0.000000534 -0.000000113 -0.000000011 16 6 0.000000051 -0.000000434 -0.000000033 17 6 -0.000000254 -0.000000962 0.000000054 18 6 -0.000001385 -0.000000935 0.000000107 19 6 -0.000001577 -0.000000020 0.000000124 20 6 -0.000000802 0.000000410 0.000000136 21 6 -0.000000105 0.000000518 0.000000136 22 6 0.000000465 0.000000123 -0.000000029 23 6 0.000001170 -0.000000733 -0.000000089 24 6 0.000000526 -0.000000512 -0.000000082 25 6 0.000000193 -0.000000892 -0.000000000 26 6 0.000000597 -0.000001212 -0.000000033 27 6 0.000000367 -0.000001499 -0.000000077 28 6 -0.000000422 -0.000001395 0.000000098 29 6 -0.000000892 -0.000001140 0.000000132 30 6 -0.000000533 -0.000000791 0.000000065 31 6 -0.000000750 -0.000001701 0.000000083 32 1 0.000001035 0.000001437 -0.000000125 33 1 -0.000000719 0.000002383 0.000000031 34 1 0.000000597 -0.000000557 -0.000000064 35 1 -0.000001605 -0.000001328 0.000000175 36 1 -0.000000421 0.000000943 0.000000001 37 1 0.000001644 -0.000001086 -0.000000141 38 1 0.000001207 -0.000001285 -0.000000119 39 1 0.000000680 -0.000001786 -0.000000052 40 1 -0.000001445 -0.000001029 0.000000150 41 1 -0.000000912 -0.000000539 0.000000085 42 1 -0.000000289 0.000001874 0.000000019 43 1 0.000000672 0.000002015 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000048 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 64 DE= 3.91D-11 DEPred=-3.75D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00074 0.00168 0.00309 0.00949 0.01071 Eigenvalues --- 0.01211 0.01477 0.01573 0.01589 0.01803 Eigenvalues --- 0.01860 0.01897 0.02012 0.02074 0.02088 Eigenvalues --- 0.02104 0.02151 0.02153 0.02181 0.02196 Eigenvalues --- 0.02207 0.02212 0.02224 0.02290 0.02381 Eigenvalues --- 0.02447 0.02505 0.02568 0.02606 0.02713 Eigenvalues --- 0.02781 0.03541 0.04973 0.05341 0.05635 Eigenvalues --- 0.05852 0.06208 0.06687 0.07297 0.07701 Eigenvalues --- 0.07740 0.08372 0.09008 0.09957 0.12264 Eigenvalues --- 0.12994 0.14641 0.15688 0.15888 0.15968 Eigenvalues --- 0.15994 0.16002 0.16009 0.16035 0.16102 Eigenvalues --- 0.16620 0.17678 0.18375 0.19644 0.21216 Eigenvalues --- 0.21991 0.22382 0.22816 0.22949 0.23861 Eigenvalues --- 0.24027 0.24253 0.24530 0.24893 0.24996 Eigenvalues --- 0.25043 0.25413 0.25980 0.27120 0.27289 Eigenvalues --- 0.28530 0.30047 0.30695 0.30913 0.32038 Eigenvalues --- 0.32358 0.33198 0.34407 0.34794 0.34992 Eigenvalues --- 0.35070 0.35187 0.35223 0.35336 0.35418 Eigenvalues --- 0.35442 0.35453 0.35591 0.35697 0.35771 Eigenvalues --- 0.35981 0.36003 0.36453 0.40276 0.40614 Eigenvalues --- 0.42050 0.42558 0.44036 0.45824 0.46535 Eigenvalues --- 0.46680 0.47838 0.48607 0.48848 0.49965 Eigenvalues --- 0.50693 0.51173 0.52312 0.52864 0.53600 Eigenvalues --- 0.54949 0.56742 0.57721 0.58170 0.63129 Eigenvalues --- 0.64995 0.67305 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.87928984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55843 0.44157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 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0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.222355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727248 5.241071 7.313625 2 9 0 -1.081369 8.017186 3.886975 3 9 0 3.942456 9.708317 4.066120 4 8 0 3.113859 5.632726 4.849596 5 1 0 3.282102 5.418402 3.910301 6 7 0 5.206263 7.486930 0.927386 7 7 0 4.349378 6.049184 2.434125 8 7 0 4.957282 7.084194 3.061972 9 7 0 2.067197 7.504666 8.473886 10 7 0 -0.540646 9.411123 15.373783 11 6 0 4.522800 6.339695 1.157264 12 6 0 5.457114 7.928612 2.149172 13 6 0 4.960865 7.154007 4.513231 14 6 0 3.562654 6.916471 5.053989 15 6 0 2.450287 8.030525 4.955656 16 6 0 1.092425 7.559632 4.617365 17 6 0 0.153114 8.435584 4.211353 18 6 0 0.395700 9.854159 4.353645 19 6 0 1.685415 10.264663 4.333212 20 6 0 2.693486 9.394606 4.472777 21 6 0 3.119565 7.537854 6.307040 22 6 0 2.338282 6.871685 7.369264 23 6 0 1.066954 5.465416 8.879558 24 6 0 1.346023 6.720194 9.346120 25 6 0 0.942470 7.281827 10.649996 26 6 0 0.409353 6.470499 11.659578 27 6 0 0.024169 7.012979 12.874868 28 6 0 0.174498 8.386498 13.099225 29 6 0 0.712632 9.206929 12.101735 30 6 0 1.092207 8.653159 10.889165 31 6 0 -0.220914 8.953129 14.357166 32 1 0 4.143303 5.700741 0.373273 33 1 0 5.982956 8.833376 2.414358 34 1 0 0.856103 6.508090 4.713504 35 1 0 -0.443151 10.491908 4.627625 36 1 0 3.765477 8.310099 6.711937 37 1 0 0.508897 4.673424 9.356980 38 1 0 0.301269 5.402487 11.506977 39 1 0 -0.386308 6.377566 13.651168 40 1 0 0.829717 10.270171 12.277694 41 1 0 1.509312 9.282316 10.112157 42 1 0 5.360761 8.120021 4.807252 43 1 0 5.603794 6.363875 4.908928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228487 0.000000 3 F 5.950606 5.303851 0.000000 4 O 2.854386 4.920592 4.232121 0.000000 5 H 3.745881 5.078790 4.343238 0.978016 0.000000 6 N 7.611273 6.969553 4.047644 4.816634 4.108404 7 N 5.598047 5.956242 4.027188 2.744895 1.927708 8 N 5.648607 6.165745 2.987340 2.949672 2.510130 9 N 2.566249 5.587119 5.272673 4.211311 5.162829 10 N 9.354081 11.583704 12.167571 11.763937 12.726612 11 C 6.850026 6.455386 4.488414 4.014752 3.157107 12 C 6.914213 6.766060 3.022619 4.249027 3.759443 13 C 4.685915 6.135623 2.785959 2.416375 2.488794 14 C 3.358814 4.913293 2.985722 1.375207 1.905504 15 C 3.723419 3.689831 2.415125 2.490183 2.933917 16 C 3.612276 2.338420 3.611564 2.802337 3.143166 17 C 4.723018 1.343215 4.000007 4.126666 4.357130 18 C 5.640485 2.402912 3.561379 5.045280 5.310726 19 C 5.841325 3.592405 2.339892 4.874622 5.120011 20 C 5.124049 4.060786 1.350448 3.804004 4.058700 21 C 2.868269 4.871788 3.226419 2.398685 3.203569 22 C 1.742228 5.013235 4.640109 2.912948 3.868753 23 C 1.714196 6.004391 7.031352 4.523097 5.440828 24 C 2.542474 6.113647 6.599147 4.952429 5.915335 25 C 3.988977 7.097543 7.631198 6.409298 7.373583 26 C 4.704854 8.063984 8.979247 7.375098 8.331320 27 C 6.080096 9.111140 10.010588 8.709551 9.670588 28 C 6.765938 9.304792 9.876320 9.180386 10.144118 29 C 6.299482 8.492126 8.674921 8.434117 9.383747 30 C 4.982982 7.359318 7.469352 7.048864 7.997740 31 C 8.196718 10.547098 11.126976 10.608472 11.571621 32 H 7.363226 6.708891 5.453267 4.593675 3.651294 33 H 7.417447 7.262194 2.767215 4.940270 4.603749 34 H 3.020738 2.591200 4.492898 2.425334 2.778134 35 H 6.284625 2.660852 4.490306 6.026046 6.335023 36 H 3.733006 5.617662 2.997779 3.325845 4.055210 37 H 2.445794 6.605350 8.070482 5.293638 6.157270 38 H 4.432119 8.173908 9.336207 7.230795 8.160583 39 H 6.776666 9.925267 11.032010 9.501244 10.452834 40 H 7.123159 8.895637 8.799703 9.049853 9.978333 41 H 4.920461 6.860399 6.531174 6.602168 7.519018 42 H 5.269978 6.508343 2.254673 3.352164 3.524782 43 H 4.697964 6.961985 3.828271 2.595742 2.698413 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173355 6.618572 6.149650 0.000000 10 N 15.666138 14.235510 13.682927 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400701 12 C 1.323167 2.200120 1.340179 7.188413 14.596620 13 C 3.609618 2.432536 1.452941 4.917629 12.381955 14 C 4.478362 2.869636 2.437467 3.778632 11.382378 15 C 4.910994 3.726980 3.281250 3.577880 10.926532 16 C 5.526744 4.201872 4.193138 3.978185 11.036099 17 C 6.100714 5.144130 5.121266 4.764400 11.226434 18 C 6.362747 5.813258 5.490825 5.028957 11.068716 19 C 5.631325 5.336056 4.736723 4.990844 11.295048 20 C 4.745849 4.253226 3.528901 4.469114 11.370656 21 C 5.770406 4.327592 3.756791 2.409108 9.955507 22 C 7.078251 5.392273 5.045501 1.301669 8.877461 23 C 9.190073 7.256632 7.183272 2.307292 7.767107 24 C 9.293246 7.566113 7.257010 1.377055 6.865373 25 C 10.618434 8.979252 8.586959 2.459699 5.389592 26 C 11.799297 10.040432 9.745722 3.737188 4.831676 27 C 13.031542 11.342198 10.983333 4.876921 3.509229 28 C 13.201574 11.689184 11.194528 5.074810 2.595169 29 C 12.166232 10.800924 10.209817 4.230110 3.509801 30 C 10.840784 9.427489 8.869352 2.846614 4.832445 31 C 14.558949 13.095014 12.565351 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146877 33 H 2.151106 3.228110 2.128626 7.335975 14.520258 34 H 5.849506 4.196324 4.458601 4.074357 11.136430 35 H 7.391721 6.893299 6.574835 5.478977 10.800811 36 H 6.017849 4.873638 4.030568 2.576305 9.735633 37 H 10.051822 8.035418 8.076328 3.350236 7.729764 38 H 11.846165 9.956006 9.789009 4.091124 5.632954 39 H 13.942818 12.180173 11.882102 5.839032 3.491946 40 H 12.479187 11.273891 10.588521 4.862955 3.493082 41 H 10.062350 8.801778 8.150174 2.480969 5.648330 42 H 3.934213 3.308019 2.069235 4.966935 12.171489 43 H 4.155955 2.792354 2.085205 5.149549 12.512117 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481023 2.536740 0.000000 14 C 4.054506 3.612668 1.517839 0.000000 15 C 4.645643 4.114335 2.695742 1.577385 0.000000 16 C 5.022750 5.027786 3.891041 2.589657 1.476472 17 C 5.728383 5.713321 4.984781 3.826578 2.448483 18 C 6.292954 5.846824 5.306319 4.376081 2.812364 19 C 5.791612 4.944985 4.520748 3.905629 2.442098 20 C 4.865337 3.896912 3.187935 2.689686 1.467323 21 C 5.470361 4.785885 2.599130 1.467168 1.586472 22 C 6.606366 6.171999 3.887747 2.619464 2.679731 23 C 8.505355 8.404697 6.089228 4.792605 4.887781 24 C 8.791704 8.376002 6.050793 4.834704 4.713018 25 C 10.189128 9.646986 7.336465 6.189842 5.937976 26 C 11.279900 10.865256 8.500219 7.333212 7.179251 27 C 12.569536 12.058020 9.711222 8.584658 8.344781 28 C 12.872746 12.166321 9.906950 8.852480 8.463076 29 C 11.938168 11.099446 8.935736 7.939745 7.447806 30 C 10.575017 9.796165 7.607004 6.570272 6.118708 31 C 14.267806 13.502769 11.269017 10.247559 9.817072 32 H 1.080241 3.137408 4.463142 4.870755 5.412248 33 H 3.151316 1.079551 2.875799 4.062024 4.425214 34 H 5.110760 5.455547 4.160095 2.758283 2.217627 35 H 7.344722 6.893935 6.352799 5.386279 3.812872 36 H 5.942257 4.881187 2.756775 2.175345 2.211879 37 H 9.280260 9.329180 7.031018 5.733448 5.866070 38 H 11.216784 10.978732 8.584413 7.387140 7.378663 39 H 13.423801 12.994123 10.615885 9.476086 9.294648 40 H 12.359267 11.379045 9.330797 8.420105 7.826526 41 H 9.895971 8.990372 6.913096 5.949664 5.389055 42 H 4.146583 2.666703 1.086070 2.177751 2.915629 43 H 3.904371 3.175873 1.092814 2.119589 3.567143 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783805 2.389211 1.353623 0.000000 20 C 2.439555 2.727922 2.346317 1.338912 0.000000 21 C 2.639085 3.741344 4.074366 3.658999 2.644540 22 C 3.098125 4.146461 4.665054 4.599581 3.857582 23 C 4.748966 5.607953 6.339995 6.639618 6.124039 24 C 4.809375 5.543593 5.970733 6.148796 5.719930 25 C 6.040885 6.588653 6.823480 7.025029 6.759284 26 C 7.158600 7.707351 8.051459 8.348632 8.088125 27 C 8.344241 8.780485 8.990082 9.289407 9.131951 28 C 8.571362 8.888034 8.870633 9.091390 9.043074 29 C 7.672915 7.947714 7.781532 7.900320 7.884161 30 C 6.366418 6.747030 6.681358 6.777121 6.654613 31 C 9.926249 10.165888 10.062927 10.287559 10.314542 32 H 5.547580 6.175098 6.865768 6.523167 5.705484 33 H 5.512981 6.113468 6.001689 4.919293 3.920801 34 H 1.082050 2.112245 3.396711 3.865776 3.430146 35 H 3.310036 2.181119 1.088787 2.160812 3.326641 36 H 3.477878 4.395206 4.393297 3.715550 2.709087 37 H 5.579844 6.384192 7.203207 7.608180 7.135645 38 H 7.262641 7.902389 8.425940 8.776077 8.434434 39 H 9.230034 9.676596 9.957016 10.306594 10.140538 40 H 8.129986 8.299962 7.946823 7.990435 8.071987 41 H 5.773575 6.113568 5.893012 5.864489 5.763461 42 H 4.309151 5.251121 5.278715 4.281632 2.975029 43 H 4.676248 5.872692 6.294018 5.558893 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451671 6.309444 5.209107 4.270227 2.794424 29 C 6.492890 5.521991 4.950443 3.765428 2.422063 30 C 5.133220 4.137156 3.768403 2.486315 1.400062 31 C 8.829855 7.727398 6.620192 5.705425 4.229637 32 H 6.295444 7.319365 9.048546 9.453890 10.879163 33 H 5.003036 6.456236 8.792556 8.603256 9.779547 34 H 2.953478 3.063024 4.299725 4.663275 5.987325 35 H 4.923394 5.325314 6.754626 6.300092 6.963728 36 H 1.085130 2.130258 4.480271 3.914138 4.953284 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288237 4.840314 2.737438 2.738095 2.162747 39 H 8.220318 6.865120 5.070725 4.653150 3.404464 40 H 6.953968 6.157773 5.889761 4.632822 3.404749 41 H 4.484972 3.744569 4.035307 2.679169 2.147681 42 H 2.758849 4.154231 6.485938 6.219242 7.373027 43 H 3.082911 4.120036 6.095577 6.159891 7.451875 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912832 13.227967 13.598330 12.712973 11.340632 33 H 11.050897 12.175519 12.169810 11.034543 9.786433 34 H 6.960527 8.219178 8.620518 7.867037 6.541854 35 H 8.145357 8.963166 8.751129 7.671332 6.704119 36 H 6.255146 7.325410 7.327921 6.258921 4.971247 37 H 2.922558 4.252531 5.282342 5.303570 4.304199 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736077 9.783924 8.717566 7.449461 43 H 8.518501 9.747296 10.032409 9.151115 7.833165 31 32 33 34 35 31 C 0.000000 32 H 15.005789 0.000000 33 H 13.458567 4.166984 0.000000 34 H 10.006918 5.504099 6.080925 0.000000 35 H 9.852980 7.879743 6.996008 4.191209 0.000000 36 H 8.646059 6.865141 4.864177 3.963008 5.178532 37 H 6.621961 9.745321 9.770902 5.004840 7.558303 38 H 4.582937 11.781746 11.257366 6.905178 8.589636 39 H 2.675689 14.045568 13.147792 9.024548 9.917428 40 H 2.676309 13.174779 11.220769 8.448131 7.758410 41 H 4.595884 10.705674 8.914659 6.104790 5.946034 42 H 11.092792 5.195699 2.573314 4.785296 6.272440 43 H 11.397398 4.810919 3.530592 4.753900 7.327027 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591461 2.279722 0.000000 39 H 8.314141 4.705905 2.453792 0.000000 40 H 6.590769 6.321161 4.956572 4.303199 0.000000 41 H 4.194876 4.776296 4.296273 4.955355 2.475330 42 H 2.491764 7.491305 8.824385 10.690174 8.997835 43 H 3.227699 6.971426 8.519114 10.597560 9.609875 41 42 43 41 H 0.000000 42 H 6.657823 0.000000 43 H 7.235722 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258688 0.0643702 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8804611676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8463129613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000008 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001361 -0.000000243 -0.000000099 2 9 -0.000000227 -0.000001653 0.000000036 3 9 -0.000001263 0.000001132 0.000000217 4 8 0.000001031 0.000000604 -0.000000111 5 1 0.000001195 0.000000759 -0.000000127 6 7 -0.000000117 0.000002104 -0.000000081 7 7 0.000001060 0.000001405 -0.000000047 8 7 0.000000298 0.000001690 -0.000000024 9 7 -0.000000010 -0.000000109 0.000000032 10 7 -0.000000973 -0.000001997 0.000000003 11 6 0.000000684 0.000001628 -0.000000069 12 6 -0.000000323 0.000002106 0.000000054 13 6 0.000000302 0.000001677 -0.000000111 14 6 0.000000538 0.000000942 0.000000040 15 6 -0.000000388 0.000000396 -0.000000142 16 6 0.000000087 -0.000000543 0.000000071 17 6 -0.000000596 -0.000000852 0.000000088 18 6 -0.000001316 -0.000001100 0.000000106 19 6 -0.000001257 0.000000050 0.000000156 20 6 -0.000001070 0.000000299 0.000000039 21 6 0.000000027 0.000000523 0.000000014 22 6 0.000000418 0.000000012 -0.000000075 23 6 0.000001150 -0.000000679 -0.000000103 24 6 0.000000533 -0.000000612 -0.000000017 25 6 0.000000192 -0.000000893 0.000000002 26 6 0.000000699 -0.000001220 -0.000000077 27 6 0.000000379 -0.000001728 -0.000000074 28 6 -0.000000396 -0.000001482 -0.000000061 29 6 -0.000000854 -0.000000985 -0.000000108 30 6 -0.000000608 -0.000000814 0.000000038 31 6 -0.000000829 -0.000001552 0.000000454 32 1 0.000001030 0.000001449 -0.000000113 33 1 -0.000000741 0.000002400 0.000000036 34 1 0.000000585 -0.000000628 -0.000000006 35 1 -0.000001688 -0.000001296 0.000000074 36 1 -0.000000411 0.000000918 0.000000009 37 1 0.000001646 -0.000001048 -0.000000154 38 1 0.000001298 -0.000001275 -0.000000071 39 1 0.000000748 -0.000001791 -0.000000002 40 1 -0.000001538 -0.000000987 0.000000143 41 1 -0.000000990 -0.000000527 0.000000099 42 1 -0.000000305 0.000001889 0.000000022 43 1 0.000000640 0.000002030 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000094 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 65 DE= 6.82D-12 DEPred=-1.22D-11 R=-5.58D-01 Trust test=-5.58D-01 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00162 0.00239 0.00319 0.00835 0.01063 Eigenvalues --- 0.01170 0.01444 0.01534 0.01592 0.01800 Eigenvalues --- 0.01860 0.01891 0.01958 0.02055 0.02086 Eigenvalues --- 0.02100 0.02121 0.02151 0.02161 0.02190 Eigenvalues --- 0.02205 0.02212 0.02223 0.02288 0.02375 Eigenvalues --- 0.02443 0.02490 0.02562 0.02574 0.02697 Eigenvalues --- 0.02746 0.03521 0.04421 0.05383 0.05635 Eigenvalues --- 0.05809 0.06132 0.06637 0.07171 0.07612 Eigenvalues --- 0.07696 0.08318 0.09005 0.10033 0.12193 Eigenvalues --- 0.13034 0.14286 0.15667 0.15882 0.15959 Eigenvalues --- 0.15984 0.16001 0.16009 0.16035 0.16100 Eigenvalues --- 0.16589 0.17653 0.18371 0.19623 0.21174 Eigenvalues --- 0.21964 0.22293 0.22818 0.22948 0.23846 Eigenvalues --- 0.24034 0.24239 0.24429 0.24900 0.24986 Eigenvalues --- 0.25021 0.25323 0.25969 0.26972 0.27316 Eigenvalues --- 0.28540 0.29640 0.30522 0.30816 0.31912 Eigenvalues --- 0.32299 0.33193 0.34350 0.34795 0.34985 Eigenvalues --- 0.35057 0.35184 0.35210 0.35336 0.35403 Eigenvalues --- 0.35429 0.35448 0.35593 0.35696 0.35756 Eigenvalues --- 0.35982 0.35998 0.36352 0.40214 0.40652 Eigenvalues --- 0.42051 0.42555 0.43861 0.45811 0.46270 Eigenvalues --- 0.46648 0.47841 0.48512 0.48696 0.49901 Eigenvalues --- 0.50310 0.51208 0.52222 0.52777 0.53618 Eigenvalues --- 0.54906 0.56761 0.57674 0.58110 0.63055 Eigenvalues --- 0.65054 0.66993 1.28238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.78151444D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38021 0.61979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 -0.00000 0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00001 0.00001 2.98083 R22 2.77255 0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 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-0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.831076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727237 5.241075 7.313624 2 9 0 -1.081349 8.017178 3.886926 3 9 0 3.942477 9.708324 4.066172 4 8 0 3.113859 5.632727 4.849601 5 1 0 3.282114 5.418397 3.910309 6 7 0 5.206217 7.486948 0.927390 7 7 0 4.349401 6.049166 2.434134 8 7 0 4.957279 7.084194 3.061978 9 7 0 2.067196 7.504665 8.473891 10 7 0 -0.540631 9.411117 15.373795 11 6 0 4.522795 6.339689 1.157272 12 6 0 5.457069 7.928634 2.149175 13 6 0 4.960868 7.154003 4.513236 14 6 0 3.562657 6.916470 5.053996 15 6 0 2.450289 8.030528 4.955661 16 6 0 1.092433 7.559633 4.617358 17 6 0 0.153128 8.435580 4.211319 18 6 0 0.395711 9.854156 4.353596 19 6 0 1.685426 10.264667 4.333188 20 6 0 2.693493 9.394608 4.472786 21 6 0 3.119564 7.537853 6.307045 22 6 0 2.338279 6.871685 7.369267 23 6 0 1.066943 5.465419 8.879558 24 6 0 1.346018 6.720195 9.346122 25 6 0 0.942469 7.281827 10.650000 26 6 0 0.409349 6.470499 11.659580 27 6 0 0.024169 7.012977 12.874873 28 6 0 0.174505 8.386495 13.099233 29 6 0 0.712642 9.206925 12.101745 30 6 0 1.092214 8.653157 10.889173 31 6 0 -0.220902 8.953125 14.357177 32 1 0 4.143310 5.700725 0.373283 33 1 0 5.982883 8.833415 2.414357 34 1 0 0.856107 6.508093 4.713507 35 1 0 -0.443148 10.491907 4.627543 36 1 0 3.765477 8.310098 6.711942 37 1 0 0.508882 4.673429 9.356978 38 1 0 0.301260 5.402488 11.506977 39 1 0 -0.386311 6.377564 13.651171 40 1 0 0.829733 10.270167 12.277707 41 1 0 1.509321 9.282314 10.112166 42 1 0 5.360768 8.120015 4.807259 43 1 0 5.603795 6.363868 4.908928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228496 0.000000 3 F 5.950592 5.303860 0.000000 4 O 2.854387 4.920581 4.232122 0.000000 5 H 3.745883 5.078782 4.343254 0.978016 0.000000 6 N 7.611257 6.969468 4.047654 4.816621 4.108392 7 N 5.598051 5.956234 4.027229 2.744898 1.927709 8 N 5.648606 6.165714 2.987355 2.949669 2.510124 9 N 2.566248 5.587151 5.272644 4.211310 5.162831 10 N 9.354081 11.583765 12.167536 11.763936 12.726615 11 C 6.850020 6.455340 4.488449 4.014746 3.157100 12 C 6.914200 6.765984 3.022609 4.249014 3.759430 13 C 4.685919 6.135611 2.785954 2.416374 2.488788 14 C 3.358814 4.913289 2.985718 1.375207 1.905505 15 C 3.723418 3.689829 2.415123 2.490185 2.933926 16 C 3.612276 2.338420 3.611569 2.802332 3.143170 17 C 4.723027 1.343215 4.000013 4.126659 4.357127 18 C 5.640500 2.402910 3.561380 5.045276 5.310724 19 C 5.841338 3.592409 2.339892 4.874625 5.120018 20 C 5.124047 4.060786 1.350449 3.804004 4.058709 21 C 2.868269 4.871797 3.226398 2.398683 3.203570 22 C 1.742228 5.013254 4.640087 2.912947 3.868755 23 C 1.714196 6.004415 7.031331 4.523097 5.440830 24 C 2.542474 6.113682 6.599120 4.952429 5.915337 25 C 3.988977 7.097588 7.631168 6.409298 7.373584 26 C 4.704854 8.064028 8.979218 7.375097 8.331321 27 C 6.080096 9.111190 10.010556 8.709550 9.670589 28 C 6.765938 9.304847 9.876287 9.180385 10.144120 29 C 6.299482 8.492182 8.674886 8.434117 9.383750 30 C 4.982982 7.359369 7.469318 7.048864 7.997742 31 C 8.196719 10.547157 11.126941 10.608472 11.571624 32 H 7.363220 6.708853 5.453312 4.593671 3.651290 33 H 7.417429 7.262099 2.767168 4.940254 4.603735 34 H 3.020730 2.591199 4.492906 2.425331 2.778143 35 H 6.284652 2.660846 4.490306 6.026047 6.335023 36 H 3.733007 5.617672 2.997743 3.325844 4.055209 37 H 2.445794 6.605374 8.070463 5.293639 6.157272 38 H 4.432119 8.173946 9.336181 7.230794 8.160583 39 H 6.776666 9.925316 11.031980 9.501243 10.452834 40 H 7.123159 8.895695 8.799667 9.049853 9.978336 41 H 4.920461 6.860449 6.531139 6.602168 7.519021 42 H 5.269982 6.508338 2.254659 3.352163 3.524778 43 H 4.697971 6.961974 3.828264 2.595741 2.698400 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173337 6.618580 6.149648 0.000000 10 N 15.666120 14.235518 13.682925 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805130 15.400698 12 C 1.323167 2.200120 1.340179 7.188395 14.596601 13 C 3.609618 2.432534 1.452940 4.917630 12.381954 14 C 4.478350 2.869645 2.437465 3.778631 11.382376 15 C 4.910966 3.726999 3.281247 3.577881 10.926534 16 C 5.526696 4.201883 4.193124 3.978194 11.036115 17 C 6.100639 5.144129 5.121240 4.764429 11.226480 18 C 6.362667 5.813256 5.490798 5.028996 11.068776 19 C 5.631266 5.336068 4.736708 4.990870 11.295082 20 C 4.745817 4.253248 3.528898 4.469113 11.370657 21 C 5.770390 4.327600 3.756788 2.409108 9.955507 22 C 7.078235 5.392281 5.045499 1.301669 8.877461 23 C 9.190057 7.256637 7.183271 2.307292 7.767107 24 C 9.293229 7.566120 7.257008 1.377055 6.865373 25 C 10.618417 8.979259 8.586957 2.459699 5.389592 26 C 11.799280 10.040438 9.745719 3.737188 4.831676 27 C 13.031524 11.342204 10.983330 4.876921 3.509229 28 C 13.201556 11.689192 11.194526 5.074810 2.595169 29 C 12.166213 10.800933 10.209814 4.230110 3.509801 30 C 10.840765 9.427498 8.869349 2.846614 4.832445 31 C 14.558931 13.095022 12.565348 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554781 16.146878 33 H 2.151106 3.228110 2.128626 7.335948 14.520228 34 H 5.849470 4.196339 4.458593 4.074356 11.136435 35 H 7.391633 6.893295 6.574809 5.479037 10.800905 36 H 6.017836 4.873646 4.030567 2.576304 9.735631 37 H 10.051806 8.035422 8.076326 3.350236 7.729764 38 H 11.846149 9.956010 9.789007 4.091124 5.632954 39 H 13.942802 12.180178 11.882100 5.839031 3.491946 40 H 12.479167 11.273901 10.588518 4.862955 3.493083 41 H 10.062330 8.801788 8.150171 2.480969 5.648330 42 H 3.934215 3.308021 2.069235 4.966936 12.171489 43 H 4.155963 2.792338 2.085204 5.149554 12.512120 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612653 1.517840 0.000000 15 C 4.645641 4.114301 2.695745 1.577390 0.000000 16 C 5.022733 5.027737 3.891037 2.589656 1.476470 17 C 5.728347 5.713250 4.984772 3.826576 2.448481 18 C 6.292916 5.846747 5.306314 4.376083 2.812364 19 C 5.791594 4.944922 4.520748 3.905635 2.442103 20 C 4.865338 3.896871 3.187936 2.689688 1.467322 21 C 5.470358 4.785867 2.599132 1.467167 1.586473 22 C 6.606362 6.171982 3.887749 2.619463 2.679731 23 C 8.505349 8.404682 6.089231 4.792604 4.887780 24 C 8.791699 8.375985 6.050795 4.834703 4.713018 25 C 10.189124 9.646969 7.336466 6.189841 5.937977 26 C 11.279895 10.865240 8.500220 7.333211 7.179252 27 C 12.569532 12.058003 9.711223 8.584656 8.344782 28 C 12.872742 12.166302 9.906950 8.852479 8.463077 29 C 11.938165 11.099426 8.935736 7.939743 7.447808 30 C 10.575014 9.796145 7.607004 6.570271 6.118709 31 C 14.267803 13.502750 11.269017 10.247558 9.817074 32 H 1.080241 3.137408 4.463141 4.870756 5.412253 33 H 3.151316 1.079551 2.875801 4.062003 4.425164 34 H 5.110751 5.455510 4.160093 2.758282 2.217625 35 H 7.344678 6.893855 6.352799 5.386287 3.812877 36 H 5.942256 4.881173 2.756778 2.175343 2.211878 37 H 9.280253 9.329166 7.031022 5.733448 5.866069 38 H 11.216778 10.978718 8.584414 7.387139 7.378663 39 H 13.423795 12.994108 10.615886 9.476085 9.294648 40 H 12.359265 11.379024 9.330796 8.420104 7.826528 41 H 9.895969 8.990350 6.913096 5.949663 5.389057 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904366 3.175887 1.092814 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338914 0.000000 21 C 2.639086 3.741353 4.074383 3.659013 2.644538 22 C 3.098130 4.146479 4.665080 4.599600 3.857580 23 C 4.748971 5.607973 6.340023 6.639637 6.124037 24 C 4.809384 5.543622 5.970772 6.148820 5.719929 25 C 6.040896 6.588689 6.823527 7.025057 6.759283 26 C 7.158611 7.707386 8.051504 8.348659 8.088124 27 C 8.344253 8.780524 8.990133 9.289437 9.131951 28 C 8.571377 8.888076 8.870689 9.091423 9.043074 29 C 7.672930 7.947757 7.781591 7.900354 7.884162 30 C 6.366432 6.747070 6.681413 6.777153 6.654612 31 C 9.926265 10.165932 10.062986 10.287593 10.314542 32 H 5.547573 6.175071 6.865739 6.523159 5.705494 33 H 5.512916 6.113378 6.001588 4.919201 3.920734 34 H 1.082050 2.112246 3.396710 3.865781 3.430147 35 H 3.310037 2.181116 1.088788 2.160813 3.326640 36 H 3.477879 4.395216 4.393317 3.715565 2.709083 37 H 5.579848 6.384211 7.203233 7.608197 7.135642 38 H 7.262650 7.902419 8.425979 8.776102 8.434433 39 H 9.230046 9.676634 9.957065 10.306623 10.140538 40 H 8.130003 8.300007 7.946884 7.990470 8.071988 41 H 5.773590 6.113609 5.893068 5.864522 5.763461 42 H 4.309150 5.251118 5.278716 4.281637 2.975032 43 H 4.676244 5.872684 6.294016 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093779 4.721070 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492890 5.521991 4.950443 3.765428 2.422063 30 C 5.133220 4.137156 3.768403 2.486315 1.400062 31 C 8.829855 7.727398 6.620192 5.705425 4.229637 32 H 6.295444 7.319363 9.048541 9.453888 10.879162 33 H 5.003008 6.456211 8.792535 8.603231 9.779520 34 H 2.953474 3.063021 4.299721 4.663274 5.987326 35 H 4.923422 5.325355 6.754672 6.300153 6.963802 36 H 1.085130 2.130259 4.480272 3.914138 4.953283 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288237 4.840313 2.737438 2.738095 2.162747 39 H 8.220318 6.865119 5.070725 4.653150 3.404464 40 H 6.953968 6.157773 5.889761 4.632822 3.404749 41 H 4.484972 3.744569 4.035307 2.679169 2.147681 42 H 2.758852 4.154233 6.485941 6.219244 7.373028 43 H 3.082916 4.120042 6.095583 6.159896 7.451880 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912830 13.227965 13.598330 12.712975 11.340634 33 H 11.050873 12.175494 12.169781 11.034510 9.786401 34 H 6.960527 8.219180 8.620521 7.867041 6.541857 35 H 8.145430 8.963247 8.751217 7.671423 6.704204 36 H 6.255145 7.325409 7.327919 6.258919 4.971245 37 H 2.922558 4.252531 5.282342 5.303570 4.304199 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736078 9.783924 8.717566 7.449461 43 H 8.518506 9.747299 10.032413 9.151118 7.833169 31 32 33 34 35 31 C 0.000000 32 H 15.005790 0.000000 33 H 13.458537 4.166984 0.000000 34 H 10.006922 5.504097 6.080876 0.000000 35 H 9.853072 7.879705 6.995904 4.191209 0.000000 36 H 8.646057 6.865142 4.864153 3.963004 5.178565 37 H 6.621961 9.745315 9.770883 5.004835 7.558347 38 H 4.582937 11.781742 11.257346 6.905176 8.589701 39 H 2.675689 14.045565 13.147769 9.024549 9.917506 40 H 2.676309 13.174782 11.220734 8.448137 7.758505 41 H 4.595884 10.705676 8.914624 6.104794 5.946120 42 H 11.092792 5.195701 2.573314 4.785296 6.272449 43 H 11.397401 4.810910 3.530616 4.753897 7.327033 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591461 2.279722 0.000000 39 H 8.314140 4.705905 2.453792 0.000000 40 H 6.590766 6.321161 4.956572 4.303199 0.000000 41 H 4.194874 4.776296 4.296273 4.955355 2.475330 42 H 2.491767 7.491308 8.824387 10.690175 8.997834 43 H 3.227705 6.971433 8.519119 10.597564 9.609877 41 42 43 41 H 0.000000 42 H 6.657824 0.000000 43 H 7.235726 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258686 0.0643702 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8805816484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8464334349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000011 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2479 1699. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001341 -0.000000282 -0.000000101 2 9 -0.000000255 -0.000001658 0.000000037 3 9 -0.000001196 0.000001152 0.000000057 4 8 0.000001137 0.000000576 -0.000000123 5 1 0.000001171 0.000000807 -0.000000094 6 7 0.000000077 0.000002028 -0.000000007 7 7 0.000000719 0.000001448 -0.000000066 8 7 0.000000263 0.000001734 -0.000000113 9 7 0.000000060 -0.000000141 0.000000017 10 7 -0.000000976 -0.000001949 0.000000102 11 6 0.000000757 0.000001651 -0.000000057 12 6 -0.000000167 0.000002091 -0.000000079 13 6 0.000000191 0.000001683 0.000000056 14 6 0.000000293 0.000001042 0.000000016 15 6 -0.000000118 0.000000093 0.000000125 16 6 -0.000000071 -0.000000430 -0.000000082 17 6 -0.000000434 -0.000001070 0.000000030 18 6 -0.000001168 -0.000000625 0.000000114 19 6 -0.000001653 -0.000000375 0.000000202 20 6 -0.000001040 0.000000549 0.000000046 21 6 -0.000000005 0.000000636 -0.000000074 22 6 0.000000415 0.000000085 -0.000000073 23 6 0.000001185 -0.000000706 -0.000000086 24 6 0.000000496 -0.000000607 -0.000000033 25 6 0.000000202 -0.000000879 -0.000000020 26 6 0.000000626 -0.000001220 -0.000000054 27 6 0.000000340 -0.000001549 -0.000000027 28 6 -0.000000407 -0.000001439 0.000000023 29 6 -0.000000855 -0.000001073 0.000000056 30 6 -0.000000562 -0.000000805 0.000000078 31 6 -0.000000757 -0.000001721 0.000000128 32 1 0.000001021 0.000001454 -0.000000090 33 1 -0.000000712 0.000002330 0.000000049 34 1 0.000000595 -0.000000642 -0.000000064 35 1 -0.000001627 -0.000001379 0.000000202 36 1 -0.000000427 0.000000890 0.000000055 37 1 0.000001641 -0.000001049 -0.000000151 38 1 0.000001235 -0.000001276 -0.000000103 39 1 0.000000708 -0.000001774 -0.000000051 40 1 -0.000001484 -0.000001023 0.000000149 41 1 -0.000000944 -0.000000535 0.000000098 42 1 -0.000000284 0.000001914 0.000000020 43 1 0.000000666 0.000002043 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002330 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000037 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 66 DE= -1.36D-12 DEPred=-3.83D-11 R= 3.56D-02 Trust test= 3.56D-02 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00209 0.00286 0.00935 0.01069 Eigenvalues --- 0.01210 0.01460 0.01559 0.01590 0.01801 Eigenvalues --- 0.01859 0.01896 0.02009 0.02077 0.02088 Eigenvalues --- 0.02104 0.02150 0.02151 0.02172 0.02192 Eigenvalues --- 0.02206 0.02212 0.02223 0.02287 0.02380 Eigenvalues --- 0.02446 0.02460 0.02553 0.02596 0.02707 Eigenvalues --- 0.02748 0.03543 0.04828 0.05349 0.05620 Eigenvalues --- 0.05836 0.06198 0.06659 0.07255 0.07681 Eigenvalues --- 0.07740 0.08312 0.09031 0.10133 0.12301 Eigenvalues --- 0.13010 0.14573 0.15682 0.15883 0.15965 Eigenvalues --- 0.15995 0.16002 0.16009 0.16036 0.16104 Eigenvalues --- 0.16591 0.17672 0.18371 0.19591 0.21192 Eigenvalues --- 0.21974 0.22268 0.22838 0.22949 0.23871 Eigenvalues --- 0.24028 0.24246 0.24542 0.24895 0.24995 Eigenvalues --- 0.25033 0.25448 0.25973 0.26971 0.27272 Eigenvalues --- 0.28498 0.30052 0.30588 0.30806 0.31856 Eigenvalues --- 0.32371 0.33206 0.34396 0.34794 0.34987 Eigenvalues --- 0.35058 0.35188 0.35214 0.35340 0.35411 Eigenvalues --- 0.35433 0.35461 0.35598 0.35703 0.35761 Eigenvalues --- 0.35981 0.36002 0.36399 0.40322 0.40554 Eigenvalues --- 0.42060 0.42554 0.43831 0.45822 0.46514 Eigenvalues --- 0.46663 0.47838 0.48568 0.48873 0.49956 Eigenvalues --- 0.50675 0.51219 0.52128 0.52883 0.53631 Eigenvalues --- 0.54776 0.56767 0.57697 0.58194 0.63011 Eigenvalues --- 0.65042 0.66904 1.28347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.47620593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80093 0.19907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 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-0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.894185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727244 5.241072 7.313625 2 9 0 -1.081358 8.017192 3.886952 3 9 0 3.942471 9.708320 4.066147 4 8 0 3.113855 5.632727 4.849597 5 1 0 3.282106 5.418399 3.910304 6 7 0 5.206237 7.486937 0.927387 7 7 0 4.349390 6.049171 2.434129 8 7 0 4.957280 7.084191 3.061975 9 7 0 2.067196 7.504665 8.473888 10 7 0 -0.540642 9.411119 15.373788 11 6 0 4.522797 6.339688 1.157267 12 6 0 5.457089 7.928621 2.149173 13 6 0 4.960866 7.154002 4.513233 14 6 0 3.562655 6.916470 5.053992 15 6 0 2.450290 8.030528 4.955660 16 6 0 1.092430 7.559637 4.617363 17 6 0 0.153123 8.435589 4.211338 18 6 0 0.395711 9.854164 4.353624 19 6 0 1.685427 10.264669 4.333203 20 6 0 2.693494 9.394609 4.472784 21 6 0 3.119566 7.537852 6.307043 22 6 0 2.338281 6.871684 7.369265 23 6 0 1.066949 5.465417 8.879558 24 6 0 1.346020 6.720194 9.346121 25 6 0 0.942468 7.281827 10.649997 26 6 0 0.409362 6.470496 11.659583 27 6 0 0.024179 7.012976 12.874874 28 6 0 0.174499 8.386496 13.099228 29 6 0 0.712623 9.206929 12.101734 30 6 0 1.092197 8.653160 10.889164 31 6 0 -0.220911 8.953126 14.357170 32 1 0 4.143306 5.700729 0.373278 33 1 0 5.982916 8.833394 2.414357 34 1 0 0.856103 6.508096 4.713506 35 1 0 -0.443143 10.491916 4.627588 36 1 0 3.765480 8.310095 6.711940 37 1 0 0.508890 4.673426 9.356979 38 1 0 0.301286 5.402483 11.506985 39 1 0 -0.386290 6.377561 13.651177 40 1 0 0.829700 10.270172 12.277691 41 1 0 1.509294 9.282318 10.112153 42 1 0 5.360766 8.120014 4.807255 43 1 0 5.603793 6.363867 4.908927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228496 0.000000 3 F 5.950600 5.303856 0.000000 4 O 2.854386 4.920587 4.232122 0.000000 5 H 3.745882 5.078788 4.343246 0.978016 0.000000 6 N 7.611264 6.969509 4.047649 4.816626 4.108397 7 N 5.598049 5.956242 4.027212 2.744897 1.927709 8 N 5.648606 6.165730 2.987348 2.949670 2.510126 9 N 2.566249 5.587133 5.272659 4.211310 5.162830 10 N 9.354081 11.583730 12.167554 11.763937 12.726614 11 C 6.850022 6.455366 4.488434 4.014749 3.157103 12 C 6.914205 6.766019 3.022612 4.249019 3.759435 13 C 4.685916 6.135617 2.785957 2.416375 2.488790 14 C 3.358814 4.913291 2.985720 1.375207 1.905504 15 C 3.723420 3.689830 2.415124 2.490184 2.933923 16 C 3.612279 2.338420 3.611566 2.802334 3.143170 17 C 4.723026 1.343215 4.000010 4.126663 4.357131 18 C 5.640496 2.402911 3.561380 5.045278 5.310727 19 C 5.841334 3.592407 2.339892 4.874624 5.120015 20 C 5.124050 4.060786 1.350449 3.804004 4.058705 21 C 2.868269 4.871793 3.226409 2.398684 3.203570 22 C 1.742228 5.013244 4.640099 2.912947 3.868754 23 C 1.714196 6.004406 7.031343 4.523097 5.440829 24 C 2.542474 6.113664 6.599134 4.952429 5.915336 25 C 3.988976 7.097564 7.631184 6.409298 7.373583 26 C 4.704854 8.064012 8.979233 7.375096 8.331320 27 C 6.080096 9.111169 10.010573 8.709550 9.670589 28 C 6.765938 9.304815 9.876304 9.180385 10.144119 29 C 6.299482 8.492142 8.674905 8.434117 9.383748 30 C 4.982981 7.359331 7.469336 7.048864 7.997741 31 C 8.196718 10.547123 11.126960 10.608472 11.571623 32 H 7.363223 6.708876 5.453293 4.593672 3.651292 33 H 7.417435 7.262141 2.767187 4.940261 4.603740 34 H 3.020737 2.591200 4.492902 2.425332 2.778140 35 H 6.284642 2.660849 4.490306 6.026046 6.335025 36 H 3.733006 5.617668 2.997762 3.325844 4.055210 37 H 2.445794 6.605366 8.070474 5.293638 6.157271 38 H 4.432119 8.173940 9.336194 7.230793 8.160582 39 H 6.776666 9.925301 11.031996 9.501243 10.452834 40 H 7.123159 8.895649 8.799686 9.049854 9.978335 41 H 4.920460 6.860404 6.531157 6.602168 7.519020 42 H 5.269979 6.508340 2.254666 3.352163 3.524780 43 H 4.697965 6.961980 3.828268 2.595742 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173345 6.618577 6.149650 0.000000 10 N 15.666129 14.235515 13.682927 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805132 15.400700 12 C 1.323167 2.200120 1.340179 7.188403 14.596610 13 C 3.609618 2.432535 1.452941 4.917630 12.381956 14 C 4.478355 2.869642 2.437467 3.778632 11.382377 15 C 4.910979 3.726993 3.281249 3.577880 10.926532 16 C 5.526719 4.201882 4.193131 3.978188 11.036104 17 C 6.100675 5.144134 5.121253 4.764412 11.226454 18 C 6.362706 5.813262 5.490813 5.028974 11.068742 19 C 5.631295 5.336066 4.736717 4.990856 11.295063 20 C 4.745833 4.253241 3.528900 4.469113 11.370656 21 C 5.770397 4.327598 3.756790 2.409108 9.955507 22 C 7.078242 5.392278 5.045500 1.301669 8.877461 23 C 9.190064 7.256634 7.183271 2.307292 7.767107 24 C 9.293237 7.566118 7.257009 1.377055 6.865373 25 C 10.618425 8.979257 8.586959 2.459699 5.389592 26 C 11.799287 10.040435 9.745719 3.737187 4.831676 27 C 13.031532 11.342201 10.983331 4.876921 3.509229 28 C 13.201565 11.689189 11.194528 5.074810 2.595169 29 C 12.166223 10.800931 10.209818 4.230111 3.509801 30 C 10.840775 9.427496 8.869353 2.846615 4.832445 31 C 14.558940 13.095019 12.565350 6.476611 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146878 33 H 2.151106 3.228110 2.128626 7.335960 14.520243 34 H 5.849486 4.196334 4.458597 4.074355 11.136430 35 H 7.391676 6.893302 6.574823 5.479004 10.800854 36 H 6.017842 4.873643 4.030568 2.576305 9.735633 37 H 10.051813 8.035420 8.076326 3.350236 7.729764 38 H 11.846155 9.956007 9.789005 4.091122 5.632954 39 H 13.942808 12.180176 11.882099 5.839031 3.491946 40 H 12.479178 11.273899 10.588523 4.862956 3.493083 41 H 10.062341 8.801786 8.150177 2.480971 5.648330 42 H 3.934214 3.308020 2.069235 4.966937 12.171491 43 H 4.155959 2.792344 2.085205 5.149552 12.512120 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054505 3.612659 1.517840 0.000000 15 C 4.645644 4.114316 2.695744 1.577387 0.000000 16 C 5.022744 5.027759 3.891039 2.589657 1.476471 17 C 5.728368 5.713283 4.984777 3.826577 2.448482 18 C 6.292938 5.846783 5.306317 4.376082 2.812364 19 C 5.791606 4.944952 4.520748 3.905632 2.442100 20 C 4.865340 3.896889 3.187935 2.689687 1.467322 21 C 5.470360 4.785875 2.599131 1.467167 1.586473 22 C 6.606364 6.171989 3.887748 2.619463 2.679731 23 C 8.505352 8.404689 6.089228 4.792604 4.887781 24 C 8.791701 8.375992 6.050794 4.834704 4.713018 25 C 10.189126 9.646977 7.336466 6.189841 5.937976 26 C 11.279897 10.865246 8.500217 7.333210 7.179253 27 C 12.569534 12.058009 9.711221 8.584656 8.344782 28 C 12.872744 12.166311 9.906951 8.852480 8.463076 29 C 11.938168 11.099437 8.935739 7.939745 7.447804 30 C 10.575016 9.796156 7.607008 6.570272 6.118705 31 C 14.267805 13.502759 11.269018 10.247559 9.817072 32 H 1.080241 3.137409 4.463142 4.870756 5.412254 33 H 3.151316 1.079551 2.875800 4.062012 4.425185 34 H 5.110757 5.455526 4.160094 2.758282 2.217626 35 H 7.344704 6.893893 6.352799 5.386283 3.812874 36 H 5.942258 4.881179 2.756776 2.175344 2.211878 37 H 9.280256 9.329172 7.031019 5.733448 5.866071 38 H 11.216780 10.978721 8.584409 7.387137 7.378665 39 H 13.423798 12.994113 10.615883 9.476084 9.294649 40 H 12.359268 11.379037 9.330802 8.420106 7.826523 41 H 9.895971 8.990363 6.913102 5.949665 5.389051 42 H 4.146584 2.666704 1.086070 2.177752 2.915631 43 H 3.904368 3.175881 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639086 3.741349 4.074375 3.659006 2.644539 22 C 3.098127 4.146470 4.665067 4.599591 3.857581 23 C 4.748970 5.607966 6.340011 6.639629 6.124040 24 C 4.809379 5.543607 5.970752 6.148808 5.719930 25 C 6.040889 6.588669 6.823502 7.025043 6.759283 26 C 7.158608 7.707373 8.051486 8.348648 8.088126 27 C 8.344249 8.780507 8.990110 9.289424 9.131952 28 C 8.571367 8.888051 8.870658 9.091405 9.043074 29 C 7.672916 7.947726 7.781552 7.900332 7.884159 30 C 6.366418 6.747040 6.681376 6.777131 6.654610 31 C 9.926254 10.165907 10.062953 10.287575 10.314542 32 H 5.547580 6.175089 6.865759 6.523168 5.705493 33 H 5.512944 6.113418 6.001633 4.919241 3.920763 34 H 1.082050 2.112245 3.396711 3.865778 3.430147 35 H 3.310037 2.181118 1.088788 2.160812 3.326641 36 H 3.477879 4.395211 4.393307 3.715558 2.709086 37 H 5.579848 6.384204 7.203223 7.608191 7.135645 38 H 7.262652 7.902414 8.425968 8.776095 8.434436 39 H 9.230044 9.676622 9.957047 10.306612 10.140540 40 H 8.129985 8.299970 7.946839 7.990444 8.071984 41 H 5.773571 6.113572 5.893024 5.864495 5.763456 42 H 4.309151 5.251119 5.278715 4.281634 2.975030 43 H 4.676246 5.872688 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539546 1.475933 0.000000 26 C 6.093778 4.721070 3.028390 2.508343 1.400615 27 C 7.279651 5.973839 4.409633 3.779562 2.421903 28 C 7.451671 6.309444 5.209106 4.270227 2.794424 29 C 6.492891 5.521991 4.950442 3.765428 2.422063 30 C 5.133222 4.137156 3.768403 2.486315 1.400062 31 C 8.829855 7.727398 6.620192 5.705426 4.229637 32 H 6.295445 7.319365 9.048544 9.453890 10.879163 33 H 5.003020 6.456221 8.792544 8.603242 9.779532 34 H 2.953476 3.063022 4.299724 4.663274 5.987324 35 H 4.923408 5.325334 6.754651 6.300122 6.963763 36 H 1.085130 2.130259 4.480272 3.914138 4.953284 37 H 4.931803 3.482817 1.080098 2.211372 2.943406 38 H 6.288235 4.840312 2.737439 2.738095 2.162747 39 H 8.220317 6.865119 5.070726 4.653150 3.404464 40 H 6.953970 6.157774 5.889760 4.632822 3.404749 41 H 4.484975 3.744570 4.035306 2.679168 2.147681 42 H 2.758851 4.154232 6.485939 6.219243 7.373029 43 H 3.082914 4.120038 6.095578 6.159894 7.451878 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912832 13.227967 13.598330 12.712974 11.340633 33 H 11.050882 12.175504 12.169795 11.034528 9.786418 34 H 6.960530 8.219181 8.620517 7.867033 6.541849 35 H 8.145399 8.963210 8.751169 7.671365 6.704149 36 H 6.255143 7.325408 7.327921 6.258924 4.971250 37 H 2.922559 4.252531 5.282341 5.303568 4.304198 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613461 9.736076 9.783926 8.717572 7.449466 43 H 8.518500 9.747295 10.032412 9.151122 7.833173 31 32 33 34 35 31 C 0.000000 32 H 15.005790 0.000000 33 H 13.458552 4.166984 0.000000 34 H 10.006918 5.504100 6.080897 0.000000 35 H 9.853021 7.879729 6.995950 4.191210 0.000000 36 H 8.646060 6.865143 4.864164 3.963006 5.178549 37 H 6.621960 9.745318 9.770891 5.004840 7.558329 38 H 4.582937 11.781744 11.257351 6.905184 8.589679 39 H 2.675689 14.045567 13.147777 9.024553 9.917475 40 H 2.676309 13.174781 11.220755 8.448125 7.758439 41 H 4.595884 10.705675 8.914645 6.104781 5.946056 42 H 11.092795 5.195700 2.573314 4.785296 6.272444 43 H 11.397401 4.810913 3.530606 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591457 2.279725 0.000000 39 H 8.314138 4.705907 2.453792 0.000000 40 H 6.590773 6.321159 4.956572 4.303199 0.000000 41 H 4.194882 4.776294 4.296273 4.955355 2.475331 42 H 2.491766 7.491306 8.824381 10.690171 8.997842 43 H 3.227702 6.971428 8.519109 10.597557 9.609884 41 42 43 41 H 0.000000 42 H 6.657832 0.000000 43 H 7.235733 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258687 0.0643702 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8804817367 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8463335267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1867 1306. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1177 221. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001325 -0.000000209 -0.000000122 2 9 -0.000000273 -0.000001662 0.000000023 3 9 -0.000001340 0.000001143 0.000000227 4 8 0.000001057 0.000000546 -0.000000127 5 1 0.000001181 0.000000768 -0.000000108 6 7 -0.000000063 0.000002092 -0.000000180 7 7 0.000001044 0.000001504 0.000000045 8 7 0.000000224 0.000001662 -0.000000031 9 7 0.000000120 -0.000000125 -0.000000025 10 7 -0.000001002 -0.000001915 0.000000194 11 6 0.000000729 0.000001656 -0.000000072 12 6 -0.000000331 0.000002014 0.000000103 13 6 0.000000368 0.000001695 -0.000000190 14 6 0.000000513 0.000000956 0.000000033 15 6 -0.000000498 0.000000355 -0.000000131 16 6 0.000000100 -0.000000492 0.000000058 17 6 -0.000000465 -0.000000965 0.000000097 18 6 -0.000001503 -0.000001123 0.000000079 19 6 -0.000001225 0.000000191 0.000000134 20 6 -0.000000848 0.000000178 0.000000081 21 6 -0.000000037 0.000000568 0.000000070 22 6 0.000000395 0.000000038 -0.000000036 23 6 0.000001137 -0.000000752 -0.000000126 24 6 0.000000535 -0.000000593 -0.000000055 25 6 0.000000185 -0.000000892 -0.000000011 26 6 0.000000584 -0.000001255 0.000000005 27 6 0.000000317 -0.000001414 -0.000000018 28 6 -0.000000447 -0.000001358 0.000000157 29 6 -0.000000883 -0.000001153 0.000000200 30 6 -0.000000553 -0.000000724 0.000000103 31 6 -0.000000633 -0.000001873 -0.000000236 32 1 0.000001042 0.000001447 -0.000000107 33 1 -0.000000750 0.000002409 0.000000032 34 1 0.000000600 -0.000000578 -0.000000020 35 1 -0.000001683 -0.000001299 0.000000089 36 1 -0.000000419 0.000000915 0.000000011 37 1 0.000001637 -0.000001053 -0.000000147 38 1 0.000001201 -0.000001276 -0.000000128 39 1 0.000000682 -0.000001774 -0.000000094 40 1 -0.000001431 -0.000001054 0.000000141 41 1 -0.000000898 -0.000000538 0.000000104 42 1 -0.000000319 0.000001892 0.000000027 43 1 0.000000624 0.000002049 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000088 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 67 DE= -1.55D-11 DEPred=-6.89D-12 R= 2.24D+00 Trust test= 2.24D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00177 0.00363 0.00943 0.01077 Eigenvalues --- 0.01241 0.01489 0.01585 0.01612 0.01804 Eigenvalues --- 0.01862 0.01897 0.02019 0.02075 0.02092 Eigenvalues --- 0.02104 0.02143 0.02151 0.02168 0.02192 Eigenvalues --- 0.02206 0.02212 0.02222 0.02292 0.02390 Eigenvalues --- 0.02444 0.02521 0.02567 0.02606 0.02706 Eigenvalues --- 0.02828 0.03558 0.05056 0.05412 0.05629 Eigenvalues --- 0.05869 0.06154 0.06726 0.07375 0.07713 Eigenvalues --- 0.07863 0.08439 0.09068 0.10126 0.12361 Eigenvalues --- 0.13059 0.14674 0.15690 0.15892 0.15967 Eigenvalues --- 0.15997 0.16002 0.16011 0.16041 0.16104 Eigenvalues --- 0.16654 0.17697 0.18406 0.19667 0.21235 Eigenvalues --- 0.21996 0.22605 0.22812 0.22953 0.23860 Eigenvalues --- 0.24070 0.24259 0.24543 0.24902 0.24998 Eigenvalues --- 0.25052 0.25417 0.25990 0.27236 0.27361 Eigenvalues --- 0.28505 0.30020 0.30707 0.31074 0.32163 Eigenvalues --- 0.32484 0.33196 0.34415 0.34845 0.34986 Eigenvalues --- 0.35081 0.35189 0.35245 0.35339 0.35418 Eigenvalues --- 0.35452 0.35458 0.35616 0.35706 0.35765 Eigenvalues --- 0.35982 0.36007 0.36468 0.40316 0.41224 Eigenvalues --- 0.42126 0.42563 0.44398 0.45822 0.46517 Eigenvalues --- 0.46685 0.47851 0.48728 0.48897 0.50027 Eigenvalues --- 0.50684 0.51235 0.52490 0.53120 0.53679 Eigenvalues --- 0.55109 0.56813 0.57824 0.58186 0.63029 Eigenvalues --- 0.65091 0.68045 1.28484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.91658061D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.11183 1.11183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 -0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00001 -0.00000 2.98083 R22 2.77254 0.00000 -0.00000 0.00000 0.00000 2.77255 R23 2.79013 -0.00000 -0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 -0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 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-0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.887610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727222 5.241083 7.313615 2 9 0 -1.081368 8.017170 3.886940 3 9 0 3.942448 9.708325 4.066123 4 8 0 3.113862 5.632730 4.849600 5 1 0 3.282116 5.418400 3.910309 6 7 0 5.206265 7.486927 0.927393 7 7 0 4.349407 6.049171 2.434138 8 7 0 4.957289 7.084196 3.061982 9 7 0 2.067188 7.504670 8.473886 10 7 0 -0.540605 9.411111 15.373806 11 6 0 4.522825 6.339679 1.157276 12 6 0 5.457105 7.928621 2.149178 13 6 0 4.960864 7.154017 4.513239 14 6 0 3.562651 6.916478 5.053991 15 6 0 2.450280 8.030526 4.955648 16 6 0 1.092423 7.559627 4.617348 17 6 0 0.153110 8.435574 4.211327 18 6 0 0.395689 9.854151 4.353619 19 6 0 1.685402 10.264661 4.333196 20 6 0 2.693476 9.394608 4.472770 21 6 0 3.119551 7.537862 6.307038 22 6 0 2.338267 6.871693 7.369260 23 6 0 1.066931 5.465426 8.879550 24 6 0 1.346010 6.720199 9.346117 25 6 0 0.942466 7.281829 10.649998 26 6 0 0.409336 6.470502 11.659573 27 6 0 0.024162 7.012978 12.874869 28 6 0 0.174516 8.386492 13.099238 29 6 0 0.712664 9.206922 12.101754 30 6 0 1.092228 8.653156 10.889179 31 6 0 -0.220883 8.953119 14.357185 32 1 0 4.143342 5.700713 0.373288 33 1 0 5.982927 8.833396 2.414360 34 1 0 0.856105 6.508084 4.713485 35 1 0 -0.443167 10.491896 4.627591 36 1 0 3.765458 8.310111 6.711936 37 1 0 0.508870 4.673435 9.356969 38 1 0 0.301231 5.402493 11.506964 39 1 0 -0.386326 6.377566 13.651163 40 1 0 0.829768 10.270161 12.277723 41 1 0 1.509344 9.282312 10.112176 42 1 0 5.360753 8.120035 4.807257 43 1 0 5.603795 6.363892 4.908944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228474 0.000000 3 F 5.950603 5.303851 0.000000 4 O 2.854387 4.920592 4.232123 0.000000 5 H 3.745881 5.078794 4.343244 0.978016 0.000000 6 N 7.611266 6.969534 4.047649 4.816628 4.108398 7 N 5.598048 5.956255 4.027207 2.744896 1.927708 8 N 5.648608 6.165742 2.987348 2.949671 2.510127 9 N 2.566249 5.587141 5.272672 4.211310 5.162830 10 N 9.354082 11.583764 12.167571 11.763936 12.726614 11 C 6.850022 6.455387 4.488430 4.014749 3.157103 12 C 6.914209 6.766039 3.022616 4.249021 3.759436 13 C 4.685921 6.135621 2.785959 2.416375 2.488792 14 C 3.358815 4.913293 2.985723 1.375207 1.905504 15 C 3.723414 3.689831 2.415125 2.490183 2.933920 16 C 3.612267 2.338420 3.611564 2.802337 3.143170 17 C 4.723006 1.343215 4.000007 4.126667 4.357136 18 C 5.640474 2.402912 3.561379 5.045281 5.310732 19 C 5.841316 3.592405 2.339892 4.874623 5.120017 20 C 5.124042 4.060786 1.350448 3.804005 4.058706 21 C 2.868269 4.871790 3.226417 2.398684 3.203570 22 C 1.742228 5.013240 4.640107 2.912947 3.868754 23 C 1.714196 6.004394 7.031349 4.523097 5.440828 24 C 2.542474 6.113667 6.599146 4.952429 5.915336 25 C 3.988977 7.097576 7.631198 6.409298 7.373584 26 C 4.704854 8.064007 8.979246 7.375097 8.331319 27 C 6.080096 9.111173 10.010587 8.709550 9.670589 28 C 6.765939 9.304842 9.876321 9.180385 10.144120 29 C 6.299483 8.492187 8.674922 8.434117 9.383750 30 C 4.982983 7.359372 7.469353 7.048864 7.997742 31 C 8.196719 10.547154 11.126977 10.608472 11.571623 32 H 7.363221 6.708899 5.453287 4.593672 3.651291 33 H 7.417441 7.262161 2.767196 4.940263 4.603742 34 H 3.020730 2.591200 4.492898 2.425333 2.778136 35 H 6.284612 2.660851 4.490306 6.026046 6.335029 36 H 3.733008 5.617664 2.997775 3.325844 4.055210 37 H 2.445793 6.605350 8.070479 5.293638 6.157271 38 H 4.432119 8.173915 9.336207 7.230794 8.160582 39 H 6.776666 9.925294 11.032010 9.501242 10.452833 40 H 7.123160 8.895709 8.799705 9.049853 9.978337 41 H 4.920462 6.860462 6.531175 6.602169 7.519022 42 H 5.269985 6.508340 2.254669 3.352164 3.524781 43 H 4.697974 6.961985 3.828270 2.595744 2.698410 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173351 6.618576 6.149649 0.000000 10 N 15.666137 14.235514 13.682923 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805135 15.400706 12 C 1.323167 2.200120 1.340179 7.188407 14.596612 13 C 3.609618 2.432535 1.452941 4.917625 12.381944 14 C 4.478358 2.869641 2.437467 3.778632 11.382376 15 C 4.910987 3.726991 3.281251 3.577888 10.926546 16 C 5.526730 4.201884 4.193136 3.978200 11.036130 17 C 6.100699 5.144145 5.121264 4.764418 11.226480 18 C 6.362736 5.813275 5.490826 5.028973 11.068760 19 C 5.631321 5.336075 4.736727 4.990854 11.295075 20 C 4.745846 4.253243 3.528905 4.469120 11.370670 21 C 5.770403 4.327597 3.756791 2.409108 9.955505 22 C 7.078247 5.392277 5.045501 1.301669 8.877460 23 C 9.190068 7.256634 7.183272 2.307292 7.767108 24 C 9.293242 7.566117 7.257009 1.377055 6.865373 25 C 10.618431 8.979256 8.586958 2.459699 5.389593 26 C 11.799294 10.040435 9.745721 3.737189 4.831676 27 C 13.031538 11.342201 10.983331 4.876922 3.509229 28 C 13.201572 11.689189 11.194525 5.074810 2.595169 29 C 12.166231 10.800930 10.209813 4.230109 3.509801 30 C 10.840782 9.427495 8.869349 2.846613 4.832445 31 C 14.558948 13.095018 12.565347 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554786 16.146887 33 H 2.151106 3.228110 2.128626 7.335965 14.520243 34 H 5.849489 4.196330 4.458596 4.074374 11.136463 35 H 7.391710 6.893316 6.574836 5.478995 10.800867 36 H 6.017848 4.873644 4.030570 2.576300 9.735624 37 H 10.051816 8.035419 8.076328 3.350236 7.729767 38 H 11.846161 9.956007 9.789010 4.091126 5.632954 39 H 13.942815 12.180175 11.882101 5.839032 3.491947 40 H 12.479186 11.273897 10.588516 4.862954 3.493082 41 H 10.062349 8.801785 8.150170 2.480966 5.648330 42 H 3.934214 3.308020 2.069235 4.966932 12.171477 43 H 4.155958 2.792347 2.085205 5.149541 12.512096 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612662 1.517840 0.000000 15 C 4.645647 4.114323 2.695742 1.577385 0.000000 16 C 5.022751 5.027769 3.891040 2.589657 1.476472 17 C 5.728386 5.713302 4.984780 3.826578 2.448482 18 C 6.292962 5.846807 5.306319 4.376082 2.812364 19 C 5.791625 4.944973 4.520748 3.905629 2.442098 20 C 4.865348 3.896902 3.187935 2.689686 1.467323 21 C 5.470363 4.785880 2.599131 1.467168 1.586473 22 C 6.606366 6.171994 3.887747 2.619464 2.679732 23 C 8.505353 8.404692 6.089230 4.792605 4.887780 24 C 8.791704 8.375996 6.050791 4.834704 4.713023 25 C 10.189130 9.646981 7.336461 6.189841 5.937985 26 C 11.279900 10.865252 8.500217 7.333212 7.179257 27 C 12.569538 12.058014 9.711218 8.584657 8.344789 28 C 12.872749 12.166314 9.906941 8.852479 8.463088 29 C 11.938174 11.099439 8.935724 7.939743 7.447821 30 C 10.575022 9.796158 7.606994 6.570270 6.118722 31 C 14.267811 13.502762 11.269007 10.247558 9.817086 32 H 1.080241 3.137408 4.463142 4.870756 5.412256 33 H 3.151315 1.079551 2.875799 4.062015 4.425194 34 H 5.110755 5.455529 4.160093 2.758283 2.217627 35 H 7.344730 6.893919 6.352799 5.386279 3.812873 36 H 5.942260 4.881185 2.756776 2.175345 2.211879 37 H 9.280257 9.329175 7.031021 5.733449 5.866069 38 H 11.216782 10.978729 8.584415 7.387141 7.378665 39 H 13.423800 12.994119 10.615883 9.476086 9.294654 40 H 12.359275 11.379036 9.330782 8.420103 7.826544 41 H 9.895978 8.990363 6.913083 5.949662 5.389073 42 H 4.146584 2.666704 1.086070 2.177751 2.915628 43 H 3.904368 3.175878 1.092813 2.119590 3.567143 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783805 2.389211 1.353623 0.000000 20 C 2.439555 2.727922 2.346317 1.338912 0.000000 21 C 2.639086 3.741345 4.074367 3.658998 2.644539 22 C 3.098129 4.146465 4.665057 4.599582 3.857581 23 C 4.748968 5.607955 6.339994 6.639616 6.124037 24 C 4.809388 5.543608 5.970745 6.148803 5.719934 25 C 6.040904 6.588679 6.823502 7.025043 6.759291 26 C 7.158613 7.707368 8.051474 8.348640 8.088129 27 C 8.344259 8.780510 8.990105 9.289420 9.131958 28 C 8.571390 8.888072 8.870670 9.091413 9.043086 29 C 7.672948 7.947762 7.781579 7.900350 7.884176 30 C 6.366449 6.747073 6.681399 6.777147 6.654626 31 C 9.926279 10.165931 10.062969 10.287585 10.314555 32 H 5.547586 6.175108 6.865784 6.523186 5.705500 33 H 5.512955 6.113437 6.001658 4.919265 3.920778 34 H 1.082050 2.112245 3.396711 3.865776 3.430146 35 H 3.310036 2.181119 1.088787 2.160813 3.326641 36 H 3.477879 4.395207 4.393298 3.715549 2.709086 37 H 5.579844 6.384191 7.203203 7.608175 7.135642 38 H 7.262645 7.902394 8.425943 8.776078 8.434435 39 H 9.230048 9.676616 9.957034 10.306604 10.140544 40 H 8.130026 8.300019 7.946880 7.990472 8.072006 41 H 5.773613 6.113620 5.893064 5.864522 5.763478 42 H 4.309149 5.251118 5.278713 4.281630 2.975027 43 H 4.676248 5.872691 6.294018 5.558893 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409633 3.779562 2.421903 28 C 7.451670 6.309444 5.209107 4.270227 2.794424 29 C 6.492888 5.521990 4.950445 3.765428 2.422063 30 C 5.133219 4.137155 3.768405 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295447 7.319366 9.048544 9.453892 10.879168 33 H 5.003026 6.456227 8.792549 8.603247 9.779536 34 H 2.953480 3.063031 4.299730 4.663291 5.987347 35 H 4.923395 5.325316 6.754624 6.300106 6.963755 36 H 1.085130 2.130258 4.480271 3.914135 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288239 4.840315 2.737437 2.738096 2.162747 39 H 8.220319 6.865120 5.070725 4.653150 3.404464 40 H 6.953965 6.157772 5.889763 4.632822 3.404749 41 H 4.484969 3.744568 4.035309 2.679169 2.147681 42 H 2.758850 4.154232 6.485940 6.219240 7.373023 43 H 3.082911 4.120035 6.095579 6.159886 7.451865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454159 3.720390 32 H 11.912833 13.227970 13.598337 12.712984 11.340643 33 H 11.050889 12.175510 12.169798 11.034527 9.786418 34 H 6.960543 8.219199 8.620547 7.867072 6.541887 35 H 8.145375 8.963194 8.751175 7.671389 6.704169 36 H 6.255144 7.325407 7.327914 6.258910 4.971237 37 H 2.922557 4.252531 5.282344 5.303572 4.304201 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736074 9.783915 8.717553 7.449449 43 H 8.518496 9.747286 10.032392 9.151093 7.833146 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458553 4.166984 0.000000 34 H 10.006950 5.504097 6.080902 0.000000 35 H 9.853032 7.879758 6.995977 4.191210 0.000000 36 H 8.646051 6.865145 4.864171 3.963010 5.178533 37 H 6.621963 9.745318 9.770896 5.004843 7.558299 38 H 4.582937 11.781743 11.257362 6.905184 8.589640 39 H 2.675689 14.045568 13.147785 9.024565 9.917449 40 H 2.676309 13.174793 11.220751 8.448172 7.758482 41 H 4.595884 10.705687 8.914642 6.104828 5.946097 42 H 11.092782 5.195700 2.573313 4.785294 6.272439 43 H 11.397378 4.810915 3.530601 4.753899 7.327027 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591464 2.279718 0.000000 39 H 8.314139 4.705905 2.453792 0.000000 40 H 6.590755 6.321164 4.956572 4.303199 0.000000 41 H 4.194861 4.776299 4.296273 4.955355 2.475330 42 H 2.491766 7.491308 8.824390 10.690173 8.997817 43 H 3.227698 6.971430 8.519116 10.597554 9.609848 41 42 43 41 H 0.000000 42 H 6.657808 0.000000 43 H 7.235699 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258680 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798834081 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457352156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000001 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2154 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001342 -0.000000147 -0.000000108 2 9 -0.000000244 -0.000001674 0.000000009 3 9 -0.000001240 0.000001118 0.000000173 4 8 0.000000995 0.000000693 0.000000011 5 1 0.000001243 0.000000715 -0.000000252 6 7 -0.000000053 0.000001839 0.000000142 7 7 0.000000941 0.000001481 -0.000000192 8 7 0.000000211 0.000001836 0.000000121 9 7 0.000000033 -0.000000175 -0.000000042 10 7 -0.000000966 -0.000002023 0.000000063 11 6 0.000000574 0.000001587 -0.000000283 12 6 -0.000000176 0.000002208 0.000000102 13 6 0.000000298 0.000001604 -0.000000003 14 6 0.000000615 0.000000936 -0.000000064 15 6 -0.000000421 0.000000348 -0.000000006 16 6 0.000000132 -0.000000590 0.000000054 17 6 -0.000000615 -0.000000729 0.000000086 18 6 -0.000001300 -0.000001203 0.000000190 19 6 -0.000001312 -0.000000023 0.000000125 20 6 -0.000001046 0.000000458 -0.000000015 21 6 -0.000000038 0.000000468 0.000000005 22 6 0.000000471 0.000000044 -0.000000091 23 6 0.000001163 -0.000000699 -0.000000057 24 6 0.000000481 -0.000000617 -0.000000042 25 6 0.000000209 -0.000000902 0.000000011 26 6 0.000000621 -0.000001176 -0.000000020 27 6 0.000000395 -0.000001498 -0.000000107 28 6 -0.000000427 -0.000001467 0.000000089 29 6 -0.000000897 -0.000001162 0.000000075 30 6 -0.000000581 -0.000000768 0.000000082 31 6 -0.000000744 -0.000001608 0.000000082 32 1 0.000001028 0.000001441 -0.000000142 33 1 -0.000000720 0.000002436 0.000000027 34 1 0.000000562 -0.000000646 -0.000000009 35 1 -0.000001678 -0.000001272 0.000000094 36 1 -0.000000405 0.000000971 -0.000000012 37 1 0.000001635 -0.000001081 -0.000000125 38 1 0.000001249 -0.000001322 -0.000000115 39 1 0.000000707 -0.000001794 -0.000000037 40 1 -0.000001485 -0.000001000 0.000000143 41 1 -0.000000939 -0.000000524 0.000000089 42 1 -0.000000306 0.000001909 -0.000000006 43 1 0.000000690 0.000002006 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002436 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000049 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 68 DE= -2.96D-11 DEPred=-1.89D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00185 0.00288 0.00842 0.01072 Eigenvalues --- 0.01185 0.01446 0.01532 0.01592 0.01799 Eigenvalues --- 0.01861 0.01892 0.01960 0.02058 0.02088 Eigenvalues --- 0.02100 0.02115 0.02151 0.02160 0.02190 Eigenvalues --- 0.02205 0.02212 0.02221 0.02281 0.02377 Eigenvalues --- 0.02442 0.02477 0.02549 0.02577 0.02698 Eigenvalues --- 0.02730 0.03506 0.04291 0.05387 0.05609 Eigenvalues --- 0.05830 0.06181 0.06672 0.07202 0.07632 Eigenvalues --- 0.07802 0.08341 0.09034 0.10194 0.12235 Eigenvalues --- 0.13144 0.14295 0.15644 0.15881 0.15956 Eigenvalues --- 0.15981 0.16001 0.16009 0.16039 0.16091 Eigenvalues --- 0.16578 0.17676 0.18373 0.19686 0.21182 Eigenvalues --- 0.21947 0.22257 0.22788 0.22958 0.23821 Eigenvalues --- 0.24055 0.24228 0.24464 0.24895 0.24980 Eigenvalues --- 0.25015 0.25433 0.25970 0.26798 0.27335 Eigenvalues --- 0.28626 0.29628 0.30561 0.30884 0.32029 Eigenvalues --- 0.32386 0.33151 0.34322 0.34804 0.34987 Eigenvalues --- 0.35032 0.35188 0.35227 0.35337 0.35401 Eigenvalues --- 0.35429 0.35455 0.35624 0.35694 0.35754 Eigenvalues --- 0.35984 0.36001 0.36306 0.40072 0.40615 Eigenvalues --- 0.42041 0.42555 0.43936 0.45814 0.46224 Eigenvalues --- 0.46646 0.47838 0.48500 0.48701 0.49883 Eigenvalues --- 0.50241 0.51372 0.52226 0.52869 0.53645 Eigenvalues --- 0.54877 0.56814 0.57769 0.58156 0.63014 Eigenvalues --- 0.65069 0.67188 1.28183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.66372693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96496 0.03504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.958299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727230 5.241079 7.313620 2 9 0 -1.081353 8.017170 3.886922 3 9 0 3.942468 9.708325 4.066161 4 8 0 3.113862 5.632728 4.849603 5 1 0 3.282117 5.418397 3.910311 6 7 0 5.206229 7.486943 0.927392 7 7 0 4.349404 6.049168 2.434138 8 7 0 4.957282 7.084196 3.061981 9 7 0 2.067193 7.504668 8.473890 10 7 0 -0.540616 9.411112 15.373803 11 6 0 4.522804 6.339686 1.157276 12 6 0 5.457078 7.928632 2.149177 13 6 0 4.960867 7.154010 4.513239 14 6 0 3.562656 6.916473 5.053996 15 6 0 2.450285 8.030527 4.955657 16 6 0 1.092430 7.559629 4.617354 17 6 0 0.153123 8.435575 4.211315 18 6 0 0.395703 9.854151 4.353593 19 6 0 1.685417 10.264664 4.333183 20 6 0 2.693487 9.394608 4.472779 21 6 0 3.119559 7.537857 6.307043 22 6 0 2.338274 6.871689 7.369265 23 6 0 1.066937 5.465423 8.879554 24 6 0 1.346014 6.720197 9.346121 25 6 0 0.942467 7.281828 10.650000 26 6 0 0.409340 6.470500 11.659577 27 6 0 0.024163 7.012978 12.874871 28 6 0 0.174512 8.386492 13.099237 29 6 0 0.712656 9.206923 12.101752 30 6 0 1.092224 8.653156 10.889179 31 6 0 -0.220891 8.953121 14.357183 32 1 0 4.143320 5.700721 0.373288 33 1 0 5.982893 8.833412 2.414359 34 1 0 0.856107 6.508088 4.713502 35 1 0 -0.443157 10.491901 4.627540 36 1 0 3.765469 8.310104 6.711941 37 1 0 0.508875 4.673433 9.356974 38 1 0 0.301241 5.402491 11.506969 39 1 0 -0.386322 6.377565 13.651167 40 1 0 0.829756 10.270162 12.277719 41 1 0 1.509337 9.282312 10.112175 42 1 0 5.360763 8.120024 4.807260 43 1 0 5.603796 6.363878 4.908935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228488 0.000000 3 F 5.950593 5.303859 0.000000 4 O 2.854386 4.920584 4.232123 0.000000 5 H 3.745882 5.078783 4.343252 0.978016 0.000000 6 N 7.611258 6.969480 4.047654 4.816622 4.108393 7 N 5.598049 5.956235 4.027224 2.744897 1.927709 8 N 5.648606 6.165718 2.987353 2.949669 2.510125 9 N 2.566248 5.587153 5.272650 4.211310 5.162830 10 N 9.354082 11.583778 12.167545 11.763936 12.726614 11 C 6.850019 6.455347 4.488445 4.014746 3.157100 12 C 6.914201 6.765994 3.022611 4.249016 3.759431 13 C 4.685920 6.135613 2.785955 2.416375 2.488789 14 C 3.358814 4.913290 2.985718 1.375207 1.905505 15 C 3.723415 3.689830 2.415123 2.490185 2.933925 16 C 3.612271 2.338420 3.611568 2.802334 3.143169 17 C 4.723019 1.343215 4.000012 4.126661 4.357128 18 C 5.640493 2.402910 3.561379 5.045277 5.310724 19 C 5.841332 3.592409 2.339891 4.874625 5.120016 20 C 5.124044 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871796 3.226401 2.398683 3.203570 22 C 1.742228 5.013252 4.640091 2.912947 3.868754 23 C 1.714196 6.004410 7.031334 4.523097 5.440828 24 C 2.542474 6.113682 6.599126 4.952429 5.915336 25 C 3.988977 7.097592 7.631175 6.409297 7.373584 26 C 4.704853 8.064026 8.979224 7.375096 8.331319 27 C 6.080096 9.111191 10.010564 8.709550 9.670588 28 C 6.765938 9.304857 9.876295 9.180385 10.144120 29 C 6.299482 8.492198 8.674896 8.434117 9.383750 30 C 4.982982 7.359383 7.469327 7.048864 7.997742 31 C 8.196719 10.547169 11.126950 10.608471 11.571623 32 H 7.363218 6.708858 5.453306 4.593670 3.651289 33 H 7.417431 7.262112 2.767175 4.940256 4.603737 34 H 3.020725 2.591199 4.492905 2.425332 2.778141 35 H 6.284642 2.660846 4.490306 6.026048 6.335023 36 H 3.733008 5.617671 2.997749 3.325844 4.055210 37 H 2.445794 6.605367 8.070465 5.293638 6.157271 38 H 4.432118 8.173937 9.336186 7.230793 8.160581 39 H 6.776666 9.925314 11.031986 9.501242 10.452833 40 H 7.123160 8.895718 8.799677 9.049853 9.978337 41 H 4.920462 6.860469 6.531148 6.602168 7.519022 42 H 5.269983 6.508338 2.254659 3.352163 3.524779 43 H 4.697974 6.961976 3.828264 2.595742 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173340 6.618578 6.149648 0.000000 10 N 15.666124 14.235516 13.682923 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400699 12 C 1.323167 2.200120 1.340179 7.188398 14.596603 13 C 3.609618 2.432535 1.452941 4.917628 12.381950 14 C 4.478352 2.869643 2.437466 3.778631 11.382376 15 C 4.910970 3.726996 3.281247 3.577884 10.926540 16 C 5.526703 4.201881 4.193126 3.978197 11.036124 17 C 6.100650 5.144130 5.121243 4.764430 11.226491 18 C 6.362679 5.813257 5.490802 5.028996 11.068786 19 C 5.631275 5.336066 4.736711 4.990870 11.295090 20 C 4.745822 4.253245 3.528898 4.469117 11.370665 21 C 5.770392 4.327599 3.756789 2.409108 9.955506 22 C 7.078237 5.392279 5.045499 1.301669 8.877460 23 C 9.190058 7.256635 7.183270 2.307292 7.767107 24 C 9.293232 7.566118 7.257008 1.377055 6.865373 25 C 10.618420 8.979257 8.586957 2.459699 5.389592 26 C 11.799283 10.040436 9.745720 3.737188 4.831676 27 C 13.031527 11.342202 10.983330 4.876922 3.509229 28 C 13.201560 11.689190 11.194525 5.074810 2.595169 29 C 12.166218 10.800931 10.209813 4.230109 3.509801 30 C 10.840769 9.427497 8.869348 2.846614 4.832445 31 C 14.558935 13.095020 12.565347 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554782 16.146880 33 H 2.151106 3.228110 2.128626 7.335952 14.520231 34 H 5.849475 4.196336 4.458594 4.074361 11.136445 35 H 7.391646 6.893296 6.574813 5.479035 10.800915 36 H 6.017839 4.873645 4.030568 2.576302 9.735627 37 H 10.051807 8.035420 8.076326 3.350236 7.729765 38 H 11.846151 9.956008 9.789008 4.091125 5.632954 39 H 13.942804 12.180176 11.882100 5.839032 3.491947 40 H 12.479172 11.273899 10.588516 4.862954 3.493082 41 H 10.062335 8.801787 8.150170 2.480968 5.648330 42 H 3.934215 3.308021 2.069235 4.966935 12.171484 43 H 4.155962 2.792341 2.085205 5.149550 12.512110 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612655 1.517840 0.000000 15 C 4.645641 4.114306 2.695744 1.577389 0.000000 16 C 5.022736 5.027744 3.891037 2.589657 1.476470 17 C 5.728352 5.713260 4.984773 3.826577 2.448481 18 C 6.292922 5.846758 5.306314 4.376083 2.812364 19 C 5.791598 4.944932 4.520748 3.905634 2.442102 20 C 4.865338 3.896877 3.187935 2.689687 1.467322 21 C 5.470358 4.785870 2.599132 1.467167 1.586473 22 C 6.606362 6.171984 3.887748 2.619463 2.679731 23 C 8.505348 8.404685 6.089231 4.792604 4.887779 24 C 8.791699 8.375987 6.050794 4.834703 4.713020 25 C 10.189125 9.646971 7.336464 6.189841 5.937980 26 C 11.279895 10.865243 8.500219 7.333211 7.179254 27 C 12.569532 12.058006 9.711222 8.584656 8.344785 28 C 12.872743 12.166305 9.906946 8.852479 8.463082 29 C 11.938168 11.099429 8.935730 7.939743 7.447815 30 C 10.575016 9.796148 7.607000 6.570270 6.118715 31 C 14.267804 13.502752 11.269013 10.247558 9.817080 32 H 1.080241 3.137408 4.463141 4.870756 5.412252 33 H 3.151316 1.079551 2.875801 4.062006 4.425171 34 H 5.110751 5.455515 4.160093 2.758282 2.217626 35 H 7.344685 6.893867 6.352799 5.386286 3.812876 36 H 5.942257 4.881176 2.756778 2.175344 2.211878 37 H 9.280252 9.329168 7.031022 5.733448 5.866068 38 H 11.216777 10.978721 8.584416 7.387139 7.378663 39 H 13.423795 12.994110 10.615886 9.476085 9.294650 40 H 12.359268 11.379026 9.330790 8.420103 7.826536 41 H 9.895972 8.990353 6.913090 5.949662 5.389065 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175885 1.092814 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639086 3.741352 4.074380 3.659011 2.644539 22 C 3.098130 4.146477 4.665077 4.599597 3.857581 23 C 4.748969 5.607969 6.340017 6.639633 6.124037 24 C 4.809386 5.543622 5.970770 6.148820 5.719931 25 C 6.040901 6.588692 6.823528 7.025059 6.759287 26 C 7.158611 7.707384 8.051502 8.348658 8.088126 27 C 8.344256 8.780525 8.990133 9.289438 9.131955 28 C 8.571384 8.888084 8.870696 9.091428 9.043081 29 C 7.672941 7.947771 7.781603 7.900364 7.884170 30 C 6.366442 6.747082 6.681423 6.777161 6.654621 31 C 9.926273 10.165942 10.062995 10.287601 10.314550 32 H 5.547573 6.175075 6.865744 6.523161 5.705493 33 H 5.512925 6.113390 6.001602 4.919214 3.920743 34 H 1.082050 2.112246 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477879 4.395215 4.393314 3.715562 2.709084 37 H 5.579845 6.384205 7.203227 7.608192 7.135642 38 H 7.262646 7.902412 8.425972 8.776097 8.434433 39 H 9.230047 9.676632 9.957063 10.306622 10.140541 40 H 8.130017 8.300025 7.946901 7.990484 8.071999 41 H 5.773604 6.113626 5.893084 5.864534 5.763471 42 H 4.309150 5.251117 5.278714 4.281634 2.975030 43 H 4.676245 5.872686 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492889 5.521991 4.950444 3.765428 2.422063 30 C 5.133220 4.137155 3.768404 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705425 4.229637 32 H 6.295444 7.319362 9.048540 9.453888 10.879162 33 H 5.003013 6.456215 8.792539 8.603235 9.779524 34 H 2.953475 3.063022 4.299720 4.663277 5.987331 35 H 4.923418 5.325350 6.754664 6.300150 6.963802 36 H 1.085130 2.130258 4.480272 3.914137 4.953282 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288238 4.840314 2.737437 2.738095 2.162747 39 H 8.220318 6.865120 5.070725 4.653150 3.404464 40 H 6.953967 6.157773 5.889762 4.632822 3.404749 41 H 4.484971 3.744568 4.035308 2.679169 2.147681 42 H 2.758852 4.154233 6.485941 6.219243 7.373027 43 H 3.082915 4.120040 6.095583 6.159894 7.451875 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912829 13.227965 13.598331 12.712977 11.340636 33 H 11.050878 12.175498 12.169785 11.034514 9.786404 34 H 6.960529 8.219184 8.620530 7.867053 6.541868 35 H 8.145425 8.963245 8.751224 7.671435 6.704214 36 H 6.255145 7.325409 7.327917 6.258915 4.971241 37 H 2.922557 4.252530 5.282343 5.303571 4.304201 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736077 9.783920 8.717561 7.449456 43 H 8.518504 9.747295 10.032405 9.151107 7.833160 31 32 33 34 35 31 C 0.000000 32 H 15.005791 0.000000 33 H 13.458541 4.166984 0.000000 34 H 10.006932 5.504096 6.080882 0.000000 35 H 9.853080 7.879711 6.995918 4.191210 0.000000 36 H 8.646054 6.865142 4.864158 3.963005 5.178561 37 H 6.621962 9.745314 9.770886 5.004834 7.558338 38 H 4.582937 11.781739 11.257351 6.905173 8.589689 39 H 2.675689 14.045564 13.147773 9.024551 9.917501 40 H 2.676309 13.174786 11.220737 8.448152 7.758525 41 H 4.595884 10.705680 8.914628 6.104809 5.946137 42 H 11.092788 5.195700 2.573314 4.785295 6.272446 43 H 11.397392 4.810911 3.530613 4.753898 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591463 2.279719 0.000000 39 H 8.314141 4.705904 2.453792 0.000000 40 H 6.590760 6.321163 4.956572 4.303199 0.000000 41 H 4.194867 4.776298 4.296273 4.955355 2.475330 42 H 2.491767 7.491309 8.824390 10.690175 8.997826 43 H 3.227704 6.971433 8.519120 10.597562 9.609864 41 42 43 41 H 0.000000 42 H 6.657816 0.000000 43 H 7.235714 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258684 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8804130977 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8462648899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000002 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001304 -0.000000270 -0.000000098 2 9 -0.000000353 -0.000001688 0.000000043 3 9 -0.000001133 0.000001155 -0.000000043 4 8 0.000001088 0.000000678 -0.000000093 5 1 0.000001194 0.000000781 -0.000000108 6 7 0.000000111 0.000001928 -0.000000006 7 7 0.000000701 0.000001505 -0.000000137 8 7 0.000000292 0.000001795 -0.000000073 9 7 0.000000113 -0.000000174 0.000000006 10 7 -0.000000945 -0.000001989 0.000000041 11 6 0.000000687 0.000001581 -0.000000111 12 6 -0.000000154 0.000002147 0.000000057 13 6 0.000000116 0.000001683 0.000000077 14 6 0.000000334 0.000001085 -0.000000071 15 6 -0.000000338 -0.000000093 0.000000114 16 6 0.000000017 -0.000000426 -0.000000106 17 6 -0.000000228 -0.000001004 0.000000020 18 6 -0.000001325 -0.000000710 0.000000132 19 6 -0.000001851 -0.000000145 0.000000140 20 6 -0.000000849 0.000000427 0.000000211 21 6 -0.000000016 0.000000599 -0.000000014 22 6 0.000000429 0.000000125 -0.000000076 23 6 0.000001180 -0.000000735 -0.000000087 24 6 0.000000488 -0.000000558 -0.000000049 25 6 0.000000182 -0.000000892 0.000000010 26 6 0.000000635 -0.000001220 -0.000000071 27 6 0.000000353 -0.000001607 -0.000000069 28 6 -0.000000389 -0.000001459 -0.000000019 29 6 -0.000000846 -0.000001041 0.000000046 30 6 -0.000000555 -0.000000828 0.000000046 31 6 -0.000000824 -0.000001609 0.000000300 32 1 0.000001042 0.000001442 -0.000000107 33 1 -0.000000693 0.000002348 0.000000046 34 1 0.000000608 -0.000000574 -0.000000107 35 1 -0.000001547 -0.000001399 0.000000264 36 1 -0.000000405 0.000000911 0.000000043 37 1 0.000001648 -0.000001070 -0.000000143 38 1 0.000001219 -0.000001266 -0.000000105 39 1 0.000000685 -0.000001782 -0.000000036 40 1 -0.000001463 -0.000001018 0.000000160 41 1 -0.000000928 -0.000000531 0.000000094 42 1 -0.000000281 0.000001874 0.000000005 43 1 0.000000695 0.000002029 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000070 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 69 DE= 2.82D-11 DEPred=-8.96D-12 R=-3.15D+00 Trust test=-3.15D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00250 0.00283 0.00929 0.01064 Eigenvalues --- 0.01186 0.01474 0.01561 0.01584 0.01801 Eigenvalues --- 0.01860 0.01896 0.02002 0.02073 0.02086 Eigenvalues --- 0.02104 0.02148 0.02151 0.02168 0.02191 Eigenvalues --- 0.02205 0.02212 0.02222 0.02284 0.02376 Eigenvalues --- 0.02442 0.02449 0.02552 0.02597 0.02707 Eigenvalues --- 0.02750 0.03547 0.04782 0.05320 0.05685 Eigenvalues --- 0.05858 0.06228 0.06678 0.07289 0.07683 Eigenvalues --- 0.07844 0.08321 0.09027 0.10074 0.12282 Eigenvalues --- 0.12958 0.14569 0.15674 0.15881 0.15966 Eigenvalues --- 0.15992 0.16002 0.16009 0.16038 0.16103 Eigenvalues --- 0.16617 0.17694 0.18342 0.19542 0.21155 Eigenvalues --- 0.21973 0.22266 0.22829 0.22948 0.23861 Eigenvalues --- 0.24003 0.24258 0.24514 0.24917 0.24994 Eigenvalues --- 0.25051 0.25506 0.25972 0.26991 0.27268 Eigenvalues --- 0.28608 0.29996 0.30555 0.30791 0.31675 Eigenvalues --- 0.32374 0.33194 0.34400 0.34745 0.34996 Eigenvalues --- 0.35063 0.35187 0.35215 0.35338 0.35411 Eigenvalues --- 0.35432 0.35460 0.35575 0.35679 0.35765 Eigenvalues --- 0.35981 0.36007 0.36351 0.40297 0.40543 Eigenvalues --- 0.42059 0.42555 0.43715 0.45825 0.46541 Eigenvalues --- 0.46672 0.47829 0.48540 0.48854 0.49976 Eigenvalues --- 0.50670 0.51193 0.52180 0.52918 0.53632 Eigenvalues --- 0.54851 0.56743 0.57687 0.58210 0.62847 Eigenvalues --- 0.64871 0.66942 1.28305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.07635847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24435 0.75565 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 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0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.217140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727223 5.241083 7.313616 2 9 0 -1.081363 8.017166 3.886930 3 9 0 3.942453 9.708325 4.066137 4 8 0 3.113863 5.632729 4.849602 5 1 0 3.282118 5.418398 3.910310 6 7 0 5.206254 7.486935 0.927394 7 7 0 4.349407 6.049171 2.434138 8 7 0 4.957287 7.084198 3.061983 9 7 0 2.067189 7.504669 8.473887 10 7 0 -0.540605 9.411112 15.373806 11 6 0 4.522819 6.339684 1.157276 12 6 0 5.457096 7.928627 2.149180 13 6 0 4.960865 7.154015 4.513240 14 6 0 3.562652 6.916476 5.053993 15 6 0 2.450280 8.030525 4.955650 16 6 0 1.092425 7.559626 4.617348 17 6 0 0.153114 8.435571 4.211320 18 6 0 0.395692 9.854148 4.353607 19 6 0 1.685405 10.264660 4.333189 20 6 0 2.693478 9.394607 4.472772 21 6 0 3.119552 7.537861 6.307039 22 6 0 2.338268 6.871691 7.369262 23 6 0 1.066931 5.465425 8.879551 24 6 0 1.346011 6.720199 9.346119 25 6 0 0.942467 7.281829 10.649999 26 6 0 0.409333 6.470503 11.659573 27 6 0 0.024159 7.012979 12.874869 28 6 0 0.174517 8.386493 13.099239 29 6 0 0.712668 9.206922 12.101756 30 6 0 1.092232 8.653155 10.889181 31 6 0 -0.220883 8.953121 14.357185 32 1 0 4.143337 5.700718 0.373288 33 1 0 5.982916 8.833404 2.414362 34 1 0 0.856105 6.508083 4.713490 35 1 0 -0.443166 10.491894 4.627569 36 1 0 3.765459 8.310110 6.711937 37 1 0 0.508870 4.673435 9.356971 38 1 0 0.301226 5.402494 11.506963 39 1 0 -0.386331 6.377568 13.651162 40 1 0 0.829774 10.270160 12.277725 41 1 0 1.509350 9.282311 10.112179 42 1 0 5.360757 8.120032 4.807260 43 1 0 5.603795 6.363887 4.908942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228477 0.000000 3 F 5.950598 5.303854 0.000000 4 O 2.854387 4.920589 4.232122 0.000000 5 H 3.745882 5.078790 4.343247 0.978016 0.000000 6 N 7.611264 6.969514 4.047649 4.816627 4.108397 7 N 5.598050 5.956246 4.027211 2.744897 1.927709 8 N 5.648608 6.165733 2.987349 2.949671 2.510127 9 N 2.566248 5.587147 5.272663 4.211310 5.162830 10 N 9.354082 11.583775 12.167561 11.763936 12.726615 11 C 6.850022 6.455371 4.488433 4.014749 3.157103 12 C 6.914207 6.766023 3.022613 4.249020 3.759436 13 C 4.685921 6.135619 2.785958 2.416375 2.488791 14 C 3.358815 4.913292 2.985720 1.375207 1.905504 15 C 3.723413 3.689830 2.415124 2.490184 2.933922 16 C 3.612267 2.338420 3.611565 2.802335 3.143169 17 C 4.723009 1.343215 4.000009 4.126664 4.357133 18 C 5.640478 2.402911 3.561379 5.045279 5.310729 19 C 5.841320 3.592407 2.339892 4.874624 5.120017 20 C 5.124042 4.060786 1.350448 3.804004 4.058706 21 C 2.868269 4.871792 3.226411 2.398684 3.203570 22 C 1.742228 5.013245 4.640101 2.912947 3.868754 23 C 1.714196 6.004400 7.031343 4.523097 5.440829 24 C 2.542474 6.113674 6.599138 4.952429 5.915337 25 C 3.988977 7.097585 7.631189 6.409298 7.373584 26 C 4.704853 8.064014 8.979238 7.375097 8.331320 27 C 6.080096 9.111181 10.010578 8.709550 9.670589 28 C 6.765939 9.304852 9.876311 9.180385 10.144120 29 C 6.299483 8.492198 8.674912 8.434117 9.383750 30 C 4.982982 7.359383 7.469343 7.048864 7.997743 31 C 8.196719 10.547164 11.126966 10.608472 11.571624 32 H 7.363222 6.708882 5.453292 4.593673 3.651292 33 H 7.417438 7.262145 2.767188 4.940261 4.603741 34 H 3.020727 2.591200 4.492901 2.425333 2.778138 35 H 6.284621 2.660849 4.490306 6.026047 6.335027 36 H 3.733009 5.617666 2.997764 3.325844 4.055210 37 H 2.445794 6.605356 8.070473 5.293638 6.157271 38 H 4.432119 8.173920 9.336199 7.230794 8.160582 39 H 6.776666 9.925300 11.032001 9.501243 10.452833 40 H 7.123160 8.895722 8.799694 9.049853 9.978337 41 H 4.920462 6.860474 6.531164 6.602168 7.519022 42 H 5.269985 6.508341 2.254667 3.352163 3.524780 43 H 4.697974 6.961981 3.828269 2.595742 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173347 6.618577 6.149648 0.000000 10 N 15.666131 14.235515 13.682922 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400703 12 C 1.323167 2.200120 1.340179 7.188403 14.596607 13 C 3.609618 2.432535 1.452941 4.917625 12.381945 14 C 4.478356 2.869641 2.437466 3.778631 11.382375 15 C 4.910980 3.726992 3.281249 3.577887 10.926546 16 C 5.526720 4.201882 4.193132 3.978201 11.036131 17 C 6.100681 5.144138 5.121256 4.764425 11.226488 18 C 6.362715 5.813267 5.490817 5.028982 11.068773 19 C 5.631303 5.336070 4.736720 4.990861 11.295083 20 C 4.745836 4.253242 3.528902 4.469119 11.370669 21 C 5.770398 4.327598 3.756790 2.409108 9.955505 22 C 7.078243 5.392278 5.045500 1.301669 8.877460 23 C 9.190065 7.256635 7.183272 2.307292 7.767108 24 C 9.293238 7.566118 7.257009 1.377055 6.865373 25 C 10.618427 8.979257 8.586957 2.459699 5.389592 26 C 11.799290 10.040436 9.745720 3.737189 4.831676 27 C 13.031534 11.342202 10.983331 4.876922 3.509229 28 C 13.201567 11.689189 11.194524 5.074810 2.595169 29 C 12.166225 10.800930 10.209811 4.230109 3.509801 30 C 10.840776 9.427495 8.869347 2.846613 4.832445 31 C 14.558942 13.095019 12.565346 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146885 33 H 2.151106 3.228110 2.128626 7.335959 14.520237 34 H 5.849484 4.196331 4.458596 4.074371 11.136460 35 H 7.391686 6.893307 6.574827 5.479011 10.800889 36 H 6.017843 4.873644 4.030568 2.576300 9.735624 37 H 10.051814 8.035421 8.076328 3.350236 7.729766 38 H 11.846158 9.956009 9.789010 4.091126 5.632954 39 H 13.942811 12.180176 11.882100 5.839032 3.491947 40 H 12.479179 11.273897 10.588514 4.862953 3.493082 41 H 10.062342 8.801785 8.150168 2.480966 5.648330 42 H 3.934214 3.308020 2.069235 4.966932 12.171477 43 H 4.155959 2.792345 2.085205 5.149544 12.512099 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612660 1.517839 0.000000 15 C 4.645644 4.114317 2.695743 1.577386 0.000000 16 C 5.022744 5.027760 3.891039 2.589657 1.476471 17 C 5.728373 5.713287 4.984778 3.826578 2.448482 18 C 6.292946 5.846789 5.306317 4.376082 2.812364 19 C 5.791613 4.944957 4.520749 3.905631 2.442100 20 C 4.865342 3.896892 3.187935 2.689687 1.467322 21 C 5.470361 4.785876 2.599131 1.467167 1.586473 22 C 6.606365 6.171990 3.887747 2.619464 2.679732 23 C 8.505352 8.404690 6.089230 4.792605 4.887780 24 C 8.791703 8.375993 6.050791 4.834704 4.713023 25 C 10.189129 9.646976 7.336461 6.189841 5.937984 26 C 11.279899 10.865248 8.500218 7.333212 7.179256 27 C 12.569536 12.058011 9.711219 8.584657 8.344788 28 C 12.872747 12.166309 9.906942 8.852479 8.463087 29 C 11.938171 11.099433 8.935724 7.939742 7.447821 30 C 10.575020 9.796152 7.606994 6.570270 6.118721 31 C 14.267808 13.502757 11.269008 10.247558 9.817085 32 H 1.080241 3.137408 4.463142 4.870756 5.412253 33 H 3.151316 1.079551 2.875800 4.062012 4.425186 34 H 5.110753 5.455524 4.160094 2.758283 2.217626 35 H 7.344712 6.893900 6.352799 5.386282 3.812874 36 H 5.942258 4.881180 2.756777 2.175344 2.211879 37 H 9.280257 9.329173 7.031021 5.733449 5.866068 38 H 11.216781 10.978727 8.584417 7.387141 7.378664 39 H 13.423799 12.994115 10.615884 9.476086 9.294653 40 H 12.359272 11.379030 9.330782 8.420102 7.826544 41 H 9.895975 8.990357 6.913082 5.949661 5.389073 42 H 4.146584 2.666704 1.086070 2.177752 2.915631 43 H 3.904368 3.175881 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783807 2.389212 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639087 3.741347 4.074371 3.659003 2.644538 22 C 3.098130 4.146470 4.665064 4.599587 3.857581 23 C 4.748969 5.607959 6.340001 6.639622 6.124037 24 C 4.809388 5.543614 5.970755 6.148809 5.719933 25 C 6.040905 6.588686 6.823513 7.025050 6.759290 26 C 7.158613 7.707374 8.051483 8.348646 8.088128 27 C 8.344259 8.780516 8.990115 9.289427 9.131957 28 C 8.571390 8.888080 8.870682 9.091420 9.043085 29 C 7.672950 7.947770 7.781592 7.900358 7.884176 30 C 6.366451 6.747081 6.681413 6.777155 6.654626 31 C 9.926280 10.165938 10.062981 10.287593 10.314554 32 H 5.547580 6.175095 6.865767 6.523175 5.705495 33 H 5.512945 6.113421 6.001638 4.919247 3.920765 34 H 1.082050 2.112246 3.396711 3.865778 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477879 4.395209 4.393302 3.715553 2.709084 37 H 5.579844 6.384195 7.203211 7.608181 7.135641 38 H 7.262645 7.902398 8.425950 8.776083 8.434434 39 H 9.230048 9.676621 9.957043 10.306610 10.140542 40 H 8.130028 8.300028 7.946895 7.990481 8.072006 41 H 5.773616 6.113630 5.893079 5.864531 5.763478 42 H 4.309151 5.251119 5.278715 4.281633 2.975029 43 H 4.676247 5.872689 6.294018 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492888 5.521990 4.950445 3.765428 2.422063 30 C 5.133218 4.137155 3.768405 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295446 7.319365 9.048544 9.453892 10.879167 33 H 5.003021 6.456222 8.792545 8.603242 9.779531 34 H 2.953479 3.063029 4.299727 4.663288 5.987344 35 H 4.923403 5.325329 6.754638 6.300123 6.963775 36 H 1.085130 2.130258 4.480272 3.914136 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288239 4.840315 2.737436 2.738096 2.162747 39 H 8.220319 6.865120 5.070725 4.653150 3.404464 40 H 6.953965 6.157772 5.889763 4.632822 3.404749 41 H 4.484969 3.744567 4.035309 2.679169 2.147681 42 H 2.758851 4.154232 6.485941 6.219240 7.373023 43 H 3.082913 4.120037 6.095581 6.159888 7.451868 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912833 13.227970 13.598336 12.712982 11.340641 33 H 11.050885 12.175505 12.169791 11.034520 9.786410 34 H 6.960538 8.219195 8.620544 7.867069 6.541885 35 H 8.145393 8.963213 8.751196 7.671413 6.704192 36 H 6.255145 7.325408 7.327914 6.258910 4.971236 37 H 2.922556 4.252531 5.282344 5.303572 4.304202 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736074 9.783915 8.717553 7.449449 43 H 8.518499 9.747289 10.032396 9.151095 7.833148 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458546 4.166984 0.000000 34 H 10.006946 5.504097 6.080896 0.000000 35 H 9.853054 7.879739 6.995956 4.191210 0.000000 36 H 8.646051 6.865143 4.864165 3.963008 5.178542 37 H 6.621963 9.745318 9.770892 5.004840 7.558312 38 H 4.582937 11.781743 11.257359 6.905179 8.589655 39 H 2.675690 14.045568 13.147780 9.024560 9.917467 40 H 2.676309 13.174791 11.220742 8.448170 7.758507 41 H 4.595884 10.705685 8.914633 6.104827 5.946121 42 H 11.092782 5.195700 2.573314 4.785296 6.272443 43 H 11.397382 4.810914 3.530605 4.753899 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591465 2.279717 0.000000 39 H 8.314140 4.705904 2.453792 0.000000 40 H 6.590754 6.321164 4.956572 4.303199 0.000000 41 H 4.194859 4.776299 4.296273 4.955355 2.475330 42 H 2.491766 7.491308 8.824391 10.690173 8.997816 43 H 3.227702 6.971431 8.519119 10.597557 9.609850 41 42 43 41 H 0.000000 42 H 6.657807 0.000000 43 H 7.235700 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800918067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459436081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000001 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2153 376. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001342 -0.000000270 -0.000000118 2 9 -0.000000252 -0.000001667 0.000000036 3 9 -0.000001228 0.000001150 0.000000189 4 8 0.000001067 0.000000634 -0.000000130 5 1 0.000001196 0.000000780 -0.000000106 6 7 -0.000000092 0.000002111 -0.000000090 7 7 0.000001015 0.000001424 -0.000000031 8 7 0.000000265 0.000001719 -0.000000062 9 7 0.000000040 -0.000000116 -0.000000016 10 7 -0.000001011 -0.000001929 0.000000148 11 6 0.000000666 0.000001637 -0.000000059 12 6 -0.000000246 0.000002049 0.000000074 13 6 0.000000293 0.000001706 -0.000000101 14 6 0.000000452 0.000000821 -0.000000008 15 6 -0.000000350 0.000000369 -0.000000021 16 6 0.000000062 -0.000000537 0.000000083 17 6 -0.000000511 -0.000000913 0.000000059 18 6 -0.000001321 -0.000001003 0.000000037 19 6 -0.000001405 -0.000000005 0.000000115 20 6 -0.000001013 0.000000340 0.000000109 21 6 0.000000012 0.000000566 -0.000000014 22 6 0.000000391 0.000000045 -0.000000005 23 6 0.000001190 -0.000000723 -0.000000112 24 6 0.000000518 -0.000000583 -0.000000060 25 6 0.000000190 -0.000000882 -0.000000011 26 6 0.000000666 -0.000001246 -0.000000019 27 6 0.000000372 -0.000001442 0.000000004 28 6 -0.000000445 -0.000001398 0.000000112 29 6 -0.000000944 -0.000001118 0.000000143 30 6 -0.000000594 -0.000000775 0.000000061 31 6 -0.000000675 -0.000001805 -0.000000086 32 1 0.000001023 0.000001452 -0.000000114 33 1 -0.000000745 0.000002395 0.000000037 34 1 0.000000587 -0.000000602 -0.000000019 35 1 -0.000001659 -0.000001315 0.000000098 36 1 -0.000000401 0.000000905 0.000000028 37 1 0.000001647 -0.000001054 -0.000000149 38 1 0.000001265 -0.000001287 -0.000000100 39 1 0.000000728 -0.000001783 -0.000000057 40 1 -0.000001497 -0.000001033 0.000000126 41 1 -0.000000947 -0.000000530 0.000000079 42 1 -0.000000316 0.000001885 0.000000019 43 1 0.000000665 0.000002028 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000064 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 70 DE= -8.19D-12 DEPred=-2.22D-11 R= 3.69D-01 Trust test= 3.69D-01 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00183 0.00301 0.00895 0.01068 Eigenvalues --- 0.01174 0.01474 0.01556 0.01593 0.01800 Eigenvalues --- 0.01861 0.01894 0.01988 0.02064 0.02085 Eigenvalues --- 0.02090 0.02106 0.02151 0.02160 0.02190 Eigenvalues --- 0.02205 0.02212 0.02222 0.02286 0.02378 Eigenvalues --- 0.02440 0.02461 0.02548 0.02577 0.02706 Eigenvalues --- 0.02760 0.03530 0.04659 0.05321 0.05659 Eigenvalues --- 0.05848 0.06116 0.06658 0.07305 0.07651 Eigenvalues --- 0.07843 0.08322 0.09015 0.10208 0.12235 Eigenvalues --- 0.12938 0.14387 0.15625 0.15883 0.15963 Eigenvalues --- 0.15987 0.16002 0.16009 0.16038 0.16095 Eigenvalues --- 0.16635 0.17690 0.18386 0.19564 0.21188 Eigenvalues --- 0.21970 0.22378 0.22780 0.22956 0.23826 Eigenvalues --- 0.24019 0.24241 0.24455 0.24913 0.24996 Eigenvalues --- 0.25058 0.25420 0.25977 0.26946 0.27369 Eigenvalues --- 0.28508 0.29757 0.30543 0.30781 0.31935 Eigenvalues --- 0.32333 0.33189 0.34376 0.34799 0.34982 Eigenvalues --- 0.35069 0.35188 0.35224 0.35335 0.35403 Eigenvalues --- 0.35431 0.35452 0.35577 0.35708 0.35761 Eigenvalues --- 0.35981 0.36003 0.36377 0.40285 0.40899 Eigenvalues --- 0.42092 0.42554 0.43830 0.45814 0.46306 Eigenvalues --- 0.46660 0.47847 0.48622 0.48710 0.49961 Eigenvalues --- 0.50301 0.51144 0.52267 0.52918 0.53656 Eigenvalues --- 0.54760 0.56771 0.57688 0.58140 0.62856 Eigenvalues --- 0.65129 0.67141 1.28315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-7.66477284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48481 0.51519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 0.00000 -0.00000 0.00000 -0.00000 2.59876 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 0.00000 2.98083 R22 2.77254 0.00000 -0.00000 0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 -0.00000 0.00000 -0.00000 2.77284 R25 2.99800 0.00000 -0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 0.00000 2.05751 R31 2.53018 -0.00000 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0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.316004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727225 5.241081 7.313618 2 9 0 -1.081358 8.017169 3.886922 3 9 0 3.942461 9.708325 4.066150 4 8 0 3.113861 5.632729 4.849602 5 1 0 3.282117 5.418398 3.910310 6 7 0 5.206242 7.486940 0.927394 7 7 0 4.349406 6.049169 2.434138 8 7 0 4.957285 7.084197 3.061982 9 7 0 2.067191 7.504668 8.473889 10 7 0 -0.540610 9.411113 15.373805 11 6 0 4.522813 6.339685 1.157276 12 6 0 5.457087 7.928630 2.149179 13 6 0 4.960865 7.154011 4.513240 14 6 0 3.562653 6.916475 5.053995 15 6 0 2.450282 8.030526 4.955653 16 6 0 1.092427 7.559628 4.617349 17 6 0 0.153119 8.435573 4.211315 18 6 0 0.395698 9.854150 4.353599 19 6 0 1.685411 10.264662 4.333186 20 6 0 2.693483 9.394608 4.472776 21 6 0 3.119555 7.537858 6.307041 22 6 0 2.338270 6.871690 7.369264 23 6 0 1.066933 5.465424 8.879553 24 6 0 1.346012 6.720198 9.346120 25 6 0 0.942467 7.281828 10.650000 26 6 0 0.409338 6.470501 11.659576 27 6 0 0.024163 7.012978 12.874871 28 6 0 0.174515 8.386493 13.099238 29 6 0 0.712661 9.206923 12.101753 30 6 0 1.092227 8.653155 10.889179 31 6 0 -0.220886 8.953121 14.357184 32 1 0 4.143330 5.700720 0.373287 33 1 0 5.982903 8.833409 2.414362 34 1 0 0.856106 6.508086 4.713493 35 1 0 -0.443161 10.491898 4.627555 36 1 0 3.765463 8.310106 6.711939 37 1 0 0.508872 4.673433 9.356973 38 1 0 0.301237 5.402492 11.506968 39 1 0 -0.386323 6.377566 13.651167 40 1 0 0.829763 10.270162 12.277721 41 1 0 1.509341 9.282311 10.112176 42 1 0 5.360760 8.120026 4.807261 43 1 0 5.603795 6.363881 4.908939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228484 0.000000 3 F 5.950596 5.303856 0.000000 4 O 2.854387 4.920585 4.232123 0.000000 5 H 3.745883 5.078786 4.343249 0.978016 0.000000 6 N 7.611262 6.969495 4.047651 4.816624 4.108395 7 N 5.598051 5.956241 4.027218 2.744898 1.927710 8 N 5.648608 6.165725 2.987351 2.949670 2.510126 9 N 2.566248 5.587153 5.272657 4.211310 5.162830 10 N 9.354082 11.583780 12.167552 11.763936 12.726615 11 C 6.850022 6.455358 4.488440 4.014748 3.157102 12 C 6.914204 6.766007 3.022611 4.249018 3.759433 13 C 4.685921 6.135615 2.785957 2.416375 2.488790 14 C 3.358815 4.913290 2.985720 1.375207 1.905505 15 C 3.723415 3.689830 2.415124 2.490184 2.933923 16 C 3.612270 2.338420 3.611567 2.802334 3.143169 17 C 4.723016 1.343215 4.000010 4.126662 4.357130 18 C 5.640486 2.402911 3.561379 5.045277 5.310727 19 C 5.841326 3.592407 2.339892 4.874624 5.120017 20 C 5.124044 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871794 3.226406 2.398683 3.203570 22 C 1.742228 5.013250 4.640096 2.912947 3.868754 23 C 1.714196 6.004408 7.031339 4.523098 5.440830 24 C 2.542474 6.113681 6.599132 4.952429 5.915337 25 C 3.988977 7.097592 7.631182 6.409298 7.373584 26 C 4.704854 8.064025 8.979231 7.375097 8.331320 27 C 6.080096 9.111191 10.010571 8.709550 9.670589 28 C 6.765939 9.304858 9.876303 9.180385 10.144120 29 C 6.299482 8.492200 8.674903 8.434117 9.383750 30 C 4.982982 7.359385 7.469334 7.048864 7.997743 31 C 8.196719 10.547170 11.126958 10.608472 11.571624 32 H 7.363222 6.708870 5.453300 4.593672 3.651291 33 H 7.417435 7.262126 2.767180 4.940258 4.603739 34 H 3.020729 2.591199 4.492902 2.425331 2.778138 35 H 6.284631 2.660848 4.490306 6.026046 6.335025 36 H 3.733008 5.617669 2.997757 3.325844 4.055210 37 H 2.445794 6.605365 8.070470 5.293639 6.157272 38 H 4.432119 8.173934 9.336193 7.230795 8.160583 39 H 6.776666 9.925313 11.031994 9.501243 10.452834 40 H 7.123160 8.895721 8.799685 9.049853 9.978337 41 H 4.920462 6.860472 6.531156 6.602168 7.519022 42 H 5.269984 6.508339 2.254664 3.352163 3.524780 43 H 4.697974 6.961978 3.828267 2.595742 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618578 6.149648 0.000000 10 N 15.666127 14.235516 13.682922 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400702 12 C 1.323167 2.200120 1.340179 7.188400 14.596604 13 C 3.609618 2.432535 1.452941 4.917627 12.381947 14 C 4.478353 2.869643 2.437466 3.778631 11.382375 15 C 4.910974 3.726995 3.281248 3.577886 10.926543 16 C 5.526710 4.201882 4.193128 3.978201 11.036129 17 C 6.100663 5.144134 5.121249 4.764429 11.226491 18 C 6.362696 5.813263 5.490809 5.028990 11.068780 19 C 5.631288 5.336069 4.736716 4.990866 11.295086 20 C 4.745829 4.253245 3.528900 4.469118 11.370666 21 C 5.770395 4.327599 3.756790 2.409108 9.955506 22 C 7.078240 5.392279 5.045500 1.301669 8.877460 23 C 9.190062 7.256636 7.183272 2.307292 7.767108 24 C 9.293235 7.566119 7.257009 1.377055 6.865373 25 C 10.618423 8.979258 8.586957 2.459699 5.389592 26 C 11.799287 10.040437 9.745720 3.737189 4.831676 27 C 13.031530 11.342203 10.983330 4.876922 3.509229 28 C 13.201563 11.689191 11.194524 5.074810 2.595169 29 C 12.166220 10.800931 10.209812 4.230109 3.509801 30 C 10.840772 9.427497 8.869347 2.846613 4.832445 31 C 14.558938 13.095020 12.565346 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146884 33 H 2.151106 3.228110 2.128626 7.335954 14.520232 34 H 5.849477 4.196333 4.458593 4.074369 11.136455 35 H 7.391665 6.893302 6.574820 5.479023 10.800902 36 H 6.017841 4.873645 4.030568 2.576301 9.735625 37 H 10.051811 8.035422 8.076327 3.350236 7.729766 38 H 11.846155 9.956010 9.789009 4.091125 5.632954 39 H 13.942808 12.180177 11.882100 5.839032 3.491947 40 H 12.479175 11.273899 10.588515 4.862954 3.493082 41 H 10.062338 8.801787 8.150169 2.480967 5.648330 42 H 3.934214 3.308020 2.069235 4.966933 12.171480 43 H 4.155960 2.792342 2.085204 5.149547 12.512104 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612657 1.517840 0.000000 15 C 4.645643 4.114310 2.695744 1.577387 0.000000 16 C 5.022739 5.027750 3.891038 2.589657 1.476471 17 C 5.728362 5.713271 4.984775 3.826577 2.448481 18 C 6.292934 5.846773 5.306316 4.376082 2.812364 19 C 5.791606 4.944944 4.520749 3.905632 2.442101 20 C 4.865341 3.896884 3.187936 2.689687 1.467322 21 C 5.470360 4.785872 2.599132 1.467167 1.586473 22 C 6.606364 6.171987 3.887748 2.619464 2.679732 23 C 8.505352 8.404687 6.089230 4.792605 4.887781 24 C 8.791702 8.375989 6.050792 4.834704 4.713022 25 C 10.189127 9.646973 7.336462 6.189841 5.937983 26 C 11.279898 10.865245 8.500218 7.333212 7.179256 27 C 12.569535 12.058007 9.711220 8.584657 8.344787 28 C 12.872746 12.166306 9.906943 8.852479 8.463085 29 C 11.938170 11.099430 8.935727 7.939742 7.447817 30 C 10.575018 9.796149 7.606997 6.570270 6.118718 31 C 14.267807 13.502753 11.269010 10.247558 9.817083 32 H 1.080241 3.137408 4.463141 4.870757 5.412254 33 H 3.151316 1.079551 2.875800 4.062008 4.425177 34 H 5.110751 5.455518 4.160093 2.758282 2.217626 35 H 7.344699 6.893882 6.352799 5.386284 3.812875 36 H 5.942258 4.881177 2.756777 2.175344 2.211878 37 H 9.280256 9.329171 7.031021 5.733449 5.866069 38 H 11.216781 10.978724 8.584416 7.387141 7.378664 39 H 13.423798 12.994112 10.615884 9.476086 9.294652 40 H 12.359270 11.379027 9.330786 8.420102 7.826539 41 H 9.895974 8.990354 6.913086 5.949661 5.389068 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175883 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639087 3.741350 4.074376 3.659007 2.644538 22 C 3.098131 4.146475 4.665071 4.599593 3.857581 23 C 4.748971 5.607967 6.340011 6.639628 6.124037 24 C 4.809389 5.543621 5.970764 6.148815 5.719932 25 C 6.040905 6.588692 6.823522 7.025055 6.759288 26 C 7.158615 7.707383 8.051495 8.348653 8.088127 27 C 8.344261 8.780524 8.990126 9.289433 9.131956 28 C 8.571389 8.888084 8.870690 9.091424 9.043082 29 C 7.672947 7.947772 7.781598 7.900360 7.884172 30 C 6.366448 6.747083 6.681418 6.777158 6.654622 31 C 9.926279 10.165943 10.062989 10.287597 10.314552 32 H 5.547577 6.175085 6.865757 6.523169 5.705495 33 H 5.512933 6.113403 6.001618 4.919229 3.920753 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160812 3.326640 36 H 3.477880 4.395212 4.393308 3.715558 2.709084 37 H 5.579847 6.384203 7.203220 7.608188 7.135642 38 H 7.262649 7.902409 8.425964 8.776092 8.434434 39 H 9.230051 9.676631 9.957055 10.306617 10.140542 40 H 8.130023 8.300027 7.946897 7.990481 8.072001 41 H 5.773610 6.113628 5.893081 5.864531 5.763473 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872687 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409633 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492889 5.521990 4.950444 3.765428 2.422063 30 C 5.133219 4.137155 3.768404 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295446 7.319365 9.048544 9.453891 10.879166 33 H 5.003016 6.456217 8.792541 8.603237 9.779526 34 H 2.953477 3.063027 4.299727 4.663286 5.987341 35 H 4.923410 5.325339 6.754652 6.300137 6.963789 36 H 1.085130 2.130258 4.480272 3.914136 4.953280 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288239 4.840315 2.737437 2.738096 2.162747 39 H 8.220318 6.865120 5.070725 4.653150 3.404464 40 H 6.953966 6.157772 5.889762 4.632822 3.404749 41 H 4.484970 3.744568 4.035309 2.679169 2.147681 42 H 2.758851 4.154232 6.485941 6.219241 7.373024 43 H 3.082915 4.120039 6.095582 6.159891 7.451871 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912833 13.227969 13.598335 12.712981 11.340639 33 H 11.050880 12.175500 12.169786 11.034515 9.786406 34 H 6.960538 8.219194 8.620540 7.867064 6.541879 35 H 8.145410 8.963230 8.751210 7.671423 6.704202 36 H 6.255144 7.325407 7.327915 6.258912 4.971238 37 H 2.922557 4.252531 5.282344 5.303572 4.304201 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736075 9.783917 8.717556 7.449452 43 H 8.518500 9.747292 10.032400 9.151102 7.833154 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458541 4.166984 0.000000 34 H 10.006942 5.504096 6.080886 0.000000 35 H 9.853067 7.879726 6.995935 4.191209 0.000000 36 H 8.646052 6.865143 4.864160 3.963007 5.178551 37 H 6.621963 9.745318 9.770889 5.004841 7.558326 38 H 4.582937 11.781744 11.257354 6.905181 8.589674 39 H 2.675690 14.045568 13.147775 9.024560 9.917486 40 H 2.676309 13.174789 11.220738 8.448163 7.758514 41 H 4.595884 10.705683 8.914629 6.104819 5.946127 42 H 11.092784 5.195700 2.573314 4.785295 6.272445 43 H 11.397387 4.810912 3.530610 4.753897 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591463 2.279719 0.000000 39 H 8.314140 4.705905 2.453792 0.000000 40 H 6.590757 6.321163 4.956572 4.303199 0.000000 41 H 4.194863 4.776298 4.296273 4.955355 2.475330 42 H 2.491767 7.491308 8.824389 10.690173 8.997821 43 H 3.227703 6.971432 8.519119 10.597559 9.609857 41 42 43 41 H 0.000000 42 H 6.657812 0.000000 43 H 7.235708 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258682 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801533001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8460050980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000002 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3305 1201. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1700 218. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001321 -0.000000247 -0.000000133 2 9 -0.000000226 -0.000001629 0.000000052 3 9 -0.000001329 0.000001111 0.000000098 4 8 0.000001096 0.000000558 -0.000000114 5 1 0.000001182 0.000000792 -0.000000098 6 7 0.000000159 0.000001984 -0.000000118 7 7 0.000000773 0.000001654 0.000000010 8 7 0.000000185 0.000001708 -0.000000071 9 7 0.000000060 -0.000000113 0.000000007 10 7 -0.000001011 -0.000001906 0.000000248 11 6 0.000000689 0.000001592 -0.000000064 12 6 -0.000000218 0.000002004 0.000000125 13 6 0.000000302 0.000001704 -0.000000150 14 6 0.000000421 0.000000892 -0.000000073 15 6 -0.000000247 0.000000308 0.000000002 16 6 0.000000003 -0.000000484 -0.000000040 17 6 -0.000000582 -0.000001113 0.000000081 18 6 -0.000001300 -0.000000796 0.000000186 19 6 -0.000001334 -0.000000196 0.000000197 20 6 -0.000000950 0.000000494 -0.000000046 21 6 -0.000000037 0.000000598 0.000000051 22 6 0.000000402 0.000000037 -0.000000028 23 6 0.000001167 -0.000000706 -0.000000116 24 6 0.000000524 -0.000000622 -0.000000057 25 6 0.000000196 -0.000000885 -0.000000040 26 6 0.000000571 -0.000001240 0.000000003 27 6 0.000000323 -0.000001306 0.000000006 28 6 -0.000000470 -0.000001350 0.000000239 29 6 -0.000000916 -0.000001213 0.000000260 30 6 -0.000000545 -0.000000735 0.000000105 31 6 -0.000000589 -0.000001931 -0.000000407 32 1 0.000001026 0.000001450 -0.000000121 33 1 -0.000000697 0.000002369 0.000000031 34 1 0.000000593 -0.000000636 -0.000000054 35 1 -0.000001682 -0.000001318 0.000000188 36 1 -0.000000409 0.000000920 0.000000032 37 1 0.000001644 -0.000001048 -0.000000147 38 1 0.000001210 -0.000001294 -0.000000133 39 1 0.000000692 -0.000001776 -0.000000103 40 1 -0.000001434 -0.000001056 0.000000131 41 1 -0.000000899 -0.000000541 0.000000093 42 1 -0.000000315 0.000001914 0.000000028 43 1 0.000000655 0.000002051 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000075 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 71 DE= -1.55D-11 DEPred=-1.32D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00229 0.00290 0.00938 0.01078 Eigenvalues --- 0.01225 0.01481 0.01584 0.01598 0.01802 Eigenvalues --- 0.01864 0.01894 0.02013 0.02073 0.02090 Eigenvalues --- 0.02104 0.02149 0.02151 0.02170 0.02190 Eigenvalues --- 0.02206 0.02212 0.02222 0.02293 0.02388 Eigenvalues --- 0.02442 0.02454 0.02548 0.02603 0.02709 Eigenvalues --- 0.02773 0.03559 0.04985 0.05330 0.05717 Eigenvalues --- 0.05868 0.06299 0.06725 0.07307 0.07700 Eigenvalues --- 0.07905 0.08404 0.09066 0.10202 0.12338 Eigenvalues --- 0.13038 0.14579 0.15709 0.15884 0.15966 Eigenvalues --- 0.15999 0.16004 0.16011 0.16041 0.16106 Eigenvalues --- 0.16625 0.17684 0.18400 0.19538 0.21211 Eigenvalues --- 0.21992 0.22339 0.22813 0.22969 0.23881 Eigenvalues --- 0.24045 0.24250 0.24564 0.24906 0.24997 Eigenvalues --- 0.25045 0.25660 0.25990 0.27111 0.27321 Eigenvalues --- 0.28775 0.30152 0.30758 0.31176 0.32149 Eigenvalues --- 0.32410 0.33228 0.34416 0.34835 0.34985 Eigenvalues --- 0.35066 0.35191 0.35252 0.35343 0.35418 Eigenvalues --- 0.35461 0.35465 0.35624 0.35707 0.35764 Eigenvalues --- 0.35982 0.36009 0.36484 0.40320 0.40560 Eigenvalues --- 0.42091 0.42560 0.44584 0.45821 0.46544 Eigenvalues --- 0.46678 0.47844 0.48685 0.48911 0.50017 Eigenvalues --- 0.50785 0.51324 0.52369 0.53184 0.53690 Eigenvalues --- 0.55017 0.56760 0.57798 0.58189 0.62912 Eigenvalues --- 0.65091 0.67506 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.08417476D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37128 0.62872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 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-0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.941399D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727221 5.241085 7.313618 2 9 0 -1.081353 8.017155 3.886905 3 9 0 3.942463 9.708328 4.066162 4 8 0 3.113865 5.632730 4.849607 5 1 0 3.282124 5.418397 3.910316 6 7 0 5.206231 7.486945 0.927396 7 7 0 4.349412 6.049168 2.434143 8 7 0 4.957284 7.084200 3.061985 9 7 0 2.067190 7.504670 8.473891 10 7 0 -0.540600 9.411108 15.373812 11 6 0 4.522811 6.339685 1.157280 12 6 0 5.457077 7.928637 2.149180 13 6 0 4.960867 7.154016 4.513243 14 6 0 3.562655 6.916476 5.053998 15 6 0 2.450281 8.030527 4.955653 16 6 0 1.092429 7.559623 4.617346 17 6 0 0.153121 8.435565 4.211301 18 6 0 0.395696 9.854142 4.353576 19 6 0 1.685409 10.264660 4.333172 20 6 0 2.693480 9.394607 4.472774 21 6 0 3.119553 7.537862 6.307043 22 6 0 2.338269 6.871692 7.369265 23 6 0 1.066929 5.465427 8.879552 24 6 0 1.346011 6.720200 9.346121 25 6 0 0.942468 7.281829 10.650002 26 6 0 0.409324 6.470503 11.659572 27 6 0 0.024152 7.012979 12.874868 28 6 0 0.174520 8.386491 13.099243 29 6 0 0.712680 9.206919 12.101765 30 6 0 1.092243 8.653153 10.889189 31 6 0 -0.220879 8.953118 14.357190 32 1 0 4.143331 5.700717 0.373293 33 1 0 5.982887 8.833420 2.414361 34 1 0 0.856108 6.508082 4.713496 35 1 0 -0.443168 10.491890 4.627518 36 1 0 3.765459 8.310112 6.711940 37 1 0 0.508867 4.673437 9.356971 38 1 0 0.301209 5.402497 11.506958 39 1 0 -0.386346 6.377569 13.651159 40 1 0 0.829795 10.270155 12.277738 41 1 0 1.509368 9.282308 10.112190 42 1 0 5.360760 8.120031 4.807263 43 1 0 5.603797 6.363886 4.908941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228481 0.000000 3 F 5.950590 5.303859 0.000000 4 O 2.854386 4.920583 4.232123 0.000000 5 H 3.745881 5.078782 4.343253 0.978016 0.000000 6 N 7.611257 6.969471 4.047654 4.816622 4.108393 7 N 5.598049 5.956232 4.027226 2.744897 1.927709 8 N 5.648607 6.165715 2.987354 2.949669 2.510125 9 N 2.566248 5.587165 5.272649 4.211309 5.162830 10 N 9.354082 11.583806 12.167545 11.763935 12.726614 11 C 6.850017 6.455340 4.488447 4.014746 3.157101 12 C 6.914201 6.765987 3.022611 4.249015 3.759431 13 C 4.685922 6.135612 2.785954 2.416375 2.488789 14 C 3.358814 4.913290 2.985718 1.375207 1.905505 15 C 3.723412 3.689829 2.415123 2.490185 2.933924 16 C 3.612266 2.338420 3.611569 2.802333 3.143168 17 C 4.723014 1.343215 4.000013 4.126660 4.357126 18 C 5.640488 2.402910 3.561379 5.045277 5.310723 19 C 5.841328 3.592409 2.339891 4.874625 5.120017 20 C 5.124041 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871797 3.226399 2.398683 3.203569 22 C 1.742228 5.013256 4.640089 2.912946 3.868754 23 C 1.714196 6.004412 7.031332 4.523096 5.440828 24 C 2.542474 6.113692 6.599124 4.952428 5.915336 25 C 3.988977 7.097608 7.631174 6.409297 7.373583 26 C 4.704853 8.064032 8.979223 7.375096 8.331319 27 C 6.080096 9.111202 10.010563 8.709549 9.670588 28 C 6.765939 9.304881 9.876295 9.180384 10.144120 29 C 6.299483 8.492233 8.674896 8.434116 9.383750 30 C 4.982983 7.359416 7.469327 7.048863 7.997743 31 C 8.196719 10.547195 11.126950 10.608470 11.571623 32 H 7.363216 6.708850 5.453309 4.593670 3.651290 33 H 7.417431 7.262105 2.767172 4.940256 4.603736 34 H 3.020720 2.591199 4.492905 2.425332 2.778140 35 H 6.284638 2.660846 4.490306 6.026047 6.335022 36 H 3.733009 5.617672 2.997746 3.325844 4.055210 37 H 2.445793 6.605368 8.070463 5.293637 6.157270 38 H 4.432118 8.173930 9.336186 7.230794 8.160581 39 H 6.776665 9.925318 11.031986 9.501241 10.452832 40 H 7.123160 8.895762 8.799678 9.049852 9.978337 41 H 4.920463 6.860512 6.531148 6.602168 7.519023 42 H 5.269986 6.508338 2.254659 3.352163 3.524779 43 H 4.697978 6.961975 3.828264 2.595741 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173339 6.618578 6.149647 0.000000 10 N 15.666123 14.235515 13.682921 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400700 12 C 1.323167 2.200120 1.340179 7.188396 14.596600 13 C 3.609618 2.432534 1.452940 4.917627 12.381945 14 C 4.478351 2.869643 2.437466 3.778631 11.382375 15 C 4.910967 3.726995 3.281246 3.577888 10.926547 16 C 5.526697 4.201879 4.193123 3.978205 11.036138 17 C 6.100642 5.144126 5.121240 4.764441 11.226513 18 C 6.362671 5.813254 5.490799 5.029007 11.068809 19 C 5.631270 5.336065 4.736709 4.990878 11.295106 20 C 4.745819 4.253245 3.528897 4.469120 11.370672 21 C 5.770391 4.327599 3.756789 2.409108 9.955505 22 C 7.078236 5.392279 5.045499 1.301669 8.877460 23 C 9.190057 7.256635 7.183270 2.307292 7.767108 24 C 9.293231 7.566118 7.257008 1.377055 6.865373 25 C 10.618419 8.979257 8.586956 2.459699 5.389592 26 C 11.799283 10.040436 9.745720 3.737190 4.831676 27 C 13.031527 11.342202 10.983330 4.876922 3.509229 28 C 13.201559 11.689190 11.194523 5.074810 2.595169 29 C 12.166217 10.800931 10.209810 4.230109 3.509801 30 C 10.840768 9.427497 8.869345 2.846612 4.832444 31 C 14.558934 13.095020 12.565345 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554782 16.146882 33 H 2.151106 3.228110 2.128626 7.335950 14.520227 34 H 5.849470 4.196334 4.458592 4.074368 11.136458 35 H 7.391637 6.893293 6.574810 5.479048 10.800945 36 H 6.017838 4.873645 4.030568 2.576300 9.735624 37 H 10.051806 8.035420 8.076326 3.350236 7.729766 38 H 11.846152 9.956009 9.789011 4.091127 5.632954 39 H 13.942804 12.180177 11.882101 5.839033 3.491947 40 H 12.479171 11.273899 10.588511 4.862953 3.493082 41 H 10.062334 8.801787 8.150165 2.480965 5.648330 42 H 3.934215 3.308021 2.069235 4.966933 12.171478 43 H 4.155963 2.792339 2.085205 5.149547 12.512102 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612654 1.517840 0.000000 15 C 4.645639 4.114303 2.695745 1.577389 0.000000 16 C 5.022731 5.027739 3.891037 2.589657 1.476470 17 C 5.728346 5.713253 4.984772 3.826577 2.448481 18 C 6.292916 5.846752 5.306314 4.376083 2.812364 19 C 5.791594 4.944927 4.520748 3.905634 2.442102 20 C 4.865337 3.896873 3.187935 2.689687 1.467322 21 C 5.470357 4.785869 2.599133 1.467167 1.586474 22 C 6.606361 6.171983 3.887748 2.619463 2.679733 23 C 8.505347 8.404683 6.089231 4.792604 4.887779 24 C 8.791699 8.375986 6.050793 4.834703 4.713023 25 C 10.189125 9.646970 7.336462 6.189840 5.937985 26 C 11.279895 10.865243 8.500221 7.333212 7.179256 27 C 12.569532 12.058005 9.711222 8.584657 8.344788 28 C 12.872744 12.166303 9.906943 8.852478 8.463088 29 C 11.938168 11.099425 8.935724 7.939741 7.447823 30 C 10.575017 9.796145 7.606994 6.570269 6.118724 31 C 14.267805 13.502750 11.269009 10.247557 9.817086 32 H 1.080241 3.137408 4.463141 4.870755 5.412250 33 H 3.151315 1.079551 2.875801 4.062004 4.425167 34 H 5.110747 5.455511 4.160093 2.758283 2.217626 35 H 7.344679 6.893860 6.352799 5.386287 3.812877 36 H 5.942256 4.881175 2.756779 2.175344 2.211878 37 H 9.280251 9.329167 7.031023 5.733448 5.866067 38 H 11.216777 10.978723 8.584421 7.387142 7.378662 39 H 13.423795 12.994111 10.615887 9.476086 9.294652 40 H 12.359269 11.379021 9.330780 8.420101 7.826547 41 H 9.895973 8.990348 6.913080 5.949660 5.389077 42 H 4.146585 2.666705 1.086070 2.177752 2.915633 43 H 3.904366 3.175886 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741353 4.074382 3.659012 2.644538 22 C 3.098132 4.146481 4.665080 4.599600 3.857581 23 C 4.748970 5.607971 6.340019 6.639633 6.124036 24 C 4.809392 5.543631 5.970779 6.148825 5.719933 25 C 6.040910 6.588706 6.823543 7.025069 6.759291 26 C 7.158615 7.707389 8.051508 8.348662 8.088128 27 C 8.344262 8.780534 8.990143 9.289445 9.131958 28 C 8.571397 8.888104 8.870717 9.091442 9.043087 29 C 7.672960 7.947799 7.781633 7.900383 7.884180 30 C 6.366461 6.747109 6.681451 6.777180 6.654629 31 C 9.926287 10.165963 10.063017 10.287615 10.314557 32 H 5.547569 6.175068 6.865738 6.523158 5.705491 33 H 5.512919 6.113383 6.001594 4.919207 3.920739 34 H 1.082050 2.112246 3.396710 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395215 4.393314 3.715562 2.709083 37 H 5.579845 6.384206 7.203227 7.608192 7.135640 38 H 7.262643 7.902408 8.425969 8.776096 8.434432 39 H 9.230049 9.676636 9.957068 10.306626 10.140542 40 H 8.130041 8.300061 7.946939 7.990509 8.072011 41 H 5.773629 6.113663 5.893123 5.864560 5.763484 42 H 4.309150 5.251117 5.278715 4.281635 2.975031 43 H 4.676244 5.872685 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270227 2.794424 29 C 6.492888 5.521990 4.950445 3.765428 2.422063 30 C 5.133218 4.137155 3.768405 2.486316 1.400062 31 C 8.829854 7.727397 6.620193 5.705425 4.229637 32 H 6.295443 7.319361 9.048539 9.453887 10.879163 33 H 5.003011 6.456213 8.792537 8.603233 9.779522 34 H 2.953476 3.063024 4.299721 4.663284 5.987340 35 H 4.923420 5.325354 6.754666 6.300161 6.963820 36 H 1.085130 2.130258 4.480272 3.914136 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288241 4.840316 2.737435 2.738096 2.162747 39 H 8.220320 6.865120 5.070724 4.653150 3.404464 40 H 6.953964 6.157772 5.889763 4.632822 3.404749 41 H 4.484968 3.744567 4.035310 2.679169 2.147681 42 H 2.758852 4.154233 6.485942 6.219242 7.373024 43 H 3.082916 4.120041 6.095584 6.159892 7.451871 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912828 13.227965 13.598333 12.712980 11.340638 33 H 11.050878 12.175498 12.169781 11.034508 9.786399 34 H 6.960532 8.219189 8.620542 7.867071 6.541886 35 H 8.145433 8.963258 8.751250 7.671473 6.704250 36 H 6.255147 7.325409 7.327914 6.258908 4.971234 37 H 2.922555 4.252530 5.282344 5.303573 4.304203 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736077 9.783916 8.717552 7.449448 43 H 8.518505 9.747295 10.032399 9.151096 7.833149 31 32 33 34 35 31 C 0.000000 32 H 15.005793 0.000000 33 H 13.458536 4.166984 0.000000 34 H 10.006945 5.504092 6.080878 0.000000 35 H 9.853109 7.879704 6.995911 4.191209 0.000000 36 H 8.646051 6.865142 4.864157 3.963005 5.178562 37 H 6.621963 9.745312 9.770885 5.004834 7.558339 38 H 4.582936 11.781738 11.257354 6.905169 8.589687 39 H 2.675689 14.045562 13.147774 9.024552 9.917508 40 H 2.676308 13.174790 11.220729 8.448174 7.758573 41 H 4.595884 10.705684 8.914619 6.104832 5.946185 42 H 11.092783 5.195701 2.573314 4.785296 6.272448 43 H 11.397385 4.810911 3.530614 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591468 2.279714 0.000000 39 H 8.314143 4.705903 2.453792 0.000000 40 H 6.590751 6.321165 4.956572 4.303198 0.000000 41 H 4.194855 4.776301 4.296273 4.955355 2.475330 42 H 2.491769 7.491310 8.824396 10.690178 8.997814 43 H 3.227706 6.971435 8.519128 10.597564 9.609849 41 42 43 41 H 0.000000 42 H 6.657804 0.000000 43 H 7.235698 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258682 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8802661584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8461179546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2448 2227. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001311 -0.000000252 -0.000000080 2 9 -0.000000287 -0.000001684 0.000000023 3 9 -0.000001198 0.000001136 0.000000061 4 8 0.000001081 0.000000654 -0.000000052 5 1 0.000001218 0.000000790 -0.000000157 6 7 -0.000000010 0.000001931 0.000000100 7 7 0.000000790 0.000001383 -0.000000221 8 7 0.000000281 0.000001831 -0.000000057 9 7 0.000000080 -0.000000184 -0.000000020 10 7 -0.000000941 -0.000002005 0.000000026 11 6 0.000000645 0.000001579 -0.000000137 12 6 -0.000000109 0.000002219 0.000000018 13 6 0.000000159 0.000001665 0.000000098 14 6 0.000000362 0.000000973 -0.000000077 15 6 -0.000000258 0.000000137 0.000000144 16 6 -0.000000046 -0.000000453 -0.000000059 17 6 -0.000000360 -0.000000962 0.000000037 18 6 -0.000001254 -0.000000801 0.000000160 19 6 -0.000001696 -0.000000239 0.000000134 20 6 -0.000000943 0.000000543 0.000000084 21 6 0.000000023 0.000000563 0.000000011 22 6 0.000000413 0.000000121 -0.000000116 23 6 0.000001203 -0.000000705 -0.000000085 24 6 0.000000455 -0.000000578 -0.000000010 25 6 0.000000196 -0.000000864 -0.000000001 26 6 0.000000652 -0.000001214 -0.000000087 27 6 0.000000362 -0.000001626 -0.000000064 28 6 -0.000000381 -0.000001494 -0.000000030 29 6 -0.000000843 -0.000001023 -0.000000007 30 6 -0.000000573 -0.000000865 0.000000032 31 6 -0.000000859 -0.000001555 0.000000371 32 1 0.000001039 0.000001442 -0.000000103 33 1 -0.000000700 0.000002367 0.000000053 34 1 0.000000595 -0.000000625 -0.000000075 35 1 -0.000001597 -0.000001355 0.000000185 36 1 -0.000000393 0.000000905 0.000000025 37 1 0.000001644 -0.000001072 -0.000000136 38 1 0.000001247 -0.000001283 -0.000000097 39 1 0.000000702 -0.000001788 -0.000000028 40 1 -0.000001484 -0.000001001 0.000000154 41 1 -0.000000944 -0.000000528 0.000000093 42 1 -0.000000290 0.000001897 0.000000002 43 1 0.000000709 0.000002023 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000040 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 72 Trust test= 0.00D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00192 0.00269 0.00878 0.01073 Eigenvalues --- 0.01195 0.01476 0.01575 0.01590 0.01799 Eigenvalues --- 0.01863 0.01895 0.01968 0.02061 0.02088 Eigenvalues --- 0.02100 0.02117 0.02151 0.02161 0.02190 Eigenvalues --- 0.02205 0.02212 0.02221 0.02289 0.02376 Eigenvalues --- 0.02444 0.02467 0.02551 0.02570 0.02708 Eigenvalues --- 0.02736 0.03518 0.04503 0.05314 0.05686 Eigenvalues --- 0.05857 0.06193 0.06678 0.07236 0.07661 Eigenvalues --- 0.07843 0.08326 0.09017 0.10126 0.12206 Eigenvalues --- 0.12940 0.14344 0.15661 0.15882 0.15965 Eigenvalues --- 0.15983 0.16002 0.16009 0.16038 0.16100 Eigenvalues --- 0.16620 0.17715 0.18386 0.19602 0.21215 Eigenvalues --- 0.21973 0.22343 0.22779 0.22954 0.23831 Eigenvalues --- 0.24011 0.24259 0.24415 0.24909 0.24991 Eigenvalues --- 0.25041 0.25501 0.25973 0.26972 0.27379 Eigenvalues --- 0.28675 0.29648 0.30541 0.31143 0.31963 Eigenvalues --- 0.32357 0.33194 0.34380 0.34791 0.34988 Eigenvalues --- 0.35083 0.35190 0.35212 0.35327 0.35404 Eigenvalues --- 0.35431 0.35445 0.35578 0.35713 0.35766 Eigenvalues --- 0.35982 0.36006 0.36328 0.40219 0.40940 Eigenvalues --- 0.42067 0.42555 0.43935 0.45821 0.46351 Eigenvalues --- 0.46656 0.47852 0.48589 0.48692 0.49947 Eigenvalues --- 0.50306 0.51193 0.52378 0.53145 0.53665 Eigenvalues --- 0.54999 0.56711 0.57653 0.58112 0.63098 Eigenvalues --- 0.65193 0.67294 1.28247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.65541616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98730 0.01270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.303390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727223 5.241082 7.313617 2 9 0 -1.081360 8.017166 3.886925 3 9 0 3.942457 9.708325 4.066143 4 8 0 3.113862 5.632729 4.849602 5 1 0 3.282117 5.418399 3.910310 6 7 0 5.206249 7.486938 0.927395 7 7 0 4.349406 6.049172 2.434138 8 7 0 4.957286 7.084198 3.061983 9 7 0 2.067190 7.504668 8.473888 10 7 0 -0.540606 9.411113 15.373806 11 6 0 4.522816 6.339686 1.157276 12 6 0 5.457093 7.928629 2.149180 13 6 0 4.960865 7.154014 4.513241 14 6 0 3.562653 6.916475 5.053994 15 6 0 2.450281 8.030526 4.955652 16 6 0 1.092426 7.559626 4.617348 17 6 0 0.153116 8.435571 4.211317 18 6 0 0.395694 9.854148 4.353602 19 6 0 1.685407 10.264661 4.333187 20 6 0 2.693480 9.394607 4.472774 21 6 0 3.119553 7.537859 6.307041 22 6 0 2.338268 6.871690 7.369263 23 6 0 1.066932 5.465424 8.879553 24 6 0 1.346011 6.720198 9.346120 25 6 0 0.942467 7.281828 10.650000 26 6 0 0.409334 6.470502 11.659575 27 6 0 0.024160 7.012979 12.874870 28 6 0 0.174517 8.386493 13.099239 29 6 0 0.712666 9.206922 12.101755 30 6 0 1.092231 8.653155 10.889181 31 6 0 -0.220884 8.953121 14.357185 32 1 0 4.143333 5.700721 0.373287 33 1 0 5.982912 8.833406 2.414363 34 1 0 0.856106 6.508084 4.713491 35 1 0 -0.443165 10.491894 4.627560 36 1 0 3.765461 8.310108 6.711938 37 1 0 0.508871 4.673434 9.356972 38 1 0 0.301229 5.402494 11.506965 39 1 0 -0.386329 6.377568 13.651164 40 1 0 0.829771 10.270161 12.277724 41 1 0 1.509348 9.282311 10.112178 42 1 0 5.360758 8.120029 4.807261 43 1 0 5.603795 6.363884 4.908940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228481 0.000000 3 F 5.950598 5.303855 0.000000 4 O 2.854388 4.920587 4.232122 0.000000 5 H 3.745883 5.078787 4.343248 0.978016 0.000000 6 N 7.611264 6.969504 4.047650 4.816626 4.108397 7 N 5.598051 5.956242 4.027214 2.744897 1.927710 8 N 5.648609 6.165728 2.987350 2.949670 2.510126 9 N 2.566248 5.587151 5.272660 4.211310 5.162830 10 N 9.354082 11.583780 12.167556 11.763937 12.726615 11 C 6.850023 6.455363 4.488436 4.014749 3.157103 12 C 6.914206 6.766015 3.022613 4.249019 3.759435 13 C 4.685921 6.135617 2.785957 2.416375 2.488790 14 C 3.358816 4.913291 2.985720 1.375207 1.905504 15 C 3.723414 3.689830 2.415124 2.490184 2.933922 16 C 3.612269 2.338420 3.611566 2.802334 3.143168 17 C 4.723013 1.343215 4.000010 4.126663 4.357130 18 C 5.640483 2.402911 3.561379 5.045278 5.310727 19 C 5.841324 3.592407 2.339892 4.874624 5.120016 20 C 5.124043 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871793 3.226409 2.398684 3.203569 22 C 1.742228 5.013248 4.640099 2.912947 3.868754 23 C 1.714196 6.004405 7.031341 4.523098 5.440830 24 C 2.542474 6.113679 6.599135 4.952430 5.915337 25 C 3.988977 7.097590 7.631185 6.409298 7.373585 26 C 4.704854 8.064021 8.979234 7.375097 8.331321 27 C 6.080096 9.111187 10.010574 8.709551 9.670590 28 C 6.765939 9.304857 9.876306 9.180386 10.144120 29 C 6.299483 8.492202 8.674907 8.434117 9.383750 30 C 4.982982 7.359387 7.469338 7.048864 7.997743 31 C 8.196719 10.547170 11.126962 10.608472 11.571624 32 H 7.363222 6.708874 5.453295 4.593673 3.651292 33 H 7.417437 7.262137 2.767186 4.940260 4.603740 34 H 3.020728 2.591200 4.492902 2.425332 2.778137 35 H 6.284626 2.660849 4.490306 6.026046 6.335025 36 H 3.733009 5.617668 2.997761 3.325844 4.055210 37 H 2.445793 6.605362 8.070472 5.293639 6.157272 38 H 4.432119 8.173927 9.336196 7.230795 8.160583 39 H 6.776666 9.925307 11.031997 9.501243 10.452834 40 H 7.123160 8.895725 8.799689 9.049853 9.978337 41 H 4.920462 6.860477 6.531159 6.602168 7.519022 42 H 5.269985 6.508340 2.254666 3.352163 3.524780 43 H 4.697975 6.961979 3.828268 2.595742 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173345 6.618578 6.149648 0.000000 10 N 15.666129 14.235515 13.682922 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400703 12 C 1.323167 2.200120 1.340179 7.188402 14.596605 13 C 3.609618 2.432535 1.452941 4.917626 12.381945 14 C 4.478355 2.869642 2.437466 3.778631 11.382375 15 C 4.910978 3.726993 3.281249 3.577887 10.926544 16 C 5.526715 4.201880 4.193129 3.978202 11.036131 17 C 6.100672 5.144134 5.121252 4.764428 11.226491 18 C 6.362705 5.813263 5.490813 5.028987 11.068778 19 C 5.631296 5.336068 4.736718 4.990864 11.295085 20 C 4.745833 4.253242 3.528901 4.469119 11.370668 21 C 5.770397 4.327598 3.756790 2.409108 9.955505 22 C 7.078242 5.392279 5.045500 1.301669 8.877460 23 C 9.190064 7.256636 7.183272 2.307292 7.767108 24 C 9.293237 7.566119 7.257009 1.377055 6.865373 25 C 10.618425 8.979257 8.586957 2.459699 5.389593 26 C 11.799289 10.040437 9.745721 3.737189 4.831676 27 C 13.031533 11.342203 10.983331 4.876922 3.509229 28 C 13.201565 11.689190 11.194524 5.074810 2.595169 29 C 12.166222 10.800930 10.209811 4.230109 3.509801 30 C 10.840774 9.427496 8.869346 2.846613 4.832445 31 C 14.558940 13.095019 12.565346 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146884 33 H 2.151106 3.228110 2.128626 7.335957 14.520234 34 H 5.849481 4.196331 4.458594 4.074371 11.136459 35 H 7.391675 6.893303 6.574823 5.479018 10.800898 36 H 6.017842 4.873644 4.030568 2.576300 9.735624 37 H 10.051813 8.035422 8.076328 3.350236 7.729767 38 H 11.846157 9.956010 9.789010 4.091126 5.632954 39 H 13.942810 12.180177 11.882101 5.839032 3.491947 40 H 12.479177 11.273897 10.588513 4.862953 3.493082 41 H 10.062340 8.801785 8.150168 2.480966 5.648330 42 H 3.934214 3.308020 2.069235 4.966932 12.171478 43 H 4.155959 2.792344 2.085204 5.149545 12.512102 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612659 1.517840 0.000000 15 C 4.645643 4.114314 2.695744 1.577387 0.000000 16 C 5.022741 5.027756 3.891038 2.589657 1.476471 17 C 5.728366 5.713280 4.984776 3.826577 2.448482 18 C 6.292939 5.846782 5.306317 4.376082 2.812364 19 C 5.791608 4.944951 4.520749 3.905632 2.442100 20 C 4.865341 3.896889 3.187936 2.689687 1.467322 21 C 5.470360 4.785875 2.599132 1.467167 1.586473 22 C 6.606365 6.171989 3.887748 2.619464 2.679732 23 C 8.505353 8.404689 6.089230 4.792605 4.887780 24 C 8.791703 8.375992 6.050792 4.834704 4.713022 25 C 10.189128 9.646975 7.336462 6.189841 5.937983 26 C 11.279899 10.865247 8.500218 7.333212 7.179256 27 C 12.569536 12.058009 9.711220 8.584657 8.344787 28 C 12.872747 12.166308 9.906942 8.852479 8.463086 29 C 11.938170 11.099431 8.935725 7.939742 7.447819 30 C 10.575019 9.796151 7.606995 6.570269 6.118720 31 C 14.267808 13.502755 11.269009 10.247557 9.817084 32 H 1.080241 3.137408 4.463142 4.870757 5.412253 33 H 3.151316 1.079551 2.875800 4.062011 4.425183 34 H 5.110752 5.455522 4.160093 2.758282 2.217626 35 H 7.344704 6.893892 6.352799 5.386283 3.812874 36 H 5.942258 4.881179 2.756777 2.175344 2.211879 37 H 9.280257 9.329173 7.031022 5.733449 5.866069 38 H 11.216782 10.978726 8.584417 7.387141 7.378664 39 H 13.423799 12.994114 10.615884 9.476086 9.294652 40 H 12.359270 11.379028 9.330783 8.420102 7.826542 41 H 9.895974 8.990355 6.913083 5.949660 5.389071 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175881 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639087 3.741349 4.074374 3.659005 2.644539 22 C 3.098131 4.146473 4.665068 4.599590 3.857581 23 C 4.748970 5.607964 6.340007 6.639625 6.124037 24 C 4.809390 5.543618 5.970760 6.148813 5.719933 25 C 6.040906 6.588690 6.823519 7.025053 6.759289 26 C 7.158614 7.707379 8.051489 8.348650 8.088128 27 C 8.344260 8.780521 8.990121 9.289431 9.131956 28 C 8.571391 8.888084 8.870688 9.091423 9.043084 29 C 7.672950 7.947773 7.781597 7.900360 7.884174 30 C 6.366451 6.747084 6.681417 6.777158 6.654624 31 C 9.926280 10.165942 10.062986 10.287595 10.314553 32 H 5.547578 6.175088 6.865760 6.523171 5.705494 33 H 5.512940 6.113414 6.001630 4.919240 3.920761 34 H 1.082050 2.112245 3.396711 3.865778 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395211 4.393306 3.715556 2.709084 37 H 5.579846 6.384200 7.203216 7.608185 7.135642 38 H 7.262647 7.902404 8.425957 8.776088 8.434434 39 H 9.230050 9.676627 9.957050 10.306614 10.140542 40 H 8.130027 8.300030 7.946899 7.990482 8.072003 41 H 5.773614 6.113632 5.893083 5.864533 5.763476 42 H 4.309150 5.251119 5.278715 4.281634 2.975030 43 H 4.676246 5.872688 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409633 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270227 2.794424 29 C 6.492888 5.521990 4.950445 3.765428 2.422063 30 C 5.133218 4.137155 3.768405 2.486315 1.400062 31 C 8.829853 7.727398 6.620193 5.705426 4.229637 32 H 6.295446 7.319365 9.048545 9.453892 10.879167 33 H 5.003019 6.456221 8.792544 8.603240 9.779529 34 H 2.953478 3.063028 4.299728 4.663288 5.987343 35 H 4.923407 5.325334 6.754646 6.300131 6.963784 36 H 1.085130 2.130258 4.480272 3.914136 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288239 4.840315 2.737437 2.738096 2.162747 39 H 8.220319 6.865120 5.070725 4.653150 3.404464 40 H 6.953965 6.157772 5.889763 4.632822 3.404749 41 H 4.484969 3.744567 4.035309 2.679169 2.147681 42 H 2.758851 4.154232 6.485941 6.219241 7.373023 43 H 3.082914 4.120038 6.095582 6.159890 7.451870 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912833 13.227970 13.598336 12.712981 11.340640 33 H 11.050883 12.175503 12.169789 11.034517 9.786408 34 H 6.960539 8.219195 8.620543 7.867068 6.541883 35 H 8.145403 8.963223 8.751205 7.671421 6.704200 36 H 6.255145 7.325407 7.327914 6.258910 4.971236 37 H 2.922557 4.252531 5.282344 5.303572 4.304202 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736074 9.783915 8.717554 7.449449 43 H 8.518500 9.747291 10.032398 9.151098 7.833151 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458544 4.166984 0.000000 34 H 10.006946 5.504095 6.080892 0.000000 35 H 9.853063 7.879730 6.995948 4.191210 0.000000 36 H 8.646051 6.865143 4.864163 3.963008 5.178548 37 H 6.621963 9.745319 9.770891 5.004841 7.558320 38 H 4.582937 11.781744 11.257357 6.905180 8.589665 39 H 2.675690 14.045568 13.147778 9.024560 9.917477 40 H 2.676309 13.174790 11.220740 8.448168 7.758514 41 H 4.595884 10.705684 8.914631 6.104825 5.946128 42 H 11.092782 5.195700 2.573314 4.785295 6.272445 43 H 11.397384 4.810913 3.530607 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591464 2.279718 0.000000 39 H 8.314140 4.705905 2.453792 0.000000 40 H 6.590754 6.321164 4.956572 4.303199 0.000000 41 H 4.194860 4.776299 4.296273 4.955355 2.475330 42 H 2.491767 7.491308 8.824391 10.690173 8.997817 43 H 3.227702 6.971432 8.519120 10.597559 9.609852 41 42 43 41 H 0.000000 42 H 6.657808 0.000000 43 H 7.235703 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800658995 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459177003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2525 1760. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001335 -0.000000243 -0.000000149 2 9 -0.000000282 -0.000001658 0.000000000 3 9 -0.000001294 0.000001138 0.000000219 4 8 0.000001057 0.000000599 -0.000000154 5 1 0.000001192 0.000000763 -0.000000076 6 7 -0.000000021 0.000002089 -0.000000178 7 7 0.000001055 0.000001590 0.000000026 8 7 0.000000213 0.000001710 -0.000000042 9 7 0.000000055 -0.000000133 -0.000000019 10 7 -0.000000979 -0.000001967 0.000000090 11 6 0.000000653 0.000001557 -0.000000085 12 6 -0.000000318 0.000002003 0.000000213 13 6 0.000000356 0.000001701 -0.000000190 14 6 0.000000464 0.000000870 -0.000000009 15 6 -0.000000393 0.000000371 -0.000000100 16 6 0.000000113 -0.000000510 0.000000115 17 6 -0.000000519 -0.000001020 0.000000126 18 6 -0.000001401 -0.000000988 0.000000069 19 6 -0.000001267 0.000000039 0.000000126 20 6 -0.000000934 0.000000256 0.000000057 21 6 -0.000000032 0.000000566 -0.000000005 22 6 0.000000420 0.000000061 0.000000022 23 6 0.000001141 -0.000000730 -0.000000106 24 6 0.000000559 -0.000000574 -0.000000075 25 6 0.000000180 -0.000000909 -0.000000003 26 6 0.000000617 -0.000001237 -0.000000033 27 6 0.000000320 -0.000001541 -0.000000049 28 6 -0.000000404 -0.000001431 0.000000009 29 6 -0.000000848 -0.000001082 0.000000095 30 6 -0.000000562 -0.000000755 0.000000082 31 6 -0.000000734 -0.000001704 0.000000111 32 1 0.000001025 0.000001447 -0.000000132 33 1 -0.000000742 0.000002406 0.000000029 34 1 0.000000595 -0.000000574 -0.000000019 35 1 -0.000001688 -0.000001295 0.000000097 36 1 -0.000000422 0.000000917 0.000000013 37 1 0.000001641 -0.000001052 -0.000000150 38 1 0.000001209 -0.000001270 -0.000000116 39 1 0.000000678 -0.000001775 -0.000000061 40 1 -0.000001447 -0.000001033 0.000000158 41 1 -0.000000910 -0.000000538 0.000000113 42 1 -0.000000322 0.000001889 0.000000024 43 1 0.000000642 0.000002048 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002406 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000068 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 73 DE= -3.64D-12 DEPred=-4.30D-12 R= 8.45D-01 Trust test= 8.45D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00179 0.00334 0.00951 0.01076 Eigenvalues --- 0.01236 0.01478 0.01587 0.01603 0.01803 Eigenvalues --- 0.01866 0.01896 0.02021 0.02075 0.02092 Eigenvalues --- 0.02104 0.02148 0.02151 0.02170 0.02192 Eigenvalues --- 0.02206 0.02212 0.02225 0.02293 0.02384 Eigenvalues --- 0.02445 0.02516 0.02563 0.02592 0.02710 Eigenvalues --- 0.02803 0.03558 0.05011 0.05408 0.05594 Eigenvalues --- 0.05842 0.06234 0.06697 0.07335 0.07715 Eigenvalues --- 0.07976 0.08396 0.09047 0.09972 0.12371 Eigenvalues --- 0.13018 0.14640 0.15723 0.15887 0.15966 Eigenvalues --- 0.15995 0.16002 0.16010 0.16043 0.16109 Eigenvalues --- 0.16632 0.17694 0.18412 0.19683 0.21265 Eigenvalues --- 0.21999 0.22504 0.22886 0.23001 0.23867 Eigenvalues --- 0.24076 0.24267 0.24545 0.24881 0.24995 Eigenvalues --- 0.25019 0.25515 0.25993 0.27062 0.27447 Eigenvalues --- 0.28484 0.30055 0.30718 0.30891 0.31947 Eigenvalues --- 0.32448 0.33200 0.34414 0.34822 0.34989 Eigenvalues --- 0.35083 0.35190 0.35252 0.35344 0.35418 Eigenvalues --- 0.35445 0.35464 0.35619 0.35724 0.35778 Eigenvalues --- 0.35982 0.36012 0.36458 0.40389 0.40975 Eigenvalues --- 0.42106 0.42559 0.44465 0.45827 0.46588 Eigenvalues --- 0.46688 0.47844 0.48778 0.48923 0.50045 Eigenvalues --- 0.50733 0.51239 0.52342 0.53118 0.53758 Eigenvalues --- 0.54859 0.56799 0.57769 0.58170 0.63053 Eigenvalues --- 0.65178 0.67553 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.09254995D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10867 0.89133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 0.00000 -0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 -0.00000 0.00000 -0.00000 2.59876 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 -0.00000 0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 0.00000 2.98083 R22 2.77254 -0.00000 -0.00000 0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 -0.00000 0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 -0.00000 0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 -0.00000 0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 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-0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.963643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727214 5.241086 7.313615 2 9 0 -1.081358 8.017154 3.886905 3 9 0 3.942455 9.708328 4.066149 4 8 0 3.113864 5.632730 4.849605 5 1 0 3.282124 5.418398 3.910315 6 7 0 5.206245 7.486941 0.927398 7 7 0 4.349416 6.049168 2.434143 8 7 0 4.957288 7.084200 3.061987 9 7 0 2.067187 7.504670 8.473889 10 7 0 -0.540590 9.411108 15.373816 11 6 0 4.522822 6.339683 1.157281 12 6 0 5.457086 7.928635 2.149183 13 6 0 4.960865 7.154018 4.513245 14 6 0 3.562652 6.916478 5.053996 15 6 0 2.450278 8.030526 4.955649 16 6 0 1.092426 7.559622 4.617341 17 6 0 0.153116 8.435564 4.211302 18 6 0 0.395689 9.854141 4.353584 19 6 0 1.685402 10.264658 4.333175 20 6 0 2.693475 9.394607 4.472771 21 6 0 3.119548 7.537863 6.307040 22 6 0 2.338263 6.871693 7.369262 23 6 0 1.066924 5.465428 8.879550 24 6 0 1.346007 6.720200 9.346120 25 6 0 0.942467 7.281829 10.650001 26 6 0 0.409323 6.470504 11.659572 27 6 0 0.024153 7.012980 12.874869 28 6 0 0.174524 8.386491 13.099245 29 6 0 0.712685 9.206918 12.101766 30 6 0 1.092245 8.653153 10.889189 31 6 0 -0.220872 8.953118 14.357193 32 1 0 4.143344 5.700714 0.373293 33 1 0 5.982897 8.833417 2.414365 34 1 0 0.856107 6.508080 4.713486 35 1 0 -0.443173 10.491887 4.627534 36 1 0 3.765453 8.310114 6.711939 37 1 0 0.508862 4.673438 9.356969 38 1 0 0.301205 5.402498 11.506957 39 1 0 -0.386345 6.377569 13.651160 40 1 0 0.829802 10.270155 12.277739 41 1 0 1.509370 9.282307 10.112190 42 1 0 5.360756 8.120035 4.807264 43 1 0 5.603796 6.363890 4.908946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228477 0.000000 3 F 5.950594 5.303856 0.000000 4 O 2.854387 4.920585 4.232123 0.000000 5 H 3.745882 5.078785 4.343250 0.978016 0.000000 6 N 7.611260 6.969488 4.047651 4.816624 4.108394 7 N 5.598051 5.956240 4.027221 2.744898 1.927710 8 N 5.648609 6.165722 2.987352 2.949670 2.510126 9 N 2.566248 5.587164 5.272657 4.211310 5.162830 10 N 9.354082 11.583810 12.167554 11.763936 12.726615 11 C 6.850020 6.455354 4.488442 4.014748 3.157102 12 C 6.914204 6.766001 3.022611 4.249017 3.759433 13 C 4.685924 6.135614 2.785957 2.416375 2.488790 14 C 3.358816 4.913290 2.985719 1.375207 1.905505 15 C 3.723412 3.689830 2.415124 2.490184 2.933923 16 C 3.612265 2.338420 3.611567 2.802334 3.143168 17 C 4.723009 1.343215 4.000011 4.126662 4.357129 18 C 5.640480 2.402911 3.561379 5.045278 5.310726 19 C 5.841322 3.592407 2.339892 4.874624 5.120017 20 C 5.124040 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871795 3.226405 2.398683 3.203570 22 C 1.742228 5.013253 4.640095 2.912947 3.868754 23 C 1.714196 6.004409 7.031338 4.523098 5.440829 24 C 2.542474 6.113691 6.599132 4.952429 5.915337 25 C 3.988977 7.097608 7.631182 6.409298 7.373585 26 C 4.704854 8.064032 8.979231 7.375097 8.331320 27 C 6.080096 9.111203 10.010571 8.709550 9.670589 28 C 6.765939 9.304884 9.876304 9.180385 10.144121 29 C 6.299483 8.492236 8.674904 8.434117 9.383751 30 C 4.982983 7.359418 7.469335 7.048864 7.997744 31 C 8.196719 10.547199 11.126959 10.608471 11.571624 32 H 7.363220 6.708865 5.453303 4.593671 3.651291 33 H 7.417434 7.262118 2.767177 4.940257 4.603738 34 H 3.020723 2.591199 4.492903 2.425331 2.778137 35 H 6.284625 2.660848 4.490306 6.026046 6.335024 36 H 3.733010 5.617670 2.997755 3.325844 4.055210 37 H 2.445793 6.605365 8.070468 5.293639 6.157272 38 H 4.432119 8.173929 9.336193 7.230795 8.160583 39 H 6.776666 9.925319 11.031994 9.501243 10.452834 40 H 7.123160 8.895766 8.799686 9.049853 9.978338 41 H 4.920462 6.860515 6.531157 6.602168 7.519024 42 H 5.269987 6.508339 2.254663 3.352163 3.524780 43 H 4.697979 6.961977 3.828267 2.595742 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173342 6.618579 6.149647 0.000000 10 N 15.666126 14.235516 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400703 12 C 1.323167 2.200120 1.340179 7.188398 14.596601 13 C 3.609618 2.432535 1.452941 4.917625 12.381941 14 C 4.478352 2.869643 2.437466 3.778631 11.382375 15 C 4.910972 3.726996 3.281248 3.577890 10.926550 16 C 5.526705 4.201882 4.193126 3.978209 11.036145 17 C 6.100657 5.144134 5.121247 4.764439 11.226515 18 C 6.362690 5.813263 5.490808 5.029000 11.068804 19 C 5.631285 5.336071 4.736715 4.990872 11.295102 20 C 4.745826 4.253246 3.528900 4.469121 11.370674 21 C 5.770394 4.327600 3.756790 2.409107 9.955505 22 C 7.078239 5.392280 5.045500 1.301669 8.877460 23 C 9.190061 7.256637 7.183272 2.307292 7.767109 24 C 9.293234 7.566120 7.257008 1.377055 6.865374 25 C 10.618422 8.979258 8.586956 2.459699 5.389593 26 C 11.799286 10.040437 9.745721 3.737190 4.831676 27 C 13.031530 11.342204 10.983330 4.876922 3.509229 28 C 13.201563 11.689191 11.194522 5.074810 2.595169 29 C 12.166220 10.800932 10.209809 4.230108 3.509801 30 C 10.840772 9.427497 8.869344 2.846612 4.832445 31 C 14.558937 13.095020 12.565344 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554785 16.146886 33 H 2.151106 3.228110 2.128626 7.335952 14.520227 34 H 5.849472 4.196332 4.458592 4.074376 11.136471 35 H 7.391659 6.893303 6.574819 5.479035 10.800933 36 H 6.017840 4.873646 4.030569 2.576299 9.735621 37 H 10.051810 8.035422 8.076328 3.350236 7.729768 38 H 11.846155 9.956010 9.789012 4.091127 5.632954 39 H 13.942807 12.180178 11.882101 5.839033 3.491947 40 H 12.479174 11.273899 10.588510 4.862952 3.493082 41 H 10.062337 8.801787 8.150164 2.480964 5.648330 42 H 3.934214 3.308021 2.069235 4.966931 12.171473 43 H 4.155961 2.792341 2.085204 5.149543 12.512095 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612656 1.517840 0.000000 15 C 4.645642 4.114308 2.695744 1.577388 0.000000 16 C 5.022737 5.027746 3.891038 2.589657 1.476471 17 C 5.728359 5.713266 4.984775 3.826577 2.448481 18 C 6.292932 5.846768 5.306316 4.376083 2.812364 19 C 5.791605 4.944940 4.520748 3.905632 2.442101 20 C 4.865341 3.896881 3.187936 2.689687 1.467322 21 C 5.470360 4.785871 2.599132 1.467167 1.586473 22 C 6.606364 6.171986 3.887748 2.619464 2.679733 23 C 8.505351 8.404686 6.089231 4.792605 4.887780 24 C 8.791702 8.375988 6.050791 4.834704 4.713024 25 C 10.189128 9.646972 7.336460 6.189841 5.937987 26 C 11.279898 10.865245 8.500219 7.333212 7.179258 27 C 12.569535 12.058007 9.711219 8.584657 8.344790 28 C 12.872747 12.166304 9.906939 8.852478 8.463091 29 C 11.938171 11.099426 8.935720 7.939741 7.447826 30 C 10.575020 9.796146 7.606990 6.570268 6.118727 31 C 14.267808 13.502751 11.269005 10.247557 9.817089 32 H 1.080241 3.137408 4.463141 4.870756 5.412253 33 H 3.151316 1.079551 2.875800 4.062007 4.425174 34 H 5.110748 5.455514 4.160092 2.758282 2.217626 35 H 7.344696 6.893877 6.352799 5.386284 3.812875 36 H 5.942258 4.881177 2.756778 2.175344 2.211878 37 H 9.280255 9.329170 7.031023 5.733449 5.866068 38 H 11.216780 10.978726 8.584420 7.387143 7.378664 39 H 13.423798 12.994112 10.615885 9.476086 9.294654 40 H 12.359272 11.379022 9.330776 8.420100 7.826550 41 H 9.895975 8.990349 6.913076 5.949659 5.389080 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175884 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074377 3.659007 2.644538 22 C 3.098133 4.146477 4.665073 4.599594 3.857581 23 C 4.748971 5.607967 6.340011 6.639627 6.124036 24 C 4.809395 5.543629 5.970771 6.148820 5.719935 25 C 6.040915 6.588705 6.823535 7.025063 6.759293 26 C 7.158619 7.707388 8.051500 8.348657 8.088129 27 C 8.344267 8.780534 8.990136 9.289440 9.131959 28 C 8.571403 8.888104 8.870710 9.091438 9.043089 29 C 7.672966 7.947800 7.781627 7.900379 7.884182 30 C 6.366466 6.747110 6.681445 6.777175 6.654631 31 C 9.926293 10.165965 10.063011 10.287611 10.314559 32 H 5.547575 6.175082 6.865755 6.523169 5.705496 33 H 5.512928 6.113397 6.001611 4.919223 3.920748 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395213 4.393309 3.715558 2.709083 37 H 5.579846 6.384202 7.203219 7.608186 7.135641 38 H 7.262646 7.902405 8.425961 8.776090 8.434434 39 H 9.230054 9.676636 9.957060 10.306621 10.140544 40 H 8.130047 8.300063 7.946934 7.990506 8.072013 41 H 5.773635 6.113664 5.893117 5.864556 5.763486 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950445 3.765428 2.422063 30 C 5.133217 4.137154 3.768405 2.486315 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295445 7.319364 9.048543 9.453891 10.879167 33 H 5.003015 6.456216 8.792541 8.603236 9.779524 34 H 2.953478 3.063030 4.299728 4.663293 5.987351 35 H 4.923412 5.325342 6.754652 6.300146 6.963805 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288241 4.840316 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953963 6.157771 5.889764 4.632822 3.404749 41 H 4.484967 3.744566 4.035310 2.679169 2.147681 42 H 2.758852 4.154233 6.485942 6.219240 7.373021 43 H 3.082915 4.120039 6.095583 6.159889 7.451867 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912832 13.227969 13.598337 12.712984 11.340642 33 H 11.050880 12.175499 12.169782 11.034509 9.786400 34 H 6.960542 8.219200 8.620553 7.867082 6.541897 35 H 8.145417 8.963243 8.751236 7.671460 6.704236 36 H 6.255145 7.325407 7.327911 6.258905 4.971231 37 H 2.922556 4.252531 5.282345 5.303574 4.304203 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736074 9.783912 8.717547 7.449444 43 H 8.518501 9.747290 10.032392 9.151089 7.833142 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458537 4.166984 0.000000 34 H 10.006957 5.504093 6.080882 0.000000 35 H 9.853096 7.879724 6.995929 4.191210 0.000000 36 H 8.646048 6.865143 4.864160 3.963008 5.178553 37 H 6.621964 9.745317 9.770888 5.004841 7.558325 38 H 4.582937 11.781742 11.257356 6.905178 8.589671 39 H 2.675690 14.045567 13.147775 9.024563 9.917493 40 H 2.676309 13.174794 11.220730 8.448185 7.758561 41 H 4.595884 10.705688 8.914621 6.104843 5.946172 42 H 11.092778 5.195700 2.573314 4.785295 6.272446 43 H 11.397378 4.810911 3.530611 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591468 2.279714 0.000000 39 H 8.314141 4.705903 2.453792 0.000000 40 H 6.590747 6.321166 4.956572 4.303199 0.000000 41 H 4.194852 4.776301 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824395 10.690175 8.997808 43 H 3.227704 6.971434 8.519125 10.597559 9.609840 41 42 43 41 H 0.000000 42 H 6.657799 0.000000 43 H 7.235691 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258679 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799345518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457863554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1700 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2500 2427. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001344 -0.000000249 -0.000000124 2 9 -0.000000236 -0.000001653 0.000000047 3 9 -0.000001154 0.000001147 0.000000078 4 8 0.000001066 0.000000622 -0.000000078 5 1 0.000001202 0.000000775 -0.000000154 6 7 0.000000042 0.000001903 0.000000072 7 7 0.000000717 0.000001438 -0.000000134 8 7 0.000000270 0.000001787 0.000000083 9 7 0.000000004 -0.000000116 -0.000000014 10 7 -0.000000996 -0.000001969 0.000000074 11 6 0.000000699 0.000001724 -0.000000154 12 6 -0.000000156 0.000002098 -0.000000138 13 6 0.000000247 0.000001677 0.000000041 14 6 0.000000416 0.000000889 -0.000000067 15 6 -0.000000218 0.000000236 0.000000030 16 6 -0.000000012 -0.000000498 -0.000000014 17 6 -0.000000533 -0.000000931 0.000000067 18 6 -0.000001249 -0.000000894 0.000000161 19 6 -0.000001510 -0.000000151 0.000000174 20 6 -0.000001092 0.000000477 0.000000027 21 6 -0.000000015 0.000000546 -0.000000010 22 6 0.000000438 0.000000043 -0.000000032 23 6 0.000001208 -0.000000703 -0.000000093 24 6 0.000000505 -0.000000602 -0.000000045 25 6 0.000000196 -0.000000886 0.000000005 26 6 0.000000691 -0.000001211 -0.000000046 27 6 0.000000385 -0.000001515 -0.000000030 28 6 -0.000000424 -0.000001457 0.000000021 29 6 -0.000000927 -0.000001085 0.000000073 30 6 -0.000000611 -0.000000809 0.000000052 31 6 -0.000000733 -0.000001686 0.000000126 32 1 0.000001014 0.000001461 -0.000000096 33 1 -0.000000701 0.000002371 0.000000061 34 1 0.000000592 -0.000000638 -0.000000041 35 1 -0.000001633 -0.000001340 0.000000171 36 1 -0.000000400 0.000000935 0.000000024 37 1 0.000001647 -0.000001058 -0.000000144 38 1 0.000001277 -0.000001295 -0.000000094 39 1 0.000000732 -0.000001783 -0.000000032 40 1 -0.000001518 -0.000001014 0.000000137 41 1 -0.000000961 -0.000000524 0.000000083 42 1 -0.000000303 0.000001922 0.000000009 43 1 0.000000691 0.000002018 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000060 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 74 DE= -2.18D-11 DEPred=-1.96D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00211 0.00246 0.00806 0.01072 Eigenvalues --- 0.01204 0.01424 0.01540 0.01592 0.01801 Eigenvalues --- 0.01863 0.01895 0.01958 0.02056 0.02086 Eigenvalues --- 0.02100 0.02117 0.02151 0.02160 0.02190 Eigenvalues --- 0.02205 0.02212 0.02223 0.02290 0.02374 Eigenvalues --- 0.02447 0.02491 0.02556 0.02584 0.02689 Eigenvalues --- 0.02723 0.03531 0.04455 0.05385 0.05605 Eigenvalues --- 0.05816 0.06161 0.06639 0.07153 0.07605 Eigenvalues --- 0.07929 0.08338 0.09027 0.10043 0.12279 Eigenvalues --- 0.13092 0.14245 0.15657 0.15883 0.15956 Eigenvalues --- 0.15988 0.16002 0.16009 0.16042 0.16103 Eigenvalues --- 0.16560 0.17647 0.18381 0.19662 0.21183 Eigenvalues --- 0.21957 0.22241 0.22844 0.22991 0.23850 Eigenvalues --- 0.24070 0.24255 0.24436 0.24880 0.24975 Eigenvalues --- 0.25009 0.25388 0.25977 0.26876 0.27461 Eigenvalues --- 0.28529 0.29691 0.30525 0.30852 0.31954 Eigenvalues --- 0.32321 0.33163 0.34360 0.34796 0.34985 Eigenvalues --- 0.35039 0.35190 0.35237 0.35346 0.35410 Eigenvalues --- 0.35433 0.35467 0.35654 0.35713 0.35762 Eigenvalues --- 0.35982 0.36009 0.36376 0.40274 0.40703 Eigenvalues --- 0.42080 0.42555 0.43815 0.45818 0.46328 Eigenvalues --- 0.46651 0.47843 0.48487 0.48736 0.49912 Eigenvalues --- 0.50390 0.51386 0.52224 0.52903 0.53661 Eigenvalues --- 0.54902 0.56809 0.57734 0.58147 0.63099 Eigenvalues --- 0.65269 0.67102 1.28295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.03633368D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49487 0.50513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 -0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 -0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 -0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 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0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00640 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.202266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727232 5.241079 7.313622 2 9 0 -1.081351 8.017164 3.886917 3 9 0 3.942470 9.708325 4.066166 4 8 0 3.113863 5.632728 4.849605 5 1 0 3.282118 5.418397 3.910313 6 7 0 5.206225 7.486948 0.927392 7 7 0 4.349401 6.049171 2.434137 8 7 0 4.957281 7.084198 3.061981 9 7 0 2.067195 7.504667 8.473891 10 7 0 -0.540619 9.411114 15.373802 11 6 0 4.522799 6.339691 1.157275 12 6 0 5.457076 7.928635 2.149177 13 6 0 4.960868 7.154009 4.513239 14 6 0 3.562657 6.916473 5.053998 15 6 0 2.450285 8.030527 4.955658 16 6 0 1.092431 7.559627 4.617354 17 6 0 0.153125 8.435571 4.211312 18 6 0 0.395703 9.854148 4.353586 19 6 0 1.685417 10.264662 4.333179 20 6 0 2.693487 9.394607 4.472780 21 6 0 3.119560 7.537857 6.307044 22 6 0 2.338276 6.871688 7.369267 23 6 0 1.066939 5.465422 8.879556 24 6 0 1.346016 6.720197 9.346123 25 6 0 0.942469 7.281828 10.650001 26 6 0 0.409335 6.470501 11.659576 27 6 0 0.024158 7.012979 12.874870 28 6 0 0.174511 8.386493 13.099238 29 6 0 0.712662 9.206922 12.101755 30 6 0 1.092230 8.653155 10.889181 31 6 0 -0.220893 8.953122 14.357182 32 1 0 4.143313 5.700727 0.373287 33 1 0 5.982892 8.833414 2.414360 34 1 0 0.856108 6.508086 4.713505 35 1 0 -0.443158 10.491897 4.627529 36 1 0 3.765469 8.310105 6.711941 37 1 0 0.508877 4.673432 9.356976 38 1 0 0.301232 5.402493 11.506967 39 1 0 -0.386333 6.377567 13.651164 40 1 0 0.829765 10.270161 12.277723 41 1 0 1.509348 9.282310 10.112179 42 1 0 5.360765 8.120023 4.807261 43 1 0 5.603797 6.363877 4.908933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228489 0.000000 3 F 5.950591 5.303860 0.000000 4 O 2.854385 4.920582 4.232122 0.000000 5 H 3.745881 5.078779 4.343252 0.978016 0.000000 6 N 7.611258 6.969471 4.047653 4.816623 4.108394 7 N 5.598049 5.956227 4.027223 2.744897 1.927709 8 N 5.648606 6.165713 2.987352 2.949670 2.510125 9 N 2.566248 5.587157 5.272647 4.211309 5.162830 10 N 9.354082 11.583782 12.167541 11.763936 12.726614 11 C 6.850018 6.455336 4.488444 4.014747 3.157101 12 C 6.914201 6.765989 3.022611 4.249016 3.759432 13 C 4.685920 6.135611 2.785954 2.416374 2.488789 14 C 3.358814 4.913289 2.985717 1.375207 1.905505 15 C 3.723415 3.689829 2.415123 2.490185 2.933924 16 C 3.612271 2.338420 3.611569 2.802333 3.143167 17 C 4.723020 1.343215 4.000013 4.126660 4.357125 18 C 5.640495 2.402910 3.561380 5.045276 5.310721 19 C 5.841334 3.592409 2.339891 4.874625 5.120015 20 C 5.124044 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871797 3.226398 2.398683 3.203569 22 C 1.742228 5.013255 4.640089 2.912946 3.868754 23 C 1.714196 6.004413 7.031332 4.523096 5.440828 24 C 2.542474 6.113686 6.599123 4.952428 5.915336 25 C 3.988977 7.097596 7.631171 6.409297 7.373583 26 C 4.704853 8.064027 8.979221 7.375096 8.331319 27 C 6.080096 9.111192 10.010560 8.709550 9.670588 28 C 6.765938 9.304861 9.876291 9.180385 10.144119 29 C 6.299483 8.492206 8.674892 8.434116 9.383749 30 C 4.982983 7.359391 7.469323 7.048863 7.997742 31 C 8.196719 10.547173 11.126946 10.608471 11.571623 32 H 7.363218 6.708845 5.453305 4.593671 3.651290 33 H 7.417431 7.262109 2.767175 4.940257 4.603737 34 H 3.020724 2.591199 4.492906 2.425332 2.778140 35 H 6.284647 2.660846 4.490306 6.026047 6.335020 36 H 3.733008 5.617672 2.997745 3.325844 4.055210 37 H 2.445793 6.605370 8.070463 5.293637 6.157270 38 H 4.432118 8.173934 9.336183 7.230794 8.160581 39 H 6.776666 9.925313 11.031983 9.501242 10.452833 40 H 7.123160 8.895728 8.799673 9.049852 9.978336 41 H 4.920462 6.860481 6.531144 6.602167 7.519021 42 H 5.269983 6.508338 2.254659 3.352163 3.524779 43 H 4.697974 6.961974 3.828263 2.595740 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173339 6.618577 6.149648 0.000000 10 N 15.666122 14.235515 13.682923 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805129 15.400698 12 C 1.323167 2.200120 1.340179 7.188397 14.596602 13 C 3.609618 2.432534 1.452940 4.917629 12.381951 14 C 4.478351 2.869642 2.437465 3.778631 11.382376 15 C 4.910967 3.726993 3.281246 3.577884 10.926540 16 C 5.526699 4.201876 4.193123 3.978199 11.036124 17 C 6.100642 5.144121 5.121239 4.764434 11.226494 18 C 6.362669 5.813248 5.490797 5.029002 11.068791 19 C 5.631267 5.336060 4.736707 4.990874 11.295094 20 C 4.745818 4.253240 3.528896 4.469117 11.370664 21 C 5.770391 4.327598 3.756788 2.409108 9.955506 22 C 7.078236 5.392278 5.045499 1.301669 8.877461 23 C 9.190058 7.256634 7.183270 2.307292 7.767108 24 C 9.293230 7.566118 7.257008 1.377055 6.865373 25 C 10.618418 8.979257 8.586956 2.459699 5.389592 26 C 11.799282 10.040436 9.745720 3.737189 4.831676 27 C 13.031526 11.342202 10.983331 4.876922 3.509229 28 C 13.201558 11.689189 11.194525 5.074810 2.595169 29 C 12.166215 10.800930 10.209812 4.230109 3.509801 30 C 10.840767 9.427495 8.869347 2.846613 4.832445 31 C 14.558933 13.095019 12.565347 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554780 16.146878 33 H 2.151106 3.228110 2.128626 7.335951 14.520230 34 H 5.849473 4.196333 4.458593 4.074360 11.136443 35 H 7.391635 6.893287 6.574808 5.479044 10.800925 36 H 6.017838 4.873644 4.030567 2.576302 9.735628 37 H 10.051807 8.035420 8.076326 3.350236 7.729766 38 H 11.846152 9.956009 9.789010 4.091126 5.632954 39 H 13.942804 12.180176 11.882101 5.839032 3.491947 40 H 12.479169 11.273897 10.588514 4.862954 3.493083 41 H 10.062332 8.801785 8.150168 2.480967 5.648330 42 H 3.934215 3.308020 2.069235 4.966935 12.171485 43 H 4.155962 2.792341 2.085205 5.149552 12.512114 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612655 1.517840 0.000000 15 C 4.645638 4.114305 2.695745 1.577389 0.000000 16 C 5.022730 5.027742 3.891037 2.589656 1.476470 17 C 5.728342 5.713255 4.984772 3.826577 2.448481 18 C 6.292911 5.846752 5.306313 4.376083 2.812364 19 C 5.791589 4.944926 4.520748 3.905634 2.442103 20 C 4.865333 3.896874 3.187935 2.689687 1.467322 21 C 5.470357 4.785869 2.599133 1.467167 1.586473 22 C 6.606361 6.171984 3.887749 2.619463 2.679732 23 C 8.505348 8.404684 6.089231 4.792604 4.887779 24 C 8.791698 8.375987 6.050794 4.834703 4.713020 25 C 10.189123 9.646971 7.336465 6.189840 5.937980 26 C 11.279894 10.865243 8.500221 7.333211 7.179253 27 C 12.569531 12.058006 9.711224 8.584656 8.344784 28 C 12.872742 12.166304 9.906947 8.852479 8.463082 29 C 11.938165 11.099427 8.935730 7.939742 7.447815 30 C 10.575014 9.796146 7.606999 6.570270 6.118716 31 C 14.267803 13.502751 11.269014 10.247558 9.817079 32 H 1.080241 3.137408 4.463141 4.870755 5.412248 33 H 3.151316 1.079551 2.875801 4.062006 4.425171 34 H 5.110748 5.455514 4.160093 2.758282 2.217626 35 H 7.344673 6.893860 6.352799 5.386287 3.812877 36 H 5.942255 4.881175 2.756778 2.175344 2.211878 37 H 9.280252 9.329168 7.031022 5.733448 5.866068 38 H 11.216777 10.978722 8.584419 7.387140 7.378662 39 H 13.423795 12.994111 10.615888 9.476086 9.294649 40 H 12.359266 11.379024 9.330788 8.420102 7.826537 41 H 9.895969 8.990350 6.913088 5.949661 5.389067 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904367 3.175885 1.092814 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741353 4.074383 3.659013 2.644538 22 C 3.098131 4.146480 4.665081 4.599601 3.857581 23 C 4.748969 5.607972 6.340021 6.639636 6.124037 24 C 4.809387 5.543625 5.970776 6.148824 5.719931 25 C 6.040902 6.588696 6.823535 7.025064 6.759287 26 C 7.158610 7.707385 8.051505 8.348660 8.088126 27 C 8.344255 8.780526 8.990137 9.289441 9.131954 28 C 8.571385 8.888087 8.870702 9.091432 9.043081 29 C 7.672943 7.947777 7.781612 7.900369 7.884171 30 C 6.366445 6.747089 6.681433 6.777167 6.654621 31 C 9.926273 10.165945 10.063001 10.287604 10.314550 32 H 5.547567 6.175063 6.865731 6.523151 5.705487 33 H 5.512923 6.113387 6.001597 4.919210 3.920742 34 H 1.082050 2.112245 3.396710 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477879 4.395216 4.393316 3.715564 2.709084 37 H 5.579845 6.384208 7.203230 7.608195 7.135641 38 H 7.262644 7.902410 8.425973 8.776098 8.434432 39 H 9.230045 9.676632 9.957065 10.306624 10.140540 40 H 8.130020 8.300033 7.946912 7.990491 8.072000 41 H 5.773609 6.113636 5.893097 5.864543 5.763473 42 H 4.309151 5.251118 5.278716 4.281636 2.975032 43 H 4.676244 5.872684 6.294016 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028388 2.508343 1.400615 27 C 7.279653 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209107 4.270227 2.794424 29 C 6.492889 5.521990 4.950444 3.765428 2.422063 30 C 5.133219 4.137155 3.768405 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295442 7.319361 9.048539 9.453886 10.879161 33 H 5.003012 6.456214 8.792538 8.603234 9.779523 34 H 2.953474 3.063021 4.299719 4.663276 5.987330 35 H 4.923422 5.325356 6.754671 6.300158 6.963812 36 H 1.085130 2.130258 4.480272 3.914137 4.953282 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288239 4.840315 2.737436 2.738096 2.162747 39 H 8.220319 6.865120 5.070724 4.653150 3.404464 40 H 6.953966 6.157772 5.889762 4.632822 3.404749 41 H 4.484970 3.744568 4.035309 2.679169 2.147681 42 H 2.758852 4.154233 6.485941 6.219243 7.373027 43 H 3.082917 4.120041 6.095584 6.159895 7.451877 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912827 13.227963 13.598329 12.712975 11.340634 33 H 11.050878 12.175499 12.169784 11.034512 9.786402 34 H 6.960526 8.219181 8.620528 7.867053 6.541869 35 H 8.145431 8.963252 8.751233 7.671449 6.704229 36 H 6.255147 7.325410 7.327917 6.258914 4.971240 37 H 2.922556 4.252530 5.282343 5.303572 4.304201 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736079 9.783921 8.717560 7.449455 43 H 8.518508 9.747299 10.032408 9.151109 7.833160 31 32 33 34 35 31 C 0.000000 32 H 15.005789 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006930 5.504093 6.080882 0.000000 35 H 9.853090 7.879696 6.995914 4.191209 0.000000 36 H 8.646055 6.865141 4.864157 3.963004 5.178565 37 H 6.621962 9.745313 9.770886 5.004832 7.558345 38 H 4.582937 11.781739 11.257353 6.905169 8.589693 39 H 2.675689 14.045562 13.147774 9.024546 9.917505 40 H 2.676309 13.174783 11.220735 8.448153 7.758541 41 H 4.595884 10.705678 8.914625 6.104812 5.946155 42 H 11.092789 5.195701 2.573314 4.785296 6.272449 43 H 11.397395 4.810912 3.530613 4.753897 7.327033 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591466 2.279717 0.000000 39 H 8.314142 4.705904 2.453792 0.000000 40 H 6.590758 6.321163 4.956572 4.303199 0.000000 41 H 4.194864 4.776299 4.296273 4.955355 2.475330 42 H 2.491768 7.491309 8.824393 10.690178 8.997825 43 H 3.227707 6.971434 8.519126 10.597567 9.609864 41 42 43 41 H 0.000000 42 H 6.657814 0.000000 43 H 7.235712 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258686 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8805248524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8463766413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000006 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1972. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3360. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2786 146. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001301 -0.000000244 -0.000000100 2 9 -0.000000324 -0.000001677 0.000000023 3 9 -0.000001263 0.000001130 0.000000049 4 8 0.000001099 0.000000664 -0.000000091 5 1 0.000001192 0.000000773 -0.000000130 6 7 0.000000116 0.000002053 -0.000000117 7 7 0.000000884 0.000001568 -0.000000055 8 7 0.000000247 0.000001756 -0.000000196 9 7 0.000000130 -0.000000176 -0.000000008 10 7 -0.000000939 -0.000001963 0.000000124 11 6 0.000000639 0.000001457 -0.000000026 12 6 -0.000000248 0.000002126 0.000000248 13 6 0.000000167 0.000001679 -0.000000055 14 6 0.000000365 0.000001059 -0.000000026 15 6 -0.000000340 0.000000081 0.000000090 16 6 0.000000034 -0.000000439 -0.000000060 17 6 -0.000000330 -0.000001054 0.000000013 18 6 -0.000001354 -0.000000733 0.000000132 19 6 -0.000001638 -0.000000176 0.000000142 20 6 -0.000000818 0.000000422 0.000000154 21 6 0.000000034 0.000000586 0.000000006 22 6 0.000000382 0.000000134 -0.000000113 23 6 0.000001151 -0.000000738 -0.000000100 24 6 0.000000483 -0.000000575 -0.000000018 25 6 0.000000176 -0.000000880 -0.000000014 26 6 0.000000585 -0.000001226 -0.000000045 27 6 0.000000328 -0.000001528 -0.000000036 28 6 -0.000000392 -0.000001430 0.000000052 29 6 -0.000000842 -0.000001086 0.000000104 30 6 -0.000000546 -0.000000798 0.000000076 31 6 -0.000000774 -0.000001715 0.000000064 32 1 0.000001059 0.000001429 -0.000000128 33 1 -0.000000717 0.000002361 0.000000021 34 1 0.000000603 -0.000000595 -0.000000093 35 1 -0.000001600 -0.000001366 0.000000220 36 1 -0.000000406 0.000000883 0.000000030 37 1 0.000001646 -0.000001066 -0.000000136 38 1 0.000001205 -0.000001273 -0.000000116 39 1 0.000000686 -0.000001775 -0.000000064 40 1 -0.000001435 -0.000001035 0.000000159 41 1 -0.000000912 -0.000000537 0.000000101 42 1 -0.000000303 0.000001865 0.000000013 43 1 0.000000671 0.000002054 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000075 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 75 DE= -1.23D-11 DEPred=-1.20D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00190 0.00341 0.00972 0.01054 Eigenvalues --- 0.01178 0.01505 0.01585 0.01593 0.01808 Eigenvalues --- 0.01862 0.01902 0.02010 0.02077 0.02092 Eigenvalues --- 0.02105 0.02151 0.02154 0.02180 0.02203 Eigenvalues --- 0.02207 0.02212 0.02224 0.02290 0.02391 Eigenvalues --- 0.02444 0.02500 0.02570 0.02620 0.02729 Eigenvalues --- 0.02798 0.03561 0.04982 0.05358 0.05715 Eigenvalues --- 0.05872 0.06323 0.06697 0.07377 0.07738 Eigenvalues --- 0.08066 0.08416 0.08993 0.10014 0.12246 Eigenvalues --- 0.13071 0.14652 0.15672 0.15884 0.15967 Eigenvalues --- 0.15998 0.16003 0.16010 0.16043 0.16106 Eigenvalues --- 0.16635 0.17731 0.18381 0.19668 0.21229 Eigenvalues --- 0.21987 0.22415 0.22830 0.22955 0.23866 Eigenvalues --- 0.24066 0.24295 0.24538 0.24934 0.25000 Eigenvalues --- 0.25070 0.25498 0.25990 0.27176 0.27359 Eigenvalues --- 0.28735 0.30171 0.30730 0.30945 0.31944 Eigenvalues --- 0.32451 0.33198 0.34428 0.34778 0.34994 Eigenvalues --- 0.35085 0.35190 0.35251 0.35341 0.35419 Eigenvalues --- 0.35457 0.35466 0.35609 0.35717 0.35767 Eigenvalues --- 0.35981 0.36017 0.36400 0.40352 0.40869 Eigenvalues --- 0.42085 0.42562 0.44214 0.45828 0.46563 Eigenvalues --- 0.46718 0.47839 0.48597 0.48935 0.50053 Eigenvalues --- 0.50773 0.51263 0.52360 0.53140 0.53727 Eigenvalues --- 0.55014 0.56772 0.57743 0.58190 0.63291 Eigenvalues --- 0.65168 0.67375 1.28439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.32220530D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48505 0.51495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50042 0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 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-0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.486960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727220 5.241084 7.313615 2 9 0 -1.081368 8.017164 3.886934 3 9 0 3.942447 9.708324 4.066124 4 8 0 3.113863 5.632729 4.849601 5 1 0 3.282117 5.418400 3.910309 6 7 0 5.206266 7.486932 0.927396 7 7 0 4.349406 6.049175 2.434138 8 7 0 4.957289 7.084199 3.061983 9 7 0 2.067188 7.504670 8.473886 10 7 0 -0.540601 9.411111 15.373808 11 6 0 4.522824 6.339684 1.157276 12 6 0 5.457106 7.928624 2.149181 13 6 0 4.960864 7.154017 4.513241 14 6 0 3.562651 6.916477 5.053992 15 6 0 2.450278 8.030524 4.955648 16 6 0 1.092422 7.559624 4.617346 17 6 0 0.153110 8.435569 4.211323 18 6 0 0.395687 9.854146 4.353613 19 6 0 1.685400 10.264658 4.333191 20 6 0 2.693474 9.394606 4.472768 21 6 0 3.119550 7.537862 6.307038 22 6 0 2.338266 6.871692 7.369260 23 6 0 1.066930 5.465426 8.879550 24 6 0 1.346010 6.720199 9.346118 25 6 0 0.942467 7.281829 10.649998 26 6 0 0.409331 6.470503 11.659572 27 6 0 0.024158 7.012980 12.874868 28 6 0 0.174519 8.386493 13.099239 29 6 0 0.712671 9.206922 12.101757 30 6 0 1.092235 8.653155 10.889182 31 6 0 -0.220880 8.953121 14.357186 32 1 0 4.143341 5.700721 0.373286 33 1 0 5.982930 8.833399 2.414365 34 1 0 0.856105 6.508081 4.713485 35 1 0 -0.443170 10.491891 4.627581 36 1 0 3.765456 8.310112 6.711936 37 1 0 0.508869 4.673435 9.356970 38 1 0 0.301222 5.402496 11.506961 39 1 0 -0.386334 6.377569 13.651161 40 1 0 0.829780 10.270159 12.277727 41 1 0 1.509354 9.282310 10.112180 42 1 0 5.360754 8.120034 4.807260 43 1 0 5.603795 6.363890 4.908944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950601 5.303852 0.000000 4 O 2.854387 4.920591 4.232122 0.000000 5 H 3.745882 5.078791 4.343243 0.978016 0.000000 6 N 7.611267 6.969530 4.047646 4.816629 4.108400 7 N 5.598050 5.956249 4.027203 2.744897 1.927710 8 N 5.648609 6.165739 2.987346 2.949671 2.510128 9 N 2.566248 5.587145 5.272670 4.211310 5.162830 10 N 9.354082 11.583773 12.167570 11.763936 12.726615 11 C 6.850024 6.455380 4.488426 4.014751 3.157105 12 C 6.914210 6.766038 3.022614 4.249022 3.759438 13 C 4.685921 6.135621 2.785959 2.416375 2.488792 14 C 3.358816 4.913293 2.985721 1.375208 1.905504 15 C 3.723413 3.689831 2.415125 2.490183 2.933919 16 C 3.612265 2.338420 3.611564 2.802336 3.143168 17 C 4.723005 1.343215 4.000008 4.126666 4.357133 18 C 5.640473 2.402911 3.561379 5.045280 5.310729 19 C 5.841316 3.592405 2.339892 4.874623 5.120015 20 C 5.124042 4.060786 1.350448 3.804004 4.058704 21 C 2.868269 4.871790 3.226416 2.398684 3.203569 22 C 1.742228 5.013242 4.640106 2.912947 3.868754 23 C 1.714196 6.004396 7.031348 4.523098 5.440829 24 C 2.542474 6.113671 6.599144 4.952429 5.915337 25 C 3.988977 7.097581 7.631196 6.409298 7.373584 26 C 4.704854 8.064009 8.979245 7.375097 8.331320 27 C 6.080096 9.111176 10.010586 8.709550 9.670589 28 C 6.765939 9.304849 9.876319 9.180386 10.144120 29 C 6.299483 8.492197 8.674920 8.434117 9.383750 30 C 4.982982 7.359382 7.469351 7.048864 7.997742 31 C 8.196719 10.547162 11.126975 10.608472 11.571623 32 H 7.363224 6.708891 5.453283 4.593674 3.651294 33 H 7.417442 7.262162 2.767196 4.940264 4.603744 34 H 3.020728 2.591200 4.492899 2.425333 2.778135 35 H 6.284612 2.660851 4.490306 6.026046 6.335026 36 H 3.733009 5.617664 2.997772 3.325845 4.055210 37 H 2.445794 6.605352 8.070478 5.293639 6.157271 38 H 4.432119 8.173913 9.336205 7.230795 8.160582 39 H 6.776666 9.925295 11.032008 9.501243 10.452834 40 H 7.123160 8.895722 8.799703 9.049853 9.978337 41 H 4.920462 6.860475 6.531173 6.602168 7.519022 42 H 5.269985 6.508342 2.254671 3.352163 3.524781 43 H 4.697974 6.961984 3.828271 2.595742 2.698409 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173350 6.618576 6.149648 0.000000 10 N 15.666134 14.235514 13.682921 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805135 15.400705 12 C 1.323168 2.200120 1.340179 7.188406 14.596610 13 C 3.609618 2.432536 1.452941 4.917624 12.381943 14 C 4.478358 2.869640 2.437467 3.778632 11.382376 15 C 4.910985 3.726989 3.281249 3.577888 10.926548 16 C 5.526728 4.201880 4.193134 3.978202 11.036133 17 C 6.100695 5.144139 5.121261 4.764422 11.226486 18 C 6.362730 5.813268 5.490822 5.028977 11.068767 19 C 5.631314 5.336069 4.736723 4.990857 11.295081 20 C 4.745841 4.253238 3.528903 4.469121 11.370672 21 C 5.770401 4.327597 3.756791 2.409107 9.955505 22 C 7.078246 5.392277 5.045501 1.301669 8.877460 23 C 9.190068 7.256635 7.183272 2.307292 7.767108 24 C 9.293242 7.566118 7.257009 1.377055 6.865373 25 C 10.618430 8.979256 8.586957 2.459699 5.389593 26 C 11.799293 10.040436 9.745721 3.737189 4.831676 27 C 13.031537 11.342202 10.983331 4.876922 3.509229 28 C 13.201570 11.689188 11.194524 5.074810 2.595169 29 C 12.166228 10.800929 10.209811 4.230109 3.509801 30 C 10.840780 9.427494 8.869346 2.846612 4.832445 31 C 14.558945 13.095018 12.565345 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146887 33 H 2.151106 3.228110 2.128626 7.335963 14.520240 34 H 5.849490 4.196329 4.458596 4.074375 11.136465 35 H 7.391703 6.893309 6.574832 5.479001 10.800878 36 H 6.017845 4.873643 4.030569 2.576300 9.735623 37 H 10.051817 8.035421 8.076328 3.350236 7.729767 38 H 11.846161 9.956009 9.789011 4.091126 5.632954 39 H 13.942814 12.180176 11.882101 5.839032 3.491947 40 H 12.479183 11.273896 10.588513 4.862953 3.493083 41 H 10.062346 8.801784 8.150167 2.480966 5.648330 42 H 3.934213 3.308020 2.069235 4.966931 12.171475 43 H 4.155957 2.792347 2.085205 5.149542 12.512096 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481023 2.536740 0.000000 14 C 4.054506 3.612662 1.517839 0.000000 15 C 4.645645 4.114323 2.695743 1.577385 0.000000 16 C 5.022748 5.027769 3.891040 2.589657 1.476472 17 C 5.728380 5.713300 4.984780 3.826578 2.448482 18 C 6.292954 5.846804 5.306319 4.376082 2.812364 19 C 5.791617 4.944969 4.520749 3.905629 2.442098 20 C 4.865343 3.896899 3.187936 2.689686 1.467323 21 C 5.470362 4.785879 2.599131 1.467168 1.586473 22 C 6.606366 6.171993 3.887747 2.619464 2.679732 23 C 8.505354 8.404693 6.089230 4.792606 4.887780 24 C 8.791705 8.375995 6.050791 4.834704 4.713023 25 C 10.189130 9.646979 7.336460 6.189841 5.937985 26 C 11.279901 10.865251 8.500217 7.333212 7.179257 27 C 12.569538 12.058013 9.711218 8.584657 8.344789 28 C 12.872749 12.166312 9.906940 8.852479 8.463089 29 C 11.938173 11.099435 8.935722 7.939742 7.447823 30 C 10.575021 9.796155 7.606992 6.570270 6.118723 31 C 14.267810 13.502759 11.269006 10.247558 9.817087 32 H 1.080241 3.137409 4.463142 4.870757 5.412253 33 H 3.151316 1.079551 2.875800 4.062015 4.425195 34 H 5.110755 5.455530 4.160094 2.758283 2.217627 35 H 7.344722 6.893915 6.352800 5.386280 3.812873 36 H 5.942259 4.881183 2.756776 2.175345 2.211879 37 H 9.280259 9.329176 7.031021 5.733449 5.866068 38 H 11.216784 10.978730 8.584417 7.387142 7.378664 39 H 13.423801 12.994118 10.615883 9.476087 9.294654 40 H 12.359273 11.379032 9.330779 8.420101 7.826546 41 H 9.895977 8.990359 6.913080 5.949660 5.389075 42 H 4.146584 2.666703 1.086070 2.177751 2.915630 43 H 3.904369 3.175878 1.092814 2.119590 3.567144 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783806 2.389211 1.353623 0.000000 20 C 2.439555 2.727922 2.346317 1.338912 0.000000 21 C 2.639086 3.741346 4.074368 3.658999 2.644539 22 C 3.098130 4.146467 4.665059 4.599583 3.857581 23 C 4.748968 5.607956 6.339995 6.639617 6.124037 24 C 4.809389 5.543611 5.970749 6.148806 5.719934 25 C 6.040906 6.588683 6.823507 7.025046 6.759292 26 C 7.158613 7.707370 8.051476 8.348642 8.088129 27 C 8.344260 8.780513 8.990108 9.289423 9.131959 28 C 8.571392 8.888077 8.870676 9.091417 9.043087 29 C 7.672953 7.947769 7.781588 7.900356 7.884178 30 C 6.366453 6.747080 6.681408 6.777153 6.654628 31 C 9.926282 10.165936 10.062975 10.287590 10.314557 32 H 5.547582 6.175101 6.865774 6.523177 5.705494 33 H 5.512957 6.113438 6.001658 4.919264 3.920777 34 H 1.082050 2.112245 3.396711 3.865776 3.430146 35 H 3.310036 2.181119 1.088787 2.160812 3.326641 36 H 3.477879 4.395207 4.393298 3.715550 2.709085 37 H 5.579844 6.384192 7.203205 7.608177 7.135642 38 H 7.262644 7.902393 8.425942 8.776078 8.434435 39 H 9.230048 9.676617 9.957035 10.306605 10.140544 40 H 8.130032 8.300028 7.946891 7.990480 8.072009 41 H 5.773619 6.113631 5.893076 5.864530 5.763481 42 H 4.309151 5.251120 5.278715 4.281633 2.975029 43 H 4.676247 5.872691 6.294018 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721072 3.028389 2.508343 1.400615 27 C 7.279652 5.973841 4.409633 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270227 2.794424 29 C 6.492888 5.521990 4.950445 3.765428 2.422063 30 C 5.133218 4.137155 3.768405 2.486315 1.400062 31 C 8.829853 7.727398 6.620193 5.705426 4.229637 32 H 6.295446 7.319366 9.048547 9.453894 10.879169 33 H 5.003026 6.456226 8.792549 8.603246 9.779535 34 H 2.953480 3.063031 4.299730 4.663292 5.987348 35 H 4.923397 5.325320 6.754628 6.300112 6.963763 36 H 1.085130 2.130258 4.480272 3.914135 4.953279 37 H 4.931803 3.482818 1.080098 2.211372 2.943408 38 H 6.288240 4.840316 2.737436 2.738096 2.162747 39 H 8.220319 6.865121 5.070725 4.653150 3.404464 40 H 6.953964 6.157771 5.889763 4.632822 3.404749 41 H 4.484968 3.744567 4.035309 2.679169 2.147681 42 H 2.758850 4.154231 6.485940 6.219239 7.373021 43 H 3.082913 4.120036 6.095580 6.159886 7.451865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912835 13.227972 13.598338 12.712984 11.340643 33 H 11.050888 12.175509 12.169795 11.034523 9.786414 34 H 6.960542 8.219199 8.620549 7.867075 6.541890 35 H 8.145380 8.963200 8.751184 7.671403 6.704182 36 H 6.255145 7.325407 7.327913 6.258908 4.971234 37 H 2.922556 4.252531 5.282344 5.303573 4.304202 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613461 9.736073 9.783913 8.717550 7.449446 43 H 8.518497 9.747287 10.032392 9.151091 7.833144 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458550 4.166984 0.000000 34 H 10.006952 5.504097 6.080904 0.000000 35 H 9.853042 7.879748 6.995976 4.191210 0.000000 36 H 8.646050 6.865144 4.864169 3.963010 5.178535 37 H 6.621963 9.745321 9.770896 5.004843 7.558302 38 H 4.582937 11.781746 11.257363 6.905181 8.589641 39 H 2.675690 14.045570 13.147784 9.024563 9.917453 40 H 2.676309 13.174793 11.220746 8.448176 7.758498 41 H 4.595884 10.705686 8.914637 6.104833 5.946113 42 H 11.092779 5.195700 2.573313 4.785296 6.272442 43 H 11.397378 4.810915 3.530601 4.753899 7.327028 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591466 2.279716 0.000000 39 H 8.314140 4.705904 2.453792 0.000000 40 H 6.590752 6.321165 4.956572 4.303199 0.000000 41 H 4.194857 4.776300 4.296273 4.955355 2.475330 42 H 2.491766 7.491308 8.824391 10.690173 8.997813 43 H 3.227701 6.971430 8.519119 10.597556 9.609845 41 42 43 41 H 0.000000 42 H 6.657803 0.000000 43 H 7.235695 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258680 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799619428 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458137473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000005 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2630 2502. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2584 945. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001321 -0.000000321 -0.000000127 2 9 -0.000000150 -0.000001648 0.000000055 3 9 -0.000001147 0.000001150 0.000000246 4 8 0.000001050 0.000000594 -0.000000186 5 1 0.000001209 0.000000798 -0.000000055 6 7 -0.000000146 0.000002082 0.000000048 7 7 0.000000905 0.000001160 -0.000000035 8 7 0.000000335 0.000001716 0.000000098 9 7 0.000000005 -0.000000085 0.000000066 10 7 -0.000001045 -0.000001910 0.000000133 11 6 0.000000833 0.000001917 -0.000000070 12 6 -0.000000315 0.000002081 -0.000000408 13 6 0.000000349 0.000001723 -0.000000072 14 6 0.000000466 0.000000611 0.000000037 15 6 -0.000000293 0.000000589 -0.000000115 16 6 0.000000018 -0.000000561 0.000000111 17 6 -0.000000693 -0.000000830 0.000000052 18 6 -0.000001261 -0.000001131 0.000000046 19 6 -0.000001256 0.000000060 0.000000114 20 6 -0.000001249 0.000000303 0.000000083 21 6 0.000000072 0.000000572 -0.000000030 22 6 0.000000356 0.000000009 0.000000044 23 6 0.000001195 -0.000000694 -0.000000115 24 6 0.000000549 -0.000000593 -0.000000094 25 6 0.000000191 -0.000000886 -0.000000026 26 6 0.000000671 -0.000001259 -0.000000053 27 6 0.000000323 -0.000001543 0.000000010 28 6 -0.000000451 -0.000001409 0.000000060 29 6 -0.000000880 -0.000001038 0.000000069 30 6 -0.000000578 -0.000000794 0.000000058 31 6 -0.000000650 -0.000001798 0.000000031 32 1 0.000001015 0.000001468 -0.000000043 33 1 -0.000000756 0.000002387 0.000000084 34 1 0.000000592 -0.000000650 0.000000013 35 1 -0.000001694 -0.000001312 0.000000044 36 1 -0.000000407 0.000000920 0.000000024 37 1 0.000001658 -0.000001026 -0.000000169 38 1 0.000001255 -0.000001262 -0.000000095 39 1 0.000000713 -0.000001773 -0.000000062 40 1 -0.000001492 -0.000001032 0.000000138 41 1 -0.000000944 -0.000000537 0.000000107 42 1 -0.000000310 0.000001936 0.000000025 43 1 0.000000638 0.000002017 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000608 RMS 0.000000095 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 76 DE= 8.19D-12 DEPred=-1.49D-11 R=-5.50D-01 Trust test=-5.50D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00177 0.00332 0.00768 0.01075 Eigenvalues --- 0.01179 0.01476 0.01542 0.01595 0.01800 Eigenvalues --- 0.01863 0.01893 0.01946 0.02051 0.02082 Eigenvalues --- 0.02093 0.02106 0.02151 0.02160 0.02190 Eigenvalues --- 0.02205 0.02212 0.02223 0.02287 0.02375 Eigenvalues --- 0.02444 0.02476 0.02553 0.02578 0.02708 Eigenvalues --- 0.02788 0.03518 0.04351 0.05362 0.05687 Eigenvalues --- 0.05840 0.06219 0.06671 0.07218 0.07640 Eigenvalues --- 0.08039 0.08328 0.09007 0.10150 0.12246 Eigenvalues --- 0.13013 0.14212 0.15630 0.15885 0.15959 Eigenvalues --- 0.15984 0.16002 0.16009 0.16043 0.16093 Eigenvalues --- 0.16629 0.17677 0.18379 0.19559 0.21180 Eigenvalues --- 0.21948 0.22338 0.22765 0.22956 0.23823 Eigenvalues --- 0.24040 0.24239 0.24432 0.24927 0.24999 Eigenvalues --- 0.25038 0.25342 0.25972 0.26890 0.27406 Eigenvalues --- 0.28689 0.29580 0.30534 0.30795 0.31825 Eigenvalues --- 0.32378 0.33165 0.34358 0.34801 0.34983 Eigenvalues --- 0.35057 0.35191 0.35228 0.35338 0.35401 Eigenvalues --- 0.35430 0.35458 0.35591 0.35738 0.35759 Eigenvalues --- 0.35982 0.36010 0.36319 0.40279 0.41124 Eigenvalues --- 0.42086 0.42556 0.43983 0.45816 0.46218 Eigenvalues --- 0.46654 0.47854 0.48522 0.48773 0.49946 Eigenvalues --- 0.50268 0.51224 0.52272 0.53091 0.53753 Eigenvalues --- 0.54768 0.56779 0.57695 0.58120 0.63134 Eigenvalues --- 0.65384 0.66949 1.28234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.51785056D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.21882 0.38607 0.39510 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59877 0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77255 0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00162 D109 0.00090 0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.484550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727221 5.241083 7.313617 2 9 0 -1.081358 8.017161 3.886915 3 9 0 3.942459 9.708326 4.066151 4 8 0 3.113863 5.632729 4.849604 5 1 0 3.282121 5.418398 3.910313 6 7 0 5.206242 7.486942 0.927396 7 7 0 4.349410 6.049169 2.434140 8 7 0 4.957286 7.084199 3.061984 9 7 0 2.067189 7.504669 8.473889 10 7 0 -0.540602 9.411111 15.373810 11 6 0 4.522816 6.339685 1.157278 12 6 0 5.457086 7.928633 2.149181 13 6 0 4.960866 7.154014 4.513242 14 6 0 3.562653 6.916476 5.053996 15 6 0 2.450281 8.030526 4.955652 16 6 0 1.092427 7.559625 4.617346 17 6 0 0.153118 8.435568 4.211309 18 6 0 0.395694 9.854145 4.353591 19 6 0 1.685407 10.264660 4.333180 20 6 0 2.693479 9.394607 4.472774 21 6 0 3.119552 7.537860 6.307041 22 6 0 2.338268 6.871691 7.369263 23 6 0 1.066930 5.465426 8.879552 24 6 0 1.346010 6.720199 9.346120 25 6 0 0.942467 7.281829 10.650001 26 6 0 0.409330 6.470503 11.659574 27 6 0 0.024157 7.012979 12.874870 28 6 0 0.174519 8.386492 13.099241 29 6 0 0.712673 9.206921 12.101760 30 6 0 1.092236 8.653154 10.889184 31 6 0 -0.220880 8.953120 14.357188 32 1 0 4.143335 5.700719 0.373290 33 1 0 5.982900 8.833413 2.414363 34 1 0 0.856107 6.508083 4.713491 35 1 0 -0.443167 10.491892 4.627542 36 1 0 3.765459 8.310110 6.711939 37 1 0 0.508868 4.673436 9.356971 38 1 0 0.301220 5.402495 11.506962 39 1 0 -0.386335 6.377568 13.651162 40 1 0 0.829782 10.270158 12.277730 41 1 0 1.509356 9.282309 10.112183 42 1 0 5.360758 8.120030 4.807263 43 1 0 5.603796 6.363885 4.908942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228480 0.000000 3 F 5.950595 5.303857 0.000000 4 O 2.854387 4.920585 4.232123 0.000000 5 H 3.745882 5.078785 4.343250 0.978016 0.000000 6 N 7.611261 6.969490 4.047651 4.816624 4.108395 7 N 5.598051 5.956239 4.027220 2.744898 1.927710 8 N 5.648608 6.165723 2.987352 2.949670 2.510126 9 N 2.566248 5.587158 5.272656 4.211310 5.162830 10 N 9.354082 11.583794 12.167552 11.763936 12.726615 11 C 6.850021 6.455354 4.488441 4.014748 3.157102 12 C 6.914204 6.766003 3.022611 4.249017 3.759433 13 C 4.685922 6.135615 2.785956 2.416375 2.488790 14 C 3.358815 4.913290 2.985719 1.375207 1.905505 15 C 3.723413 3.689830 2.415124 2.490184 2.933923 16 C 3.612267 2.338420 3.611567 2.802334 3.143168 17 C 4.723012 1.343215 4.000011 4.126662 4.357129 18 C 5.640484 2.402911 3.561379 5.045277 5.310726 19 C 5.841325 3.592408 2.339892 4.874624 5.120017 20 C 5.124042 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871795 3.226405 2.398683 3.203570 22 C 1.742228 5.013251 4.640095 2.912947 3.868754 23 C 1.714196 6.004408 7.031337 4.523098 5.440829 24 C 2.542474 6.113686 6.599131 4.952429 5.915337 25 C 3.988977 7.097599 7.631181 6.409297 7.373584 26 C 4.704854 8.064027 8.979230 7.375097 8.331320 27 C 6.080096 9.111195 10.010570 8.709550 9.670589 28 C 6.765939 9.304869 9.876302 9.180385 10.144120 29 C 6.299483 8.492217 8.674903 8.434117 9.383750 30 C 4.982983 7.359401 7.469334 7.048864 7.997743 31 C 8.196719 10.547183 11.126957 10.608471 11.571624 32 H 7.363220 6.708865 5.453301 4.593672 3.651291 33 H 7.417434 7.262122 2.767178 4.940258 4.603738 34 H 3.020725 2.591199 4.492903 2.425332 2.778138 35 H 6.284630 2.660848 4.490306 6.026047 6.335024 36 H 3.733009 5.617669 2.997755 3.325844 4.055210 37 H 2.445793 6.605364 8.070468 5.293639 6.157271 38 H 4.432119 8.173930 9.336192 7.230795 8.160582 39 H 6.776666 9.925314 11.031993 9.501243 10.452834 40 H 7.123160 8.895743 8.799684 9.049853 9.978337 41 H 4.920462 6.860493 6.531155 6.602168 7.519023 42 H 5.269985 6.508339 2.254663 3.352163 3.524780 43 H 4.697976 6.961978 3.828266 2.595742 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173342 6.618578 6.149648 0.000000 10 N 15.666126 14.235516 13.682921 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400702 12 C 1.323167 2.200120 1.340179 7.188399 14.596602 13 C 3.609618 2.432535 1.452941 4.917626 12.381945 14 C 4.478353 2.869643 2.437466 3.778631 11.382375 15 C 4.910973 3.726994 3.281248 3.577888 10.926546 16 C 5.526707 4.201881 4.193127 3.978204 11.036136 17 C 6.100659 5.144132 5.121247 4.764434 11.226502 18 C 6.362691 5.813261 5.490808 5.028995 11.068792 19 C 5.631285 5.336068 4.736714 4.990870 11.295095 20 C 4.745826 4.253244 3.528900 4.469119 11.370670 21 C 5.770394 4.327599 3.756789 2.409108 9.955505 22 C 7.078239 5.392279 5.045500 1.301669 8.877460 23 C 9.190061 7.256636 7.183272 2.307292 7.767108 24 C 9.293234 7.566119 7.257008 1.377055 6.865373 25 C 10.618422 8.979258 8.586956 2.459699 5.389592 26 C 11.799286 10.040437 9.745720 3.737189 4.831676 27 C 13.031530 11.342203 10.983330 4.876922 3.509229 28 C 13.201562 11.689190 11.194523 5.074810 2.595169 29 C 12.166219 10.800931 10.209810 4.230109 3.509801 30 C 10.840771 9.427496 8.869345 2.846613 4.832445 31 C 14.558937 13.095020 12.565345 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146884 33 H 2.151106 3.228110 2.128626 7.335953 14.520230 34 H 5.849475 4.196333 4.458593 4.074371 11.136461 35 H 7.391660 6.893300 6.574818 5.479031 10.800919 36 H 6.017840 4.873645 4.030568 2.576300 9.735623 37 H 10.051810 8.035422 8.076327 3.350236 7.729767 38 H 11.846155 9.956010 9.789010 4.091126 5.632954 39 H 13.942807 12.180177 11.882100 5.839032 3.491947 40 H 12.479174 11.273898 10.588512 4.862953 3.493082 41 H 10.062337 8.801786 8.150166 2.480966 5.648330 42 H 3.934214 3.308021 2.069235 4.966932 12.171477 43 H 4.155961 2.792341 2.085205 5.149546 12.512101 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612656 1.517840 0.000000 15 C 4.645642 4.114309 2.695744 1.577388 0.000000 16 C 5.022737 5.027748 3.891038 2.589657 1.476471 17 C 5.728358 5.713268 4.984775 3.826577 2.448481 18 C 6.292931 5.846769 5.306316 4.376083 2.812364 19 C 5.791603 4.944940 4.520748 3.905633 2.442101 20 C 4.865340 3.896881 3.187935 2.689687 1.467322 21 C 5.470359 4.785872 2.599132 1.467167 1.586473 22 C 6.606364 6.171986 3.887748 2.619463 2.679732 23 C 8.505351 8.404687 6.089231 4.792605 4.887780 24 C 8.791701 8.375989 6.050792 4.834704 4.713023 25 C 10.189127 9.646972 7.336462 6.189841 5.937984 26 C 11.279897 10.865245 8.500219 7.333212 7.179256 27 C 12.569535 12.058007 9.711220 8.584657 8.344788 28 C 12.872746 12.166305 9.906942 8.852478 8.463088 29 C 11.938170 11.099428 8.935724 7.939742 7.447821 30 C 10.575018 9.796147 7.606994 6.570269 6.118722 31 C 14.267807 13.502752 11.269008 10.247557 9.817085 32 H 1.080241 3.137408 4.463141 4.870756 5.412252 33 H 3.151316 1.079551 2.875800 4.062008 4.425175 34 H 5.110750 5.455516 4.160093 2.758282 2.217626 35 H 7.344695 6.893878 6.352799 5.386284 3.812875 36 H 5.942257 4.881177 2.756778 2.175344 2.211878 37 H 9.280255 9.329170 7.031022 5.733449 5.866068 38 H 11.216780 10.978725 8.584418 7.387141 7.378664 39 H 13.423798 12.994112 10.615885 9.476086 9.294653 40 H 12.359270 11.379024 9.330781 8.420101 7.826544 41 H 9.895974 8.990351 6.913082 5.949660 5.389074 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175884 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741351 4.074377 3.659007 2.644538 22 C 3.098132 4.146476 4.665073 4.599594 3.857581 23 C 4.748970 5.607967 6.340011 6.639628 6.124037 24 C 4.809391 5.543624 5.970768 6.148818 5.719933 25 C 6.040909 6.588697 6.823529 7.025060 6.759290 26 C 7.158616 7.707384 8.051497 8.348655 8.088128 27 C 8.344262 8.780528 8.990131 9.289437 9.131957 28 C 8.571395 8.888093 8.870701 9.091431 9.043086 29 C 7.672955 7.947785 7.781613 7.900370 7.884177 30 C 6.366456 6.747096 6.681432 6.777167 6.654627 31 C 9.926285 10.165953 10.063000 10.287604 10.314555 32 H 5.547575 6.175081 6.865753 6.523167 5.705494 33 H 5.512930 6.113400 6.001614 4.919225 3.920750 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395213 4.393309 3.715558 2.709084 37 H 5.579846 6.384202 7.203220 7.608187 7.135641 38 H 7.262646 7.902406 8.425962 8.776091 8.434434 39 H 9.230051 9.676632 9.957058 10.306619 10.140543 40 H 8.130034 8.300045 7.946917 7.990494 8.072007 41 H 5.773622 6.113646 5.893100 5.864544 5.763480 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872687 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028388 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209108 4.270227 2.794424 29 C 6.492888 5.521990 4.950445 3.765428 2.422063 30 C 5.133218 4.137155 3.768405 2.486315 1.400062 31 C 8.829853 7.727398 6.620193 5.705426 4.229637 32 H 6.295445 7.319364 9.048543 9.453891 10.879166 33 H 5.003015 6.456217 8.792541 8.603236 9.779525 34 H 2.953477 3.063027 4.299726 4.663287 5.987344 35 H 4.923412 5.325342 6.754653 6.300143 6.963799 36 H 1.085130 2.130258 4.480272 3.914136 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288240 4.840315 2.737436 2.738096 2.162747 39 H 8.220319 6.865120 5.070725 4.653150 3.404464 40 H 6.953965 6.157772 5.889763 4.632822 3.404749 41 H 4.484968 3.744567 4.035309 2.679169 2.147681 42 H 2.758852 4.154233 6.485941 6.219241 7.373023 43 H 3.082915 4.120039 6.095583 6.159890 7.451870 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912832 13.227968 13.598335 12.712981 11.340640 33 H 11.050880 12.175500 12.169784 11.034512 9.786403 34 H 6.960537 8.219194 8.620544 7.867071 6.541886 35 H 8.145415 8.963238 8.751224 7.671443 6.704221 36 H 6.255145 7.325408 7.327913 6.258909 4.971235 37 H 2.922556 4.252531 5.282344 5.303573 4.304202 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736075 9.783915 8.717552 7.449448 43 H 8.518502 9.747292 10.032397 9.151096 7.833149 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006947 5.504094 6.080885 0.000000 35 H 9.853083 7.879721 6.995931 4.191210 0.000000 36 H 8.646051 6.865143 4.864160 3.963007 5.178553 37 H 6.621963 9.745317 9.770888 5.004839 7.558327 38 H 4.582937 11.781742 11.257355 6.905177 8.589674 39 H 2.675690 14.045567 13.147775 9.024559 9.917490 40 H 2.676309 13.174791 11.220734 8.448172 7.758540 41 H 4.595884 10.705684 8.914625 6.104829 5.946152 42 H 11.092782 5.195700 2.573314 4.785296 6.272446 43 H 11.397383 4.810912 3.530611 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591466 2.279716 0.000000 39 H 8.314141 4.705904 2.453792 0.000000 40 H 6.590752 6.321165 4.956572 4.303199 0.000000 41 H 4.194858 4.776300 4.296273 4.955355 2.475330 42 H 2.491767 7.491309 8.824392 10.690174 8.997815 43 H 3.227704 6.971433 8.519123 10.597560 9.609850 41 42 43 41 H 0.000000 42 H 6.657806 0.000000 43 H 7.235700 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801191612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459709602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000001 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1761 1281. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1989 744. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001340 -0.000000229 -0.000000116 2 9 -0.000000290 -0.000001651 0.000000042 3 9 -0.000001258 0.000001123 0.000000040 4 8 0.000001096 0.000000634 -0.000000106 5 1 0.000001189 0.000000774 -0.000000125 6 7 0.000000177 0.000001992 -0.000000127 7 7 0.000000751 0.000001671 -0.000000045 8 7 0.000000220 0.000001726 -0.000000115 9 7 0.000000072 -0.000000117 -0.000000034 10 7 -0.000000980 -0.000001961 0.000000102 11 6 0.000000626 0.000001526 -0.000000033 12 6 -0.000000183 0.000002036 0.000000183 13 6 0.000000211 0.000001686 -0.000000065 14 6 0.000000371 0.000000996 -0.000000051 15 6 -0.000000227 0.000000163 0.000000047 16 6 0.000000010 -0.000000435 -0.000000053 17 6 -0.000000423 -0.000001094 0.000000068 18 6 -0.000001323 -0.000000745 0.000000153 19 6 -0.000001533 -0.000000178 0.000000166 20 6 -0.000000919 0.000000421 0.000000084 21 6 -0.000000028 0.000000579 -0.000000008 22 6 0.000000432 0.000000066 -0.000000071 23 6 0.000001186 -0.000000734 -0.000000101 24 6 0.000000481 -0.000000611 -0.000000010 25 6 0.000000190 -0.000000875 -0.000000005 26 6 0.000000640 -0.000001234 -0.000000040 27 6 0.000000347 -0.000001531 -0.000000028 28 6 -0.000000416 -0.000001438 0.000000038 29 6 -0.000000876 -0.000001076 0.000000077 30 6 -0.000000576 -0.000000792 0.000000066 31 6 -0.000000743 -0.000001709 0.000000103 32 1 0.000001022 0.000001453 -0.000000128 33 1 -0.000000686 0.000002354 0.000000031 34 1 0.000000599 -0.000000600 -0.000000072 35 1 -0.000001624 -0.000001354 0.000000229 36 1 -0.000000416 0.000000895 0.000000032 37 1 0.000001642 -0.000001057 -0.000000141 38 1 0.000001242 -0.000001280 -0.000000107 39 1 0.000000707 -0.000001777 -0.000000052 40 1 -0.000001480 -0.000001026 0.000000146 41 1 -0.000000936 -0.000000533 0.000000093 42 1 -0.000000310 0.000001888 0.000000015 43 1 0.000000675 0.000002050 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000054 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 77 DE= 3.09D-11 DEPred=-3.48D-11 R=-8.87D-01 Trust test=-8.87D-01 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00254 0.00281 0.00875 0.01065 Eigenvalues --- 0.01177 0.01452 0.01558 0.01588 0.01799 Eigenvalues --- 0.01862 0.01897 0.02003 0.02067 0.02084 Eigenvalues --- 0.02102 0.02110 0.02151 0.02160 0.02190 Eigenvalues --- 0.02205 0.02212 0.02220 0.02291 0.02377 Eigenvalues --- 0.02416 0.02450 0.02556 0.02593 0.02710 Eigenvalues --- 0.02735 0.03548 0.04554 0.05309 0.05632 Eigenvalues --- 0.05835 0.06192 0.06645 0.07225 0.07648 Eigenvalues --- 0.08056 0.08281 0.09027 0.10264 0.12316 Eigenvalues --- 0.13056 0.14167 0.15690 0.15882 0.15961 Eigenvalues --- 0.15993 0.16002 0.16009 0.16043 0.16102 Eigenvalues --- 0.16565 0.17676 0.18381 0.19342 0.21173 Eigenvalues --- 0.21965 0.22234 0.22852 0.22969 0.23878 Eigenvalues --- 0.24034 0.24256 0.24536 0.24900 0.24993 Eigenvalues --- 0.25025 0.25488 0.25968 0.26736 0.27423 Eigenvalues --- 0.28437 0.29929 0.30412 0.30746 0.31672 Eigenvalues --- 0.32392 0.33201 0.34390 0.34801 0.34984 Eigenvalues --- 0.35050 0.35193 0.35227 0.35346 0.35409 Eigenvalues --- 0.35433 0.35468 0.35623 0.35750 0.35769 Eigenvalues --- 0.35981 0.36015 0.36358 0.40290 0.40540 Eigenvalues --- 0.42080 0.42554 0.43991 0.45821 0.46519 Eigenvalues --- 0.46653 0.47830 0.48566 0.48931 0.50006 Eigenvalues --- 0.50568 0.51245 0.52075 0.53036 0.53772 Eigenvalues --- 0.54617 0.56774 0.57687 0.58193 0.63093 Eigenvalues --- 0.65259 0.66639 1.28310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-6.09804509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66840 0.33160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 -0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 0.00000 2.73289 R29 2.55798 0.00000 -0.00000 0.00000 -0.00000 2.55798 R30 2.05751 0.00000 -0.00000 0.00000 -0.00000 2.05751 R31 2.53018 0.00000 -0.00000 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0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 -0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 -0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.614951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727242 5.241075 7.313624 2 9 0 -1.081360 8.017177 3.886949 3 9 0 3.942464 9.708319 4.066142 4 8 0 3.113861 5.632726 4.849600 5 1 0 3.282109 5.418399 3.910306 6 7 0 5.206243 7.486940 0.927389 7 7 0 4.349386 6.049179 2.434129 8 7 0 4.957281 7.084196 3.061976 9 7 0 2.067197 7.504666 8.473889 10 7 0 -0.540637 9.411119 15.373791 11 6 0 4.522796 6.339695 1.157268 12 6 0 5.457096 7.928623 2.149175 13 6 0 4.960867 7.154006 4.513234 14 6 0 3.562656 6.916471 5.053993 15 6 0 2.450287 8.030525 4.955657 16 6 0 1.092429 7.559630 4.617361 17 6 0 0.153120 8.435578 4.211335 18 6 0 0.395703 9.854154 4.353618 19 6 0 1.685418 10.264662 4.333196 20 6 0 2.693488 9.394606 4.472779 21 6 0 3.119563 7.537855 6.307042 22 6 0 2.338280 6.871686 7.369266 23 6 0 1.066948 5.465418 8.879558 24 6 0 1.346021 6.720195 9.346121 25 6 0 0.942470 7.281828 10.649998 26 6 0 0.409347 6.470500 11.659577 27 6 0 0.024165 7.012979 12.874869 28 6 0 0.174503 8.386496 13.099231 29 6 0 0.712643 9.206926 12.101743 30 6 0 1.092216 8.653157 10.889172 31 6 0 -0.220906 8.953127 14.357173 32 1 0 4.143303 5.700738 0.373278 33 1 0 5.982927 8.833394 2.414359 34 1 0 0.856105 6.508088 4.713505 35 1 0 -0.443152 10.491904 4.627581 36 1 0 3.765475 8.310101 6.711939 37 1 0 0.508888 4.673427 9.356979 38 1 0 0.301256 5.402489 11.506974 39 1 0 -0.386317 6.377567 13.651167 40 1 0 0.829734 10.270167 12.277705 41 1 0 1.509325 9.282314 10.112166 42 1 0 5.360765 8.120019 4.807256 43 1 0 5.603795 6.363873 4.908929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228488 0.000000 3 F 5.950599 5.303855 0.000000 4 O 2.854385 4.920587 4.232121 0.000000 5 H 3.745881 5.078784 4.343244 0.978016 0.000000 6 N 7.611265 6.969513 4.047646 4.816629 4.108400 7 N 5.598048 5.956233 4.027202 2.744896 1.927709 8 N 5.648607 6.165729 2.987345 2.949671 2.510128 9 N 2.566248 5.587137 5.272661 4.211310 5.162829 10 N 9.354081 11.583738 12.167557 11.763936 12.726613 11 C 6.850023 6.455360 4.488425 4.014750 3.157105 12 C 6.914207 6.766026 3.022613 4.249022 3.759438 13 C 4.685917 6.135618 2.785956 2.416375 2.488791 14 C 3.358814 4.913291 2.985719 1.375207 1.905504 15 C 3.723417 3.689830 2.415124 2.490184 2.933920 16 C 3.612274 2.338420 3.611566 2.802334 3.143166 17 C 4.723019 1.343215 4.000010 4.126663 4.357127 18 C 5.640490 2.402911 3.561379 5.045278 5.310723 19 C 5.841330 3.592407 2.339892 4.874623 5.120012 20 C 5.124047 4.060786 1.350448 3.804004 4.058702 21 C 2.868269 4.871792 3.226409 2.398684 3.203569 22 C 1.742228 5.013244 4.640099 2.912947 3.868753 23 C 1.714196 6.004402 7.031342 4.523096 5.440828 24 C 2.542474 6.113665 6.599136 4.952429 5.915335 25 C 3.988977 7.097567 7.631186 6.409297 7.373583 26 C 4.704853 8.064004 8.979235 7.375097 8.331319 27 C 6.080096 9.111164 10.010575 8.709550 9.670588 28 C 6.765938 9.304822 9.876307 9.180385 10.144118 29 C 6.299482 8.492160 8.674908 8.434117 9.383748 30 C 4.982982 7.359350 7.469339 7.048863 7.997740 31 C 8.196719 10.547131 11.126962 10.608472 11.571622 32 H 7.363223 6.708866 5.453282 4.593674 3.651293 33 H 7.417439 7.262154 2.767195 4.940264 4.603744 34 H 3.020732 2.591200 4.492902 2.425333 2.778137 35 H 6.284636 2.660849 4.490306 6.026047 6.335021 36 H 3.733007 5.617667 2.997763 3.325845 4.055210 37 H 2.445794 6.605359 8.070473 5.293637 6.157270 38 H 4.432119 8.173922 9.336196 7.230794 8.160582 39 H 6.776666 9.925289 11.031997 9.501243 10.452833 40 H 7.123159 8.895675 8.799689 9.049853 9.978334 41 H 4.920461 6.860433 6.531160 6.602168 7.519019 42 H 5.269980 6.508342 2.254667 3.352163 3.524781 43 H 4.697968 6.961980 3.828268 2.595741 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173346 6.618574 6.149649 0.000000 10 N 15.666130 14.235512 13.682926 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805131 15.400699 12 C 1.323168 2.200120 1.340179 7.188405 14.596611 13 C 3.609618 2.432535 1.452941 4.917629 12.381954 14 C 4.478357 2.869639 2.437466 3.778632 11.382377 15 C 4.910980 3.726984 3.281247 3.577882 10.926536 16 C 5.526721 4.201873 4.193130 3.978191 11.036109 17 C 6.100678 5.144124 5.121252 4.764416 11.226460 18 C 6.362708 5.813251 5.490810 5.028978 11.068750 19 C 5.631295 5.336055 4.736714 4.990859 11.295069 20 C 4.745832 4.253231 3.528897 4.469116 11.370660 21 C 5.770398 4.327595 3.756789 2.409108 9.955507 22 C 7.078243 5.392276 5.045500 1.301669 8.877461 23 C 9.190066 7.256633 7.183271 2.307292 7.767107 24 C 9.293238 7.566115 7.257009 1.377055 6.865373 25 C 10.618426 8.979254 8.586958 2.459699 5.389592 26 C 11.799290 10.040434 9.745721 3.737188 4.831676 27 C 13.031533 11.342200 10.983332 4.876922 3.509229 28 C 13.201566 11.689187 11.194527 5.074810 2.595169 29 C 12.166223 10.800927 10.209815 4.230110 3.509801 30 C 10.840775 9.427492 8.869349 2.846614 4.832445 31 C 14.558941 13.095017 12.565349 6.476611 1.159956 32 H 2.151139 2.100236 3.131391 8.554781 16.146876 33 H 2.151106 3.228110 2.128626 7.335963 14.520245 34 H 5.849490 4.196328 4.458597 4.074358 11.136434 35 H 7.391678 6.893291 6.574821 5.479008 10.800863 36 H 6.017842 4.873641 4.030567 2.576304 9.735631 37 H 10.051815 8.035419 8.076327 3.350236 7.729764 38 H 11.846158 9.956007 9.789009 4.091125 5.632954 39 H 13.942811 12.180175 11.882101 5.839032 3.491946 40 H 12.479177 11.273894 10.588518 4.862955 3.493083 41 H 10.062341 8.801781 8.150171 2.480968 5.648330 42 H 3.934214 3.308020 2.069235 4.966935 12.171489 43 H 4.155958 2.792348 2.085205 5.149551 12.512118 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481023 2.536740 0.000000 14 C 4.054505 3.612661 1.517839 0.000000 15 C 4.645639 4.114320 2.695744 1.577387 0.000000 16 C 5.022739 5.027765 3.891039 2.589657 1.476471 17 C 5.728361 5.713289 4.984777 3.826578 2.448482 18 C 6.292931 5.846789 5.306317 4.376082 2.812364 19 C 5.791598 4.944956 4.520748 3.905631 2.442100 20 C 4.865332 3.896892 3.187935 2.689686 1.467322 21 C 5.470359 4.785877 2.599132 1.467167 1.586473 22 C 6.606364 6.171991 3.887747 2.619463 2.679731 23 C 8.505352 8.404691 6.089229 4.792604 4.887780 24 C 8.791701 8.375994 6.050794 4.834704 4.713019 25 C 10.189126 9.646978 7.336465 6.189841 5.937978 26 C 11.279897 10.865249 8.500220 7.333212 7.179252 27 C 12.569534 12.058012 9.711223 8.584657 8.344782 28 C 12.872743 12.166312 9.906949 8.852480 8.463078 29 C 11.938166 11.099437 8.935734 7.939744 7.447809 30 C 10.575015 9.796156 7.607003 6.570271 6.118711 31 C 14.267804 13.502760 11.269017 10.247559 9.817075 32 H 1.080241 3.137409 4.463142 4.870755 5.412246 33 H 3.151316 1.079551 2.875800 4.062015 4.425193 34 H 5.110754 5.455531 4.160094 2.758283 2.217626 35 H 7.344695 6.893898 6.352799 5.386283 3.812874 36 H 5.942256 4.881180 2.756777 2.175344 2.211878 37 H 9.280256 9.329174 7.031020 5.733448 5.866069 38 H 11.216781 10.978727 8.584415 7.387140 7.378663 39 H 13.423798 12.994117 10.615887 9.476086 9.294648 40 H 12.359265 11.379035 9.330795 8.420104 7.826530 41 H 9.895969 8.990361 6.913094 5.949663 5.389060 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904369 3.175878 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439556 2.727922 2.346316 1.338913 0.000000 21 C 2.639086 3.741348 4.074374 3.659006 2.644539 22 C 3.098128 4.146470 4.665067 4.599591 3.857581 23 C 4.748968 5.607962 6.340007 6.639627 6.124038 24 C 4.809380 5.543608 5.970753 6.148809 5.719931 25 C 6.040892 6.588672 6.823505 7.025045 6.759285 26 C 7.158605 7.707367 8.051481 8.348646 8.088125 27 C 8.344247 8.780504 8.990107 9.289423 9.131953 28 C 8.571372 8.888057 8.870664 9.091409 9.043077 29 C 7.672926 7.947741 7.781567 7.900342 7.884165 30 C 6.366429 6.747055 6.681391 6.777142 6.654616 31 C 9.926259 10.165913 10.062960 10.287580 10.314545 32 H 5.547572 6.175079 6.865747 6.523156 5.705482 33 H 5.512954 6.113430 6.001645 4.919253 3.920772 34 H 1.082050 2.112245 3.396711 3.865778 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477878 4.395210 4.393306 3.715557 2.709085 37 H 5.579844 6.384199 7.203218 7.608188 7.135644 38 H 7.262643 7.902400 8.425956 8.776088 8.434434 39 H 9.230039 9.676613 9.957039 10.306608 10.140539 40 H 8.130000 8.299991 7.946861 7.990459 8.071993 41 H 5.773589 6.113596 5.893049 5.864512 5.763466 42 H 4.309152 5.251121 5.278716 4.281636 2.975031 43 H 4.676246 5.872688 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451671 6.309444 5.209107 4.270227 2.794424 29 C 6.492890 5.521991 4.950443 3.765428 2.422063 30 C 5.133220 4.137155 3.768404 2.486315 1.400062 31 C 8.829855 7.727398 6.620192 5.705426 4.229637 32 H 6.295443 7.319363 9.048543 9.453888 10.879162 33 H 5.003024 6.456225 8.792548 8.603245 9.779535 34 H 2.953476 3.063023 4.299722 4.663275 5.987327 35 H 4.923407 5.325334 6.754648 6.300123 6.963767 36 H 1.085130 2.130258 4.480272 3.914138 4.953283 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288238 4.840314 2.737437 2.738095 2.162747 39 H 8.220318 6.865120 5.070725 4.653150 3.404464 40 H 6.953968 6.157773 5.889761 4.632822 3.404749 41 H 4.484971 3.744569 4.035308 2.679169 2.147681 42 H 2.758851 4.154232 6.485939 6.219243 7.373027 43 H 3.082915 4.120039 6.095580 6.159894 7.451877 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912830 13.227965 13.598329 12.712973 11.340632 33 H 11.050887 12.175509 12.169798 11.034528 9.786418 34 H 6.960526 8.219179 8.620521 7.867043 6.541859 35 H 8.145393 8.963207 8.751177 7.671384 6.704168 36 H 6.255146 7.325410 7.327920 6.258919 4.971245 37 H 2.922557 4.252530 5.282342 5.303570 4.304200 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736078 9.783924 8.717565 7.449459 43 H 8.518505 9.747298 10.032411 9.151115 7.833165 31 32 33 34 35 31 C 0.000000 32 H 15.005788 0.000000 33 H 13.458554 4.166984 0.000000 34 H 10.006922 5.504095 6.080906 0.000000 35 H 9.853030 7.879717 6.995963 4.191210 0.000000 36 H 8.646058 6.865140 4.864167 3.963006 5.178547 37 H 6.621961 9.745318 9.770894 5.004836 7.558323 38 H 4.582937 11.781743 11.257359 6.905174 8.589665 39 H 2.675690 14.045565 13.147783 9.024547 9.917465 40 H 2.676309 13.174779 11.220753 8.448139 7.758467 41 H 4.595884 10.705674 8.914643 6.104798 5.946087 42 H 11.092792 5.195700 2.573314 4.785297 6.272445 43 H 11.397399 4.810916 3.530602 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591463 2.279720 0.000000 39 H 8.314142 4.705905 2.453792 0.000000 40 H 6.590765 6.321162 4.956572 4.303199 0.000000 41 H 4.194872 4.776297 4.296273 4.955355 2.475330 42 H 2.491766 7.491307 8.824388 10.690175 8.997832 43 H 3.227704 6.971430 8.519119 10.597564 9.609873 41 42 43 41 H 0.000000 42 H 6.657821 0.000000 43 H 7.235721 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258688 0.0643702 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8805972171 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8464490046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000008 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3268 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001284 -0.000000355 -0.000000160 2 9 -0.000000214 -0.000001654 0.000000044 3 9 -0.000001095 0.000001177 0.000000122 4 8 0.000001097 0.000000588 -0.000000110 5 1 0.000001182 0.000000789 -0.000000108 6 7 -0.000000080 0.000002018 0.000000134 7 7 0.000000797 0.000001097 -0.000000042 8 7 0.000000359 0.000001798 0.000000131 9 7 0.000000060 -0.000000163 0.000000081 10 7 -0.000000969 -0.000001916 0.000000181 11 6 0.000000964 0.000001940 -0.000000137 12 6 -0.000000342 0.000002112 -0.000000533 13 6 0.000000216 0.000001704 0.000000017 14 6 0.000000397 0.000000816 -0.000000002 15 6 -0.000000350 0.000000246 0.000000049 16 6 -0.000000040 -0.000000498 -0.000000004 17 6 -0.000000474 -0.000000937 0.000000005 18 6 -0.000001301 -0.000000856 0.000000071 19 6 -0.000001574 -0.000000090 0.000000161 20 6 -0.000001058 0.000000400 0.000000138 21 6 0.000000083 0.000000612 -0.000000051 22 6 0.000000297 0.000000108 0.000000054 23 6 0.000001137 -0.000000706 -0.000000128 24 6 0.000000604 -0.000000504 -0.000000118 25 6 0.000000161 -0.000000904 -0.000000039 26 6 0.000000593 -0.000001245 -0.000000051 27 6 0.000000302 -0.000001490 -0.000000006 28 6 -0.000000418 -0.000001367 0.000000111 29 6 -0.000000847 -0.000001097 0.000000142 30 6 -0.000000549 -0.000000783 0.000000075 31 6 -0.000000699 -0.000001834 -0.000000086 32 1 0.000001066 0.000001437 -0.000000021 33 1 -0.000000762 0.000002360 0.000000087 34 1 0.000000615 -0.000000620 -0.000000051 35 1 -0.000001619 -0.000001372 0.000000143 36 1 -0.000000394 0.000000906 0.000000039 37 1 0.000001651 -0.000001044 -0.000000158 38 1 0.000001201 -0.000001257 -0.000000117 39 1 0.000000683 -0.000001769 -0.000000076 40 1 -0.000001422 -0.000001052 0.000000159 41 1 -0.000000901 -0.000000550 0.000000109 42 1 -0.000000302 0.000001931 0.000000018 43 1 0.000000659 0.000002022 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000100 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 78 DE= -1.14D-11 DEPred=-1.61D-11 R= 7.04D-01 Trust test= 7.04D-01 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00167 0.00380 0.00959 0.01076 Eigenvalues --- 0.01216 0.01510 0.01588 0.01619 0.01811 Eigenvalues --- 0.01864 0.01906 0.02015 0.02071 0.02094 Eigenvalues --- 0.02105 0.02150 0.02152 0.02174 0.02198 Eigenvalues --- 0.02205 0.02212 0.02219 0.02296 0.02390 Eigenvalues --- 0.02443 0.02518 0.02571 0.02651 0.02747 Eigenvalues --- 0.02839 0.03557 0.05103 0.05314 0.05676 Eigenvalues --- 0.05887 0.06214 0.06730 0.07457 0.07726 Eigenvalues --- 0.08113 0.08467 0.09025 0.10049 0.12269 Eigenvalues --- 0.13079 0.14623 0.15682 0.15898 0.15976 Eigenvalues --- 0.16001 0.16007 0.16012 0.16043 0.16098 Eigenvalues --- 0.16638 0.17744 0.18370 0.19542 0.21212 Eigenvalues --- 0.21998 0.22652 0.22789 0.22957 0.23864 Eigenvalues --- 0.24063 0.24305 0.24528 0.24918 0.25000 Eigenvalues --- 0.25077 0.25509 0.25991 0.27180 0.27496 Eigenvalues --- 0.28481 0.30080 0.30620 0.31096 0.32237 Eigenvalues --- 0.32510 0.33191 0.34424 0.34803 0.34999 Eigenvalues --- 0.35093 0.35193 0.35239 0.35338 0.35421 Eigenvalues --- 0.35457 0.35473 0.35598 0.35745 0.35776 Eigenvalues --- 0.35984 0.36021 0.36551 0.40377 0.41321 Eigenvalues --- 0.42133 0.42567 0.43987 0.45837 0.46524 Eigenvalues --- 0.46710 0.47849 0.48673 0.48891 0.50118 Eigenvalues --- 0.50643 0.51209 0.52397 0.53340 0.53802 Eigenvalues --- 0.55102 0.56753 0.57704 0.58200 0.63207 Eigenvalues --- 0.65404 0.68002 1.28528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.37477094D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08639 0.91361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 0.00000 -0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00001 -0.00001 2.98082 R22 2.77254 -0.00000 -0.00000 0.00000 0.00000 2.77255 R23 2.79013 0.00000 -0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 -0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54548 R27 2.04478 0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 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-0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.687580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727216 5.241088 7.313608 2 9 0 -1.081385 8.017165 3.886966 3 9 0 3.942425 9.708323 4.066083 4 8 0 3.113866 5.632730 4.849599 5 1 0 3.282116 5.418402 3.910306 6 7 0 5.206302 7.486913 0.927394 7 7 0 4.349406 6.049178 2.434138 8 7 0 4.957295 7.084199 3.061982 9 7 0 2.067185 7.504673 8.473882 10 7 0 -0.540595 9.411110 15.373808 11 6 0 4.522843 6.339676 1.157276 12 6 0 5.457134 7.928610 2.149179 13 6 0 4.960862 7.154027 4.513240 14 6 0 3.562648 6.916482 5.053986 15 6 0 2.450275 8.030523 4.955639 16 6 0 1.092415 7.559622 4.617345 17 6 0 0.153096 8.435569 4.211344 18 6 0 0.395672 9.854146 4.353647 19 6 0 1.685384 10.264655 4.333208 20 6 0 2.693464 9.394606 4.472759 21 6 0 3.119545 7.537867 6.307033 22 6 0 2.338262 6.871696 7.369255 23 6 0 1.066927 5.465429 8.879545 24 6 0 1.346007 6.720202 9.346113 25 6 0 0.942465 7.281831 10.649994 26 6 0 0.409325 6.470505 11.659566 27 6 0 0.024153 7.012981 12.874863 28 6 0 0.174521 8.386492 13.099237 29 6 0 0.712678 9.206921 12.101757 30 6 0 1.092240 8.653155 10.889181 31 6 0 -0.220876 8.953119 14.357185 32 1 0 4.143360 5.700711 0.373287 33 1 0 5.982967 8.833380 2.414362 34 1 0 0.856103 6.508076 4.713474 35 1 0 -0.443180 10.491886 4.627641 36 1 0 3.765448 8.310119 6.711931 37 1 0 0.508866 4.673438 9.356964 38 1 0 0.301210 5.402498 11.506952 39 1 0 -0.386343 6.377570 13.651154 40 1 0 0.829793 10.270158 12.277730 41 1 0 1.509363 9.282310 10.112181 42 1 0 5.360744 8.120049 4.807254 43 1 0 5.603796 6.363907 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228454 0.000000 3 F 5.950610 5.303845 0.000000 4 O 2.854387 4.920602 4.232123 0.000000 5 H 3.745880 5.078805 4.343235 0.978016 0.000000 6 N 7.611275 6.969595 4.047644 4.816636 4.108406 7 N 5.598046 5.956272 4.027185 2.744894 1.927708 8 N 5.648610 6.165767 2.987341 2.949672 2.510131 9 N 2.566249 5.587123 5.272693 4.211310 5.162829 10 N 9.354083 11.583742 12.167598 11.763936 12.726614 11 C 6.850026 6.455428 4.488411 4.014753 3.157107 12 C 6.914217 6.766091 3.022622 4.249028 3.759444 13 C 4.685922 6.135632 2.785963 2.416376 2.488796 14 C 3.358816 4.913297 2.985726 1.375208 1.905504 15 C 3.723410 3.689832 2.415127 2.490182 2.933915 16 C 3.612258 2.338420 3.611560 2.802341 3.143169 17 C 4.722987 1.343215 4.000003 4.126673 4.357142 18 C 5.640451 2.402912 3.561379 5.045284 5.310738 19 C 5.841299 3.592403 2.339892 4.874623 5.120016 20 C 5.124039 4.060786 1.350448 3.804005 4.058702 21 C 2.868269 4.871783 3.226433 2.398685 3.203569 22 C 1.742228 5.013225 4.640122 2.912947 3.868753 23 C 1.714196 6.004369 7.031362 4.523097 5.440827 24 C 2.542474 6.113644 6.599164 4.952429 5.915336 25 C 3.988977 7.097552 7.631220 6.409298 7.373583 26 C 4.704854 8.063974 8.979267 7.375097 8.331319 27 C 6.080097 9.111141 10.010610 8.709550 9.670588 28 C 6.765939 9.304819 9.876346 9.180386 10.144119 29 C 6.299483 8.492172 8.674948 8.434117 9.383749 30 C 4.982983 7.359358 7.469378 7.048864 7.997742 31 C 8.196720 10.547132 11.127003 10.608472 11.571623 32 H 7.363224 6.708939 5.453263 4.593675 3.651293 33 H 7.417453 7.262221 2.767223 4.940271 4.603751 34 H 3.020728 2.591201 4.492892 2.425336 2.778131 35 H 6.284578 2.660855 4.490307 6.026046 6.335033 36 H 3.733010 5.617655 2.997800 3.325845 4.055211 37 H 2.445793 6.605323 8.070490 5.293638 6.157270 38 H 4.432119 8.173876 9.336226 7.230795 8.160581 39 H 6.776666 9.925257 11.032032 9.501243 10.452832 40 H 7.123160 8.895701 8.799732 9.049854 9.978336 41 H 4.920462 6.860458 6.531201 6.602169 7.519022 42 H 5.269986 6.508344 2.254679 3.352164 3.524784 43 H 4.697975 6.961994 3.828276 2.595745 2.698420 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354616 0.000000 9 N 8.173363 6.618573 6.149650 0.000000 10 N 15.666150 14.235510 13.682922 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805139 15.400711 12 C 1.323168 2.200120 1.340179 7.188418 14.596622 13 C 3.609618 2.432536 1.452941 4.917622 12.381938 14 C 4.478366 2.869636 2.437468 3.778632 11.382376 15 C 4.911004 3.726982 3.281253 3.577891 10.926553 16 C 5.526762 4.201883 4.193146 3.978200 11.036132 17 C 6.100752 5.144156 5.121286 4.764403 11.226463 18 C 6.362796 5.813287 5.490848 5.028948 11.068731 19 C 5.631366 5.336078 4.736741 4.990837 11.295060 20 C 4.745869 4.253235 3.528910 4.469122 11.370676 21 C 5.770413 4.327594 3.756793 2.409107 9.955505 22 C 7.078257 5.392274 5.045502 1.301669 8.877460 23 C 9.190078 7.256631 7.183273 2.307292 7.767109 24 C 9.293254 7.566114 7.257010 1.377055 6.865374 25 C 10.618443 8.979253 8.586958 2.459699 5.389593 26 C 11.799305 10.040432 9.745722 3.737190 4.831676 27 C 13.031550 11.342198 10.983332 4.876922 3.509229 28 C 13.201585 11.689185 11.194525 5.074810 2.595169 29 C 12.166244 10.800926 10.209812 4.230108 3.509801 30 C 10.840795 9.427491 8.869347 2.846612 4.832445 31 C 14.558960 13.095015 12.565347 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554789 16.146892 33 H 2.151106 3.228110 2.128626 7.335980 14.520258 34 H 5.849510 4.196323 4.458601 4.074382 11.136475 35 H 7.391776 6.893329 6.574858 5.478955 10.800818 36 H 6.017857 4.873641 4.030571 2.576298 9.735620 37 H 10.051826 8.035417 8.076329 3.350236 7.729768 38 H 11.846171 9.956006 9.789013 4.091127 5.632954 39 H 13.942826 12.180173 11.882102 5.839033 3.491947 40 H 12.479200 11.273893 10.588514 4.862952 3.493082 41 H 10.062362 8.801780 8.150168 2.480965 5.648330 42 H 3.934213 3.308019 2.069235 4.966928 12.171470 43 H 4.155953 2.792356 2.085205 5.149533 12.512083 11 12 13 14 15 11 C 0.000000 12 C 2.093199 0.000000 13 C 3.481023 2.536740 0.000000 14 C 4.054508 3.612671 1.517839 0.000000 15 C 4.645651 4.114342 2.695739 1.577382 0.000000 16 C 5.022766 5.027800 3.891044 2.589659 1.476473 17 C 5.728420 5.713349 4.984788 3.826580 2.448483 18 C 6.292999 5.846860 5.306324 4.376081 2.812364 19 C 5.791647 4.945017 4.520749 3.905625 2.442095 20 C 4.865353 3.896928 3.187935 2.689685 1.467323 21 C 5.470366 4.785891 2.599130 1.467169 1.586473 22 C 6.606370 6.172003 3.887745 2.619465 2.679732 23 C 8.505357 8.404701 6.089229 4.792606 4.887779 24 C 8.791709 8.376006 6.050789 4.834705 4.713025 25 C 10.189135 9.646991 7.336457 6.189842 5.937988 26 C 11.279904 10.865262 8.500216 7.333214 7.179259 27 C 12.569542 12.058024 9.711216 8.584658 8.344792 28 C 12.872754 12.166324 9.906936 8.852480 8.463094 29 C 11.938179 11.099449 8.935717 7.939742 7.447829 30 C 10.575027 9.796168 7.606987 6.570270 6.118729 31 C 14.267816 13.502772 11.269002 10.247558 9.817092 32 H 1.080241 3.137408 4.463142 4.870757 5.412256 33 H 3.151315 1.079551 2.875798 4.062027 4.425222 34 H 5.110762 5.455550 4.160095 2.758284 2.217627 35 H 7.344772 6.893974 6.352800 5.386274 3.812869 36 H 5.942262 4.881194 2.756775 2.175346 2.211880 37 H 9.280261 9.329184 7.031021 5.733450 5.866067 38 H 11.216786 10.978740 8.584418 7.387144 7.378665 39 H 13.423804 12.994129 10.615882 9.476088 9.294656 40 H 12.359280 11.379046 9.330773 8.420101 7.826553 41 H 9.895984 8.990373 6.913073 5.949660 5.389082 42 H 4.146583 2.666703 1.086071 2.177751 2.915624 43 H 3.904371 3.175870 1.092814 2.119590 3.567140 16 17 18 19 20 16 C 0.000000 17 C 1.347012 0.000000 18 C 2.412432 1.446186 0.000000 19 C 2.783802 2.389208 1.353622 0.000000 20 C 2.439555 2.727922 2.346319 1.338912 0.000000 21 C 2.639085 3.741337 4.074353 3.658986 2.644539 22 C 3.098126 4.146451 4.665035 4.599566 3.857581 23 C 4.748962 5.607933 6.339966 6.639596 6.124036 24 C 4.809385 5.543589 5.970717 6.148784 5.719935 25 C 6.040903 6.588660 6.823472 7.025024 6.759294 26 C 7.158607 7.707343 8.051438 8.348618 8.088130 27 C 8.344255 8.780486 8.990070 9.289399 9.131960 28 C 8.571391 8.888055 8.870640 9.091396 9.043091 29 C 7.672954 7.947751 7.781555 7.900337 7.884183 30 C 6.366455 6.747062 6.681376 6.777134 6.654633 31 C 9.926281 10.165914 10.062940 10.287569 10.314561 32 H 5.547598 6.175139 6.865818 6.523205 5.705500 33 H 5.512993 6.113494 6.001722 4.919323 3.920818 34 H 1.082050 2.112245 3.396712 3.865772 3.430145 35 H 3.310035 2.181121 1.088787 2.160813 3.326642 36 H 3.477878 4.395198 4.393280 3.715535 2.709087 37 H 5.579836 6.384168 7.203174 7.608156 7.135639 38 H 7.262636 7.902364 8.425904 8.776054 8.434434 39 H 9.230042 9.676589 9.956996 10.306581 10.140545 40 H 8.130035 8.300013 7.946862 7.990463 8.072015 41 H 5.773623 6.113617 5.893048 5.864514 5.763487 42 H 4.309150 5.251120 5.278711 4.281626 2.975024 43 H 4.676251 5.872697 6.294020 5.558891 4.224386 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028389 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950445 3.765428 2.422063 30 C 5.133217 4.137154 3.768405 2.486315 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295449 7.319368 9.048547 9.453896 10.879172 33 H 5.003042 6.456241 8.792562 8.603261 9.779551 34 H 2.953484 3.063036 4.299733 4.663298 5.987356 35 H 4.923373 5.325283 6.754582 6.300061 6.963707 36 H 1.085130 2.130257 4.480271 3.914134 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288241 4.840316 2.737436 2.738096 2.162747 39 H 8.220320 6.865121 5.070725 4.653150 3.404464 40 H 6.953963 6.157771 5.889764 4.632822 3.404749 41 H 4.484967 3.744566 4.035310 2.679169 2.147681 42 H 2.758848 4.154230 6.485940 6.219238 7.373019 43 H 3.082907 4.120031 6.095577 6.159880 7.451857 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454159 3.720390 32 H 11.912837 13.227974 13.598342 12.712989 11.340647 33 H 11.050904 12.175525 12.169812 11.034542 9.786433 34 H 6.960547 8.219205 8.620558 7.867087 6.541902 35 H 8.145320 8.963138 8.751124 7.671347 6.704128 36 H 6.255145 7.325407 7.327911 6.258905 4.971231 37 H 2.922556 4.252531 5.282345 5.303574 4.304203 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613461 9.736072 9.783909 8.717544 7.449440 43 H 8.518491 9.747279 10.032381 9.151077 7.833131 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458568 4.166984 0.000000 34 H 10.006961 5.504101 6.080929 0.000000 35 H 9.852982 7.879800 6.996043 4.191210 0.000000 36 H 8.646048 6.865146 4.864185 3.963014 5.178506 37 H 6.621964 9.745321 9.770907 5.004844 7.558255 38 H 4.582937 11.781746 11.257376 6.905183 8.589581 39 H 2.675689 14.045572 13.147799 9.024568 9.917390 40 H 2.676309 13.174799 11.220766 8.448190 7.758446 41 H 4.595884 10.705693 8.914657 6.104847 5.946064 42 H 11.092775 5.195699 2.573313 4.785294 6.272432 43 H 11.397366 4.810920 3.530587 4.753903 7.327023 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591467 2.279715 0.000000 39 H 8.314141 4.705904 2.453792 0.000000 40 H 6.590747 6.321166 4.956572 4.303199 0.000000 41 H 4.194852 4.776301 4.296273 4.955355 2.475330 42 H 2.491764 7.491308 8.824393 10.690173 8.997805 43 H 3.227693 6.971429 8.519116 10.597550 9.609828 41 42 43 41 H 0.000000 42 H 6.657795 0.000000 43 H 7.235680 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796672086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455190257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1867 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1949 1824. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001372 -0.000000167 -0.000000087 2 9 -0.000000246 -0.000001675 -0.000000009 3 9 -0.000001209 0.000001101 0.000000232 4 8 0.000000941 0.000000757 -0.000000053 5 1 0.000001278 0.000000733 -0.000000184 6 7 -0.000000112 0.000001886 0.000000198 7 7 0.000000971 0.000001360 -0.000000192 8 7 0.000000260 0.000001863 0.000000088 9 7 0.000000045 -0.000000163 -0.000000056 10 7 -0.000000997 -0.000001995 0.000000094 11 6 0.000000600 0.000001609 -0.000000286 12 6 -0.000000218 0.000002272 0.000000027 13 6 0.000000310 0.000001616 -0.000000031 14 6 0.000000674 0.000000762 -0.000000029 15 6 -0.000000500 0.000000485 -0.000000008 16 6 0.000000170 -0.000000615 0.000000099 17 6 -0.000000625 -0.000000669 0.000000101 18 6 -0.000001315 -0.000001298 0.000000171 19 6 -0.000001284 0.000000088 0.000000070 20 6 -0.000001074 0.000000360 0.000000019 21 6 0.000000011 0.000000476 -0.000000073 22 6 0.000000414 0.000000063 -0.000000056 23 6 0.000001123 -0.000000722 -0.000000049 24 6 0.000000497 -0.000000619 -0.000000064 25 6 0.000000203 -0.000000915 0.000000003 26 6 0.000000611 -0.000001219 0.000000007 27 6 0.000000383 -0.000001532 -0.000000084 28 6 -0.000000438 -0.000001443 0.000000100 29 6 -0.000000897 -0.000001130 0.000000065 30 6 -0.000000570 -0.000000723 0.000000092 31 6 -0.000000693 -0.000001661 0.000000017 32 1 0.000001015 0.000001444 -0.000000115 33 1 -0.000000726 0.000002417 0.000000036 34 1 0.000000560 -0.000000631 0.000000008 35 1 -0.000001678 -0.000001268 0.000000051 36 1 -0.000000401 0.000000943 -0.000000021 37 1 0.000001647 -0.000001069 -0.000000131 38 1 0.000001255 -0.000001303 -0.000000106 39 1 0.000000713 -0.000001793 -0.000000052 40 1 -0.000001485 -0.000001006 0.000000133 41 1 -0.000000946 -0.000000529 0.000000103 42 1 -0.000000304 0.000001898 -0.000000005 43 1 0.000000665 0.000002011 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000073 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 DE= -2.18D-11 DEPred=-4.69D-12 R= 4.66D+00 Trust test= 4.66D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00149 0.00296 0.00839 0.01074 Eigenvalues --- 0.01172 0.01422 0.01526 0.01595 0.01805 Eigenvalues --- 0.01865 0.01899 0.01956 0.02057 0.02087 Eigenvalues --- 0.02103 0.02129 0.02151 0.02162 0.02191 Eigenvalues --- 0.02205 0.02212 0.02221 0.02283 0.02365 Eigenvalues --- 0.02442 0.02491 0.02559 0.02589 0.02702 Eigenvalues --- 0.02791 0.03472 0.04405 0.05318 0.05623 Eigenvalues --- 0.05835 0.06262 0.06666 0.07198 0.07660 Eigenvalues --- 0.07986 0.08351 0.09044 0.10106 0.12209 Eigenvalues --- 0.13099 0.14113 0.15629 0.15881 0.15953 Eigenvalues --- 0.15980 0.16002 0.16010 0.16041 0.16078 Eigenvalues --- 0.16572 0.17708 0.18326 0.19594 0.21210 Eigenvalues --- 0.21955 0.22279 0.22707 0.22949 0.23804 Eigenvalues --- 0.24038 0.24230 0.24426 0.24916 0.24980 Eigenvalues --- 0.25013 0.25440 0.25973 0.26654 0.27519 Eigenvalues --- 0.28724 0.29659 0.30567 0.30785 0.32063 Eigenvalues --- 0.32378 0.33149 0.34340 0.34803 0.34993 Eigenvalues --- 0.35037 0.35193 0.35215 0.35331 0.35415 Eigenvalues --- 0.35436 0.35453 0.35589 0.35732 0.35761 Eigenvalues --- 0.35987 0.36016 0.36376 0.40134 0.40557 Eigenvalues --- 0.42073 0.42560 0.44177 0.45812 0.46163 Eigenvalues --- 0.46643 0.47846 0.48510 0.48707 0.49907 Eigenvalues --- 0.50218 0.51324 0.52154 0.53095 0.53771 Eigenvalues --- 0.54678 0.56767 0.57670 0.58134 0.63205 Eigenvalues --- 0.65398 0.67245 1.28263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.68480530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64706 0.35294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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0.00001 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58418 -0.00000 -0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 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0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000525 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-5.188086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727192 5.241101 7.313614 2 9 0 -1.081337 8.017100 3.886805 3 9 0 3.942458 9.708339 4.066194 4 8 0 3.113874 5.632735 4.849622 5 1 0 3.282140 5.418397 3.910334 6 7 0 5.206217 7.486961 0.927413 7 7 0 4.349439 6.049164 2.434166 8 7 0 4.957289 7.084212 3.062005 9 7 0 2.067174 7.504680 8.473895 10 7 0 -0.540527 9.411084 15.373858 11 6 0 4.522827 6.339684 1.157302 12 6 0 5.457057 7.928660 2.149196 13 6 0 4.960866 7.154034 4.513262 14 6 0 3.562653 6.916484 5.054011 15 6 0 2.450266 8.030530 4.955649 16 6 0 1.092428 7.559607 4.617321 17 6 0 0.153124 8.435530 4.211226 18 6 0 0.395679 9.854112 4.353472 19 6 0 1.685388 10.264647 4.333105 20 6 0 2.693463 9.394605 4.472758 21 6 0 3.119532 7.537877 6.307043 22 6 0 2.338245 6.871707 7.369265 23 6 0 1.066900 5.465441 8.879549 24 6 0 1.345993 6.720209 9.346124 25 6 0 0.942463 7.281832 10.650012 26 6 0 0.409274 6.470511 11.659562 27 6 0 0.024120 7.012980 12.874867 28 6 0 0.174554 8.386480 13.099271 29 6 0 0.712759 9.206903 12.101813 30 6 0 1.092302 8.653145 10.889228 31 6 0 -0.220824 8.953099 14.357228 32 1 0 4.143359 5.700706 0.373319 33 1 0 5.982846 8.833456 2.414374 34 1 0 0.856113 6.508067 4.713493 35 1 0 -0.443204 10.491857 4.627363 36 1 0 3.765430 8.310132 6.711943 37 1 0 0.508837 4.673451 9.356966 38 1 0 0.301106 5.402513 11.506926 39 1 0 -0.386413 6.377572 13.651141 40 1 0 0.829925 10.270131 12.277809 41 1 0 1.509462 9.282296 10.112246 42 1 0 5.360749 8.120053 4.807281 43 1 0 5.603800 6.363911 4.908967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228483 0.000000 3 F 5.950575 5.303865 0.000000 4 O 2.854386 4.920571 4.232122 0.000000 5 H 3.745879 5.078755 4.343260 0.978016 0.000000 6 N 7.611245 6.969389 4.047660 4.816614 4.108387 7 N 5.598049 5.956195 4.027245 2.744897 1.927710 8 N 5.648607 6.165678 2.987360 2.949668 2.510124 9 N 2.566248 5.587226 5.272630 4.211308 5.162830 10 N 9.354082 11.583957 12.167530 11.763933 12.726614 11 C 6.850010 6.455274 4.488464 4.014742 3.157096 12 C 6.914194 6.765922 3.022606 4.249010 3.759427 13 C 4.685928 6.135597 2.785946 2.416375 2.488790 14 C 3.358814 4.913286 2.985714 1.375206 1.905505 15 C 3.723405 3.689828 2.415121 2.490188 2.933928 16 C 3.612256 2.338420 3.611573 2.802329 3.143160 17 C 4.723016 1.343215 4.000016 4.126652 4.357106 18 C 5.640500 2.402908 3.561379 5.045273 5.310706 19 C 5.841335 3.592412 2.339890 4.874626 5.120009 20 C 5.124035 4.060785 1.350449 3.804003 4.058705 21 C 2.868269 4.871808 3.226378 2.398682 3.203568 22 C 1.742227 5.013283 4.640071 2.912946 3.868753 23 C 1.714196 6.004447 7.031315 4.523096 5.440827 24 C 2.542473 6.113757 6.599107 4.952427 5.915336 25 C 3.988977 7.097701 7.631157 6.409296 7.373584 26 C 4.704851 8.064095 8.979207 7.375094 8.331317 27 C 6.080094 9.111288 10.010547 8.709547 9.670586 28 C 6.765938 9.305012 9.876280 9.180383 10.144120 29 C 6.299485 8.492395 8.674881 8.434116 9.383753 30 C 4.982986 7.359565 7.469312 7.048863 7.997746 31 C 8.196718 10.547338 11.126935 10.608468 11.571623 32 H 7.363205 6.708779 5.453330 4.593664 3.651284 33 H 7.417422 7.262037 2.767149 4.940248 4.603731 34 H 3.020696 2.591198 4.492913 2.425329 2.778139 35 H 6.284664 2.660838 4.490306 6.026049 6.335007 36 H 3.733011 5.617689 2.997717 3.325841 4.055208 37 H 2.445793 6.605400 8.070447 5.293637 6.157268 38 H 4.432114 8.173950 9.336169 7.230792 8.160577 39 H 6.776662 9.925384 11.031969 9.501239 10.452829 40 H 7.123163 8.895955 8.799664 9.049852 9.978342 41 H 4.920468 6.860691 6.531135 6.602170 7.519030 42 H 5.269991 6.508330 2.254642 3.352163 3.524780 43 H 4.697990 6.961962 3.828253 2.595741 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173328 6.618579 6.149644 0.000000 10 N 15.666113 14.235516 13.682911 7.618659 0.000000 11 C 1.355033 1.320926 2.090686 7.805125 15.400698 12 C 1.323167 2.200121 1.340179 7.188385 14.596585 13 C 3.609619 2.432534 1.452941 4.917623 12.381928 14 C 4.478343 2.869645 2.437464 3.778629 11.382370 15 C 4.910948 3.727002 3.281245 3.577895 10.926566 16 C 5.526659 4.201872 4.193109 3.978230 11.036195 17 C 6.100570 5.144098 5.121208 4.764495 11.226630 18 C 6.362591 5.813225 5.490767 5.029077 11.068951 19 C 5.631209 5.336050 4.736687 4.990924 11.295198 20 C 4.745788 4.253244 3.528888 4.469133 11.370705 21 C 5.770378 4.327599 3.756786 2.409109 9.955504 22 C 7.078224 5.392280 5.045497 1.301669 8.877459 23 C 9.190046 7.256635 7.183270 2.307292 7.767108 24 C 9.293219 7.566119 7.257005 1.377055 6.865373 25 C 10.618409 8.979258 8.586952 2.459699 5.389591 26 C 11.799273 10.040437 9.745720 3.737193 4.831675 27 C 13.031517 11.342203 10.983328 4.876924 3.509229 28 C 13.201549 11.689191 11.194516 5.074809 2.595168 29 C 12.166206 10.800933 10.209799 4.230105 3.509800 30 C 10.840758 9.427499 8.869335 2.846609 4.832443 31 C 14.558923 13.095020 12.565336 6.476608 1.159956 32 H 2.151139 2.100234 3.131390 8.554777 16.146884 33 H 2.151105 3.228110 2.128626 7.335934 14.520203 34 H 5.849448 4.196338 4.458588 4.074375 11.136494 35 H 7.391548 6.893262 6.574779 5.479145 10.801143 36 H 6.017829 4.873645 4.030566 2.576296 9.735612 37 H 10.051794 8.035419 8.076325 3.350237 7.729769 38 H 11.846143 9.956009 9.789016 4.091134 5.632952 39 H 13.942794 12.180176 11.882100 5.839036 3.491947 40 H 12.479161 11.273901 10.588497 4.862948 3.493082 41 H 10.062324 8.801791 8.150152 2.480958 5.648328 42 H 3.934217 3.308022 2.069236 4.966928 12.171457 43 H 4.155970 2.792334 2.085205 5.149542 12.512072 11 12 13 14 15 11 C 0.000000 12 C 2.093199 0.000000 13 C 3.481021 2.536742 0.000000 14 C 4.054500 3.612647 1.517840 0.000000 15 C 4.645633 4.114285 2.695749 1.577396 0.000000 16 C 5.022707 5.027706 3.891032 2.589656 1.476469 17 C 5.728292 5.713194 4.984761 3.826575 2.448480 18 C 6.292858 5.846687 5.306307 4.376088 2.812366 19 C 5.791556 4.944874 4.520744 3.905641 2.442106 20 C 4.865322 3.896843 3.187933 2.689690 1.467320 21 C 5.470351 4.785857 2.599134 1.467166 1.586471 22 C 6.606355 6.171974 3.887750 2.619462 2.679732 23 C 8.505341 8.404676 6.089234 4.792603 4.887778 24 C 8.791694 8.375976 6.050791 4.834702 4.713028 25 C 10.189121 9.646959 7.336456 6.189839 5.937995 26 C 11.279889 10.865237 8.500223 7.333212 7.179259 27 C 12.569527 12.057997 9.711220 8.584656 8.344795 28 C 12.872742 12.166289 9.906930 8.852475 8.463105 29 C 11.938169 11.099408 8.935703 7.939737 7.447848 30 C 10.575017 9.796128 7.606975 6.570265 6.118748 31 C 14.267803 13.502735 11.268993 10.247553 9.817104 32 H 1.080241 3.137407 4.463139 4.870751 5.412245 33 H 3.151314 1.079551 2.875802 4.061995 4.425143 34 H 5.110738 5.455492 4.160092 2.758282 2.217625 35 H 7.344612 6.893792 6.352799 5.386299 3.812883 36 H 5.942251 4.881166 2.756779 2.175342 2.211878 37 H 9.280244 9.329159 7.031025 5.733447 5.866065 38 H 11.216770 10.978723 8.584434 7.387144 7.378657 39 H 13.423788 12.994105 10.615890 9.476086 9.294655 40 H 12.359272 11.379000 9.330752 8.420095 7.826579 41 H 9.895976 8.990328 6.913053 5.949655 5.389111 42 H 4.146586 2.666707 1.086070 2.177752 2.915637 43 H 3.904367 3.175896 1.092813 2.119588 3.567152 16 17 18 19 20 16 C 0.000000 17 C 1.347014 0.000000 18 C 2.412432 1.446182 0.000000 19 C 2.783814 2.389217 1.353626 0.000000 20 C 2.439555 2.727920 2.346314 1.338914 0.000000 21 C 2.639088 3.741364 4.074404 3.659027 2.644537 22 C 3.098139 4.146506 4.665117 4.599624 3.857583 23 C 4.748975 5.607999 6.340059 6.639658 6.124037 24 C 4.809414 5.543684 5.970847 6.148869 5.719944 25 C 6.040944 6.588782 6.823637 7.025129 6.759310 26 C 7.158630 7.707439 8.051577 8.348707 8.088139 27 C 8.344288 8.780602 8.990232 9.289503 9.131975 28 C 8.571446 8.888207 8.870843 9.091524 9.043116 29 C 7.673028 7.947929 7.781787 7.900485 7.884218 30 C 6.366525 6.747231 6.681596 6.777274 6.654665 31 C 9.926340 10.166074 10.063152 10.287704 10.314588 32 H 5.547545 6.175012 6.865676 6.523120 5.705479 33 H 5.512881 6.113321 6.001523 4.919145 3.920699 34 H 1.082050 2.112246 3.396710 3.865785 3.430147 35 H 3.310038 2.181114 1.088788 2.160814 3.326641 36 H 3.477883 4.395233 4.393346 3.715586 2.709086 37 H 5.579848 6.384231 7.203264 7.608215 7.135641 38 H 7.262637 7.902425 8.426006 8.776120 8.434434 39 H 9.230064 9.676688 9.957141 10.306674 10.140554 40 H 8.130124 8.300216 7.947123 7.990630 8.072059 41 H 5.773714 6.113812 5.893298 5.864677 5.763531 42 H 4.309148 5.251111 5.278715 4.281636 2.975030 43 H 4.676240 5.872676 6.294014 5.558895 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477331 0.000000 23 C 3.889225 2.423811 0.000000 24 C 3.612483 2.217090 1.367490 0.000000 25 C 4.864829 3.588831 2.539547 1.475934 0.000000 26 C 6.093786 4.721074 3.028384 2.508343 1.400615 27 C 7.279656 5.973842 4.409630 3.779562 2.421903 28 C 7.451670 6.309443 5.209108 4.270227 2.794423 29 C 6.492885 5.521989 4.950449 3.765429 2.422063 30 C 5.133216 4.137153 3.768410 2.486316 1.400063 31 C 8.829853 7.727396 6.620193 5.705425 4.229636 32 H 6.295435 7.319354 9.048530 9.453882 10.879160 33 H 5.002996 6.456200 8.792527 8.603219 9.779506 34 H 2.953468 3.063017 4.299711 4.663288 5.987355 35 H 4.923455 5.325409 6.754728 6.300258 6.963952 36 H 1.085130 2.130257 4.480273 3.914133 4.953275 37 H 4.931804 3.482817 1.080097 2.211372 2.943409 38 H 6.288249 4.840320 2.737427 2.738097 2.162748 39 H 8.220324 6.865122 5.070720 4.653150 3.404464 40 H 6.953960 6.157769 5.889768 4.632822 3.404749 41 H 4.484963 3.744565 4.035317 2.679170 2.147682 42 H 2.758853 4.154234 6.485944 6.219238 7.373016 43 H 3.082921 4.120045 6.095591 6.159889 7.451861 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399818 0.000000 29 C 2.788464 2.425930 1.399172 0.000000 30 C 2.413262 2.788174 2.407834 1.386024 0.000000 31 C 3.719901 2.453865 1.435213 2.454158 3.720389 32 H 11.912820 13.227959 13.598333 12.712986 11.340644 33 H 11.050870 12.175486 12.169761 11.034480 9.786373 34 H 6.960528 8.219195 8.620570 7.867117 6.541930 35 H 8.145537 8.963387 8.751427 7.671685 6.704446 36 H 6.255151 7.325410 7.327904 6.258889 4.971215 37 H 2.922548 4.252526 5.282346 5.303580 4.304210 38 H 1.084259 2.131100 3.384618 3.872562 3.402080 39 H 2.146659 1.083920 2.157534 3.407890 3.872079 40 H 3.872504 3.408054 2.156954 1.084045 2.147473 41 H 3.392748 3.871449 3.392166 2.144481 1.083308 42 H 8.613469 9.736075 9.783900 8.717525 7.449423 43 H 8.518509 9.747290 10.032376 9.151061 7.833117 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458514 4.166983 0.000000 34 H 10.006977 5.504083 6.080854 0.000000 35 H 9.853299 7.879631 6.995837 4.191208 0.000000 36 H 8.646040 6.865136 4.864145 3.963000 5.178610 37 H 6.621965 9.745302 9.770875 5.004823 7.558397 38 H 4.582935 11.781724 11.257355 6.905143 8.589749 39 H 2.675690 14.045553 13.147767 9.024547 9.917617 40 H 2.676309 13.174801 11.220694 8.448235 7.758823 41 H 4.595882 10.705695 8.914587 6.104895 5.946417 42 H 11.092764 5.195701 2.573316 4.785295 6.272455 43 H 11.397358 4.810908 3.530627 4.753896 7.327039 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591482 2.279696 0.000000 39 H 8.314148 4.705895 2.453790 0.000000 40 H 6.590725 6.321174 4.956572 4.303200 0.000000 41 H 4.194825 4.776312 4.296274 4.955355 2.475329 42 H 2.491768 7.491312 8.824412 10.690181 8.997777 43 H 3.227708 6.971441 8.519149 10.597568 9.609800 41 42 43 41 H 0.000000 42 H 6.657768 0.000000 43 H 7.235653 1.775795 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258672 0.0643698 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795390146 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8453908258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000014 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3255 2722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1767 1274. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 5 cycles NFock= 5 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 0.000000779 -0.000000368 -0.000000341 2 9 -0.000000242 -0.000001797 0.000000058 3 9 -0.000001244 0.000001131 -0.000000027 4 8 0.000001073 0.000000583 0.000000114 5 1 0.000001416 0.000000735 -0.000000241 6 7 0.000000277 0.000001847 -0.000000127 7 7 0.000001015 0.000001754 -0.000000453 8 7 0.000000414 0.000001983 -0.000000119 9 7 -0.000000033 -0.000000487 0.000000015 10 7 -0.000000918 -0.000002146 -0.000000275 11 6 0.000000038 0.000001076 0.000000186 12 6 -0.000000146 0.000002126 0.000000930 13 6 -0.000000190 0.000001545 -0.000000138 14 6 -0.000000149 0.000001717 -0.000000553 15 6 -0.000000054 -0.000000408 -0.000000350 16 6 -0.000000168 -0.000000251 -0.000000012 17 6 -0.000000381 -0.000001163 0.000000004 18 6 -0.000001091 -0.000000970 0.000000189 19 6 -0.000001838 -0.000000113 -0.000000130 20 6 -0.000000782 0.000001004 0.000000393 21 6 -0.000000200 0.000000059 0.000001198 22 6 0.000001035 0.000000182 -0.000000039 23 6 0.000001953 -0.000000498 -0.000000204 24 6 0.000000140 -0.000000265 -0.000000000 25 6 0.000000237 -0.000000576 0.000000048 26 6 0.000000852 -0.000000860 -0.000000452 27 6 0.000000464 -0.000000912 0.000000023 28 6 -0.000000424 -0.000001856 -0.000000259 29 6 -0.000001057 -0.000001289 0.000000374 30 6 -0.000000594 -0.000001601 -0.000000184 31 6 -0.000000936 -0.000001234 0.000001030 32 1 0.000001058 0.000001398 -0.000000411 33 1 -0.000000669 0.000002552 0.000000004 34 1 0.000000561 -0.000000680 -0.000000231 35 1 -0.000001532 -0.000001203 0.000000353 36 1 -0.000000427 0.000001198 -0.000000038 37 1 0.000001593 -0.000001195 -0.000000113 38 1 0.000001245 -0.000001468 -0.000000150 39 1 0.000000655 -0.000001773 0.000000074 40 1 -0.000001531 -0.000000981 0.000000213 41 1 -0.000000891 -0.000000488 -0.000000108 42 1 -0.000000255 0.000001894 -0.000000022 43 1 0.000000946 0.000001798 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 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 0.000000653 RMS 0.000000177 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 80 DE= 2.96D-11 DEPred=-5.19D-11 R=-5.70D-01 Trust test=-5.70D-01 RLast= 3.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00165 0.00247 0.00854 0.01074 Eigenvalues --- 0.01238 0.01476 0.01571 0.01596 0.01806 Eigenvalues --- 0.01865 0.01908 0.01991 0.02064 0.02088 Eigenvalues --- 0.02104 0.02143 0.02151 0.02166 0.02194 Eigenvalues --- 0.02205 0.02212 0.02220 0.02281 0.02354 Eigenvalues --- 0.02436 0.02501 0.02583 0.02587 0.02715 Eigenvalues --- 0.02759 0.03556 0.04537 0.05351 0.05616 Eigenvalues --- 0.05847 0.06107 0.06641 0.07175 0.07660 Eigenvalues --- 0.07708 0.08255 0.09100 0.10015 0.12314 Eigenvalues --- 0.12806 0.14228 0.15621 0.15881 0.15963 Eigenvalues --- 0.15992 0.16002 0.16010 0.16050 0.16116 Eigenvalues --- 0.16605 0.17653 0.18414 0.19294 0.21074 Eigenvalues --- 0.21913 0.22144 0.22851 0.22953 0.23852 Eigenvalues --- 0.23993 0.24244 0.24515 0.24913 0.24998 Eigenvalues --- 0.25072 0.25347 0.25991 0.26803 0.27508 Eigenvalues --- 0.28412 0.29837 0.30182 0.30771 0.31530 Eigenvalues --- 0.32360 0.33197 0.34421 0.34755 0.34979 Eigenvalues --- 0.35067 0.35192 0.35218 0.35342 0.35410 Eigenvalues --- 0.35430 0.35482 0.35566 0.35748 0.35783 Eigenvalues --- 0.35979 0.36022 0.36469 0.40268 0.40440 Eigenvalues --- 0.42095 0.42553 0.43873 0.45825 0.46607 Eigenvalues --- 0.46679 0.47838 0.48587 0.48784 0.49976 Eigenvalues --- 0.50700 0.51196 0.52266 0.52708 0.53808 Eigenvalues --- 0.54708 0.56727 0.57596 0.58102 0.62689 Eigenvalues --- 0.65014 0.66744 1.28373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.23824547D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.53099 0.32329 0.14572 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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2.53018 R32 2.79175 -0.00000 -0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 -0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 -0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04715 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 -0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 -0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 -0.00000 -0.00000 -0.00000 2.15899 A11 2.12390 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 -0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 -0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 0.00000 1.92417 A16 1.89026 -0.00000 -0.00000 -0.00000 -0.00000 1.89026 A17 1.90539 -0.00000 -0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 -0.00000 0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 -0.00000 0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 -0.00000 -0.00000 -0.00000 1.97552 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0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.023524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727203 5.241092 7.313612 2 9 0 -1.081355 8.017136 3.886875 3 9 0 3.942451 9.708331 4.066157 4 8 0 3.113867 5.632731 4.849610 5 1 0 3.282131 5.418397 3.910321 6 7 0 5.206245 7.486947 0.927405 7 7 0 4.349424 6.049169 2.434149 8 7 0 4.957289 7.084205 3.061993 9 7 0 2.067183 7.504672 8.473891 10 7 0 -0.540568 9.411103 15.373829 11 6 0 4.522829 6.339685 1.157287 12 6 0 5.457083 7.928642 2.149189 13 6 0 4.960865 7.154023 4.513251 14 6 0 3.562651 6.916481 5.054000 15 6 0 2.450273 8.030525 4.955646 16 6 0 1.092425 7.559615 4.617330 17 6 0 0.153115 8.435552 4.211280 18 6 0 0.395682 9.854131 4.353556 19 6 0 1.685393 10.264654 4.333158 20 6 0 2.693469 9.394606 4.472766 21 6 0 3.119540 7.537867 6.307040 22 6 0 2.338256 6.871697 7.369262 23 6 0 1.066915 5.465432 8.879549 24 6 0 1.346002 6.720203 9.346121 25 6 0 0.942466 7.281830 10.650005 26 6 0 0.409306 6.470507 11.659568 27 6 0 0.024143 7.012982 12.874868 28 6 0 0.174535 8.386489 13.099253 29 6 0 0.712711 9.206914 12.101781 30 6 0 1.092266 8.653150 10.889201 31 6 0 -0.220854 8.953114 14.357204 32 1 0 4.143355 5.700714 0.373299 33 1 0 5.982889 8.833428 2.414371 34 1 0 0.856109 6.508072 4.713479 35 1 0 -0.443185 10.491874 4.627495 36 1 0 3.765441 8.310122 6.711938 37 1 0 0.508852 4.673442 9.356968 38 1 0 0.301171 5.402504 11.506947 39 1 0 -0.386368 6.377572 13.651154 40 1 0 0.829845 10.270147 12.277761 41 1 0 1.509402 9.282303 10.112207 42 1 0 5.360754 8.120040 4.807271 43 1 0 5.603796 6.363896 4.908953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228474 0.000000 3 F 5.950590 5.303857 0.000000 4 O 2.854388 4.920582 4.232123 0.000000 5 H 3.745882 5.078779 4.343253 0.978016 0.000000 6 N 7.611258 6.969467 4.047652 4.816623 4.108394 7 N 5.598053 5.956229 4.027225 2.744899 1.927711 8 N 5.648610 6.165712 2.987354 2.949670 2.510126 9 N 2.566248 5.587184 5.272652 4.211309 5.162830 10 N 9.354083 11.583856 12.167549 11.763936 12.726616 11 C 6.850020 6.455336 4.488445 4.014748 3.157102 12 C 6.914203 6.765984 3.022609 4.249016 3.759432 13 C 4.685926 6.135611 2.785956 2.416374 2.488789 14 C 3.358816 4.913289 2.985718 1.375207 1.905505 15 C 3.723409 3.689829 2.415123 2.490184 2.933923 16 C 3.612261 2.338420 3.611568 2.802332 3.143166 17 C 4.723007 1.343215 4.000011 4.126660 4.357125 18 C 5.640479 2.402910 3.561379 5.045276 5.310723 19 C 5.841321 3.592408 2.339892 4.874625 5.120016 20 C 5.124037 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871798 3.226400 2.398683 3.203569 22 C 1.742228 5.013261 4.640090 2.912946 3.868754 23 C 1.714196 6.004419 7.031333 4.523098 5.440830 24 C 2.542474 6.113711 6.599127 4.952429 5.915337 25 C 3.988977 7.097637 7.631177 6.409297 7.373585 26 C 4.704854 8.064050 8.979227 7.375097 8.331320 27 C 6.080096 9.111228 10.010567 8.709550 9.670589 28 C 6.765939 9.304923 9.876299 9.180385 10.144121 29 C 6.299484 8.492286 8.674900 8.434116 9.383752 30 C 4.982983 7.359464 7.469331 7.048863 7.997744 31 C 8.196720 10.547242 11.126954 10.608471 11.571625 32 H 7.363219 6.708846 5.453307 4.593672 3.651292 33 H 7.417433 7.262102 2.767171 4.940256 4.603737 34 H 3.020718 2.591199 4.492904 2.425330 2.778136 35 H 6.284626 2.660847 4.490306 6.026046 6.335021 36 H 3.733011 5.617673 2.997746 3.325844 4.055209 37 H 2.445793 6.605374 8.070464 5.293639 6.157272 38 H 4.432119 8.173933 9.336189 7.230795 8.160582 39 H 6.776666 9.925337 11.031989 9.501242 10.452833 40 H 7.123161 8.895826 8.799682 9.049852 9.978339 41 H 4.920463 6.860571 6.531152 6.602167 7.519025 42 H 5.269989 6.508339 2.254662 3.352163 3.524779 43 H 4.697983 6.961974 3.828266 2.595740 2.698400 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173339 6.618579 6.149646 0.000000 10 N 15.666123 14.235517 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805132 15.400703 12 C 1.323167 2.200121 1.340179 7.188395 14.596596 13 C 3.609618 2.432535 1.452941 4.917623 12.381936 14 C 4.478350 2.869644 2.437465 3.778630 11.382373 15 C 4.910966 3.726995 3.281246 3.577894 10.926558 16 C 5.526694 4.201877 4.193121 3.978219 11.036165 17 C 6.100640 5.144125 5.121238 4.764456 11.226549 18 C 6.362671 5.813254 5.490800 5.029018 11.068842 19 C 5.631270 5.336066 4.736709 4.990885 11.295127 20 C 4.745819 4.253245 3.528897 4.469125 11.370684 21 C 5.770391 4.327600 3.756789 2.409107 9.955504 22 C 7.078236 5.392280 5.045499 1.301669 8.877460 23 C 9.190059 7.256638 7.183272 2.307292 7.767109 24 C 9.293231 7.566120 7.257007 1.377055 6.865374 25 C 10.618420 8.979259 8.586954 2.459699 5.389593 26 C 11.799284 10.040439 9.745721 3.737191 4.831676 27 C 13.031528 11.342204 10.983329 4.876923 3.509229 28 C 13.201559 11.689191 11.194519 5.074810 2.595169 29 C 12.166216 10.800932 10.209804 4.230107 3.509801 30 C 10.840768 9.427497 8.869340 2.846610 4.832445 31 C 14.558934 13.095021 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146889 33 H 2.151106 3.228110 2.128626 7.335947 14.520219 34 H 5.849464 4.196330 4.458588 4.074384 11.136488 35 H 7.391638 6.893294 6.574810 5.479058 10.800984 36 H 6.017837 4.873646 4.030568 2.576297 9.735616 37 H 10.051808 8.035423 8.076328 3.350236 7.729770 38 H 11.846154 9.956012 9.789014 4.091129 5.632954 39 H 13.942805 12.180179 11.882101 5.839034 3.491947 40 H 12.479170 11.273898 10.588504 4.862951 3.493083 41 H 10.062333 8.801787 8.150158 2.480962 5.648330 42 H 3.934214 3.308021 2.069235 4.966929 12.171466 43 H 4.155962 2.792339 2.085204 5.149542 12.512086 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612654 1.517840 0.000000 15 C 4.645639 4.114303 2.695745 1.577389 0.000000 16 C 5.022728 5.027737 3.891036 2.589656 1.476470 17 C 5.728344 5.713252 4.984772 3.826577 2.448481 18 C 6.292917 5.846752 5.306314 4.376083 2.812364 19 C 5.791595 4.944927 4.520748 3.905633 2.442102 20 C 4.865337 3.896873 3.187936 2.689687 1.467322 21 C 5.470358 4.785868 2.599133 1.467167 1.586473 22 C 6.606363 6.171983 3.887748 2.619463 2.679734 23 C 8.505350 8.404684 6.089232 4.792606 4.887780 24 C 8.791702 8.375985 6.050790 4.834704 4.713027 25 C 10.189127 9.646968 7.336458 6.189840 5.937992 26 C 11.279898 10.865243 8.500219 7.333213 7.179260 27 C 12.569535 12.058004 9.711218 8.584657 8.344794 28 C 12.872747 12.166299 9.906935 8.852477 8.463098 29 C 11.938171 11.099420 8.935712 7.939739 7.447835 30 C 10.575020 9.796140 7.606983 6.570267 6.118736 31 C 14.267808 13.502745 11.269000 10.247556 9.817096 32 H 1.080241 3.137409 4.463141 4.870756 5.412250 33 H 3.151316 1.079551 2.875801 4.062004 4.425167 34 H 5.110742 5.455507 4.160091 2.758282 2.217626 35 H 7.344679 6.893861 6.352799 5.386286 3.812876 36 H 5.942256 4.881174 2.756779 2.175344 2.211878 37 H 9.280255 9.329168 7.031023 5.733449 5.866068 38 H 11.216780 10.978726 8.584425 7.387144 7.378664 39 H 13.423798 12.994111 10.615886 9.476087 9.294656 40 H 12.359272 11.379013 9.330765 8.420097 7.826561 41 H 9.895976 8.990341 6.913066 5.949656 5.389092 42 H 4.146585 2.666704 1.086070 2.177752 2.915635 43 H 3.904366 3.175886 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639089 3.741353 4.074380 3.659010 2.644537 22 C 3.098137 4.146484 4.665081 4.599599 3.857581 23 C 4.748975 5.607975 6.340019 6.639632 6.124036 24 C 4.809404 5.543644 5.970788 6.148830 5.719937 25 C 6.040928 6.588727 6.823559 7.025079 6.759298 26 C 7.158626 7.707401 8.051515 8.348667 8.088132 27 C 8.344277 8.780553 8.990157 9.289453 9.131963 28 C 8.571421 8.888135 8.870744 9.091459 9.043097 29 C 7.672990 7.947839 7.781669 7.900407 7.884192 30 C 6.366489 6.747147 6.681485 6.777201 6.654641 31 C 9.926312 10.165997 10.063047 10.287634 10.314568 32 H 5.547566 6.175066 6.865739 6.523159 5.705492 33 H 5.512918 6.113382 6.001595 4.919208 3.920739 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477881 4.395216 4.393313 3.715560 2.709082 37 H 5.579849 6.384209 7.203226 7.608190 7.135640 38 H 7.262646 7.902408 8.425966 8.776094 8.434433 39 H 9.230060 9.676649 9.957077 10.306631 10.140546 40 H 8.130076 8.300110 7.946986 7.990539 8.072027 41 H 5.773664 6.113710 5.893167 5.864589 5.763499 42 H 4.309151 5.251119 5.278717 4.281638 2.975033 43 H 4.676243 5.872684 6.294016 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137154 3.768407 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295444 7.319364 9.048543 9.453892 10.879168 33 H 5.003011 6.456212 8.792538 8.603231 9.779518 34 H 2.953479 3.063032 4.299730 4.663300 5.987361 35 H 4.923418 5.325353 6.754664 6.300169 6.963838 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840318 2.737434 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758853 4.154233 6.485942 6.219239 7.373018 43 H 3.082918 4.120040 6.095585 6.159888 7.451863 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912832 13.227970 13.598339 12.712987 11.340645 33 H 11.050877 12.175495 12.169775 11.034499 9.786391 34 H 6.960546 8.219208 8.620569 7.867103 6.541917 35 H 8.145440 8.963272 8.751281 7.671516 6.704288 36 H 6.255147 7.325407 7.327907 6.258897 4.971223 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736073 9.783906 8.717538 7.449434 43 H 8.518503 9.747289 10.032385 9.151078 7.833132 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458529 4.166984 0.000000 34 H 10.006973 5.504087 6.080875 0.000000 35 H 9.853144 7.879705 6.995912 4.191209 0.000000 36 H 8.646044 6.865142 4.864156 3.963008 5.178560 37 H 6.621966 9.745317 9.770885 5.004842 7.558336 38 H 4.582937 11.781741 11.257357 6.905175 8.589681 39 H 2.675690 14.045567 13.147773 9.024567 9.917516 40 H 2.676309 13.174798 11.220717 8.448211 7.758630 41 H 4.595884 10.705691 8.914609 6.104868 5.946237 42 H 11.092771 5.195701 2.573314 4.785296 6.272449 43 H 11.397370 4.810910 3.530615 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591473 2.279709 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590736 6.321169 4.956572 4.303199 0.000000 41 H 4.194839 4.776305 4.296273 4.955355 2.475330 42 H 2.491769 7.491310 8.824400 10.690176 8.997795 43 H 3.227708 6.971435 8.519133 10.597562 9.609825 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235676 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797138041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455656116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000011 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001297 -0.000000302 -0.000000124 2 9 -0.000000252 -0.000001660 0.000000049 3 9 -0.000001160 0.000001164 0.000000113 4 8 0.000001130 0.000000677 -0.000000104 5 1 0.000001195 0.000000765 -0.000000138 6 7 0.000000076 0.000002154 -0.000000185 7 7 0.000000847 0.000001479 0.000000016 8 7 0.000000262 0.000001712 -0.000000118 9 7 0.000000010 -0.000000088 0.000000008 10 7 -0.000000983 -0.000001945 0.000000096 11 6 0.000000709 0.000001645 0.000000112 12 6 -0.000000258 0.000001946 -0.000000006 13 6 0.000000217 0.000001732 -0.000000116 14 6 0.000000300 0.000000727 0.000000009 15 6 -0.000000197 0.000000408 -0.000000057 16 6 0.000000015 -0.000000482 0.000000092 17 6 -0.000000522 -0.000000973 0.000000083 18 6 -0.000001303 -0.000000865 0.000000138 19 6 -0.000001484 -0.000000056 0.000000140 20 6 -0.000001101 0.000000264 0.000000076 21 6 0.000000050 0.000000521 0.000000008 22 6 0.000000415 0.000000064 -0.000000037 23 6 0.000001208 -0.000000697 -0.000000165 24 6 0.000000546 -0.000000600 0.000000000 25 6 0.000000181 -0.000000863 -0.000000006 26 6 0.000000687 -0.000001241 -0.000000074 27 6 0.000000320 -0.000001489 0.000000002 28 6 -0.000000406 -0.000001442 -0.000000010 29 6 -0.000000869 -0.000001057 0.000000114 30 6 -0.000000609 -0.000000848 0.000000037 31 6 -0.000000743 -0.000001735 0.000000136 32 1 0.000001039 0.000001474 -0.000000105 33 1 -0.000000733 0.000002376 0.000000044 34 1 0.000000607 -0.000000619 -0.000000046 35 1 -0.000001628 -0.000001341 0.000000096 36 1 -0.000000408 0.000000908 0.000000026 37 1 0.000001632 -0.000001047 -0.000000149 38 1 0.000001226 -0.000001275 -0.000000114 39 1 0.000000688 -0.000001772 -0.000000058 40 1 -0.000001462 -0.000001038 0.000000156 41 1 -0.000000911 -0.000000531 0.000000093 42 1 -0.000000320 0.000001923 0.000000022 43 1 0.000000694 0.000002028 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000036 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 81 DE= -1.59D-11 DEPred=-6.02D-11 R= 2.64D-01 Trust test= 2.64D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00094 0.00172 0.00274 0.00898 0.01056 Eigenvalues --- 0.01176 0.01490 0.01575 0.01592 0.01808 Eigenvalues --- 0.01860 0.01905 0.01972 0.02052 0.02091 Eigenvalues --- 0.02103 0.02104 0.02151 0.02161 0.02193 Eigenvalues --- 0.02205 0.02212 0.02223 0.02270 0.02382 Eigenvalues --- 0.02440 0.02473 0.02548 0.02599 0.02709 Eigenvalues --- 0.02788 0.03552 0.04808 0.05356 0.05578 Eigenvalues --- 0.05857 0.05981 0.06682 0.07196 0.07663 Eigenvalues --- 0.07864 0.08356 0.09084 0.10147 0.12302 Eigenvalues --- 0.12933 0.14446 0.15663 0.15878 0.15963 Eigenvalues --- 0.15993 0.16002 0.16009 0.16046 0.16097 Eigenvalues --- 0.16609 0.17653 0.18361 0.19371 0.21122 Eigenvalues --- 0.21967 0.22278 0.22855 0.22976 0.23860 Eigenvalues --- 0.24091 0.24262 0.24510 0.24883 0.24998 Eigenvalues --- 0.25038 0.25144 0.26005 0.26969 0.27508 Eigenvalues --- 0.28488 0.29866 0.30627 0.30985 0.32210 Eigenvalues --- 0.32451 0.33182 0.34391 0.34827 0.34988 Eigenvalues --- 0.35013 0.35194 0.35207 0.35337 0.35417 Eigenvalues --- 0.35430 0.35470 0.35581 0.35715 0.35776 Eigenvalues --- 0.35981 0.36020 0.36687 0.40390 0.40627 Eigenvalues --- 0.42100 0.42556 0.44018 0.45825 0.46536 Eigenvalues --- 0.46663 0.47832 0.48666 0.48839 0.49947 Eigenvalues --- 0.50606 0.51116 0.51933 0.52476 0.53642 Eigenvalues --- 0.54571 0.56763 0.57617 0.58097 0.62354 Eigenvalues --- 0.64950 0.68057 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.02962931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68481 0.31519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 -0.00000 0.00000 0.00000 2.59876 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 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0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.528088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727194 5.241098 7.313609 2 9 0 -1.081356 8.017117 3.886860 3 9 0 3.942442 9.708334 4.066152 4 8 0 3.113874 5.632733 4.849615 5 1 0 3.282138 5.418397 3.910326 6 7 0 5.206250 7.486948 0.927408 7 7 0 4.349431 6.049171 2.434156 8 7 0 4.957292 7.084210 3.061997 9 7 0 2.067181 7.504675 8.473892 10 7 0 -0.540550 9.411097 15.373840 11 6 0 4.522837 6.339684 1.157293 12 6 0 5.457084 7.928646 2.149192 13 6 0 4.960865 7.154032 4.513255 14 6 0 3.562651 6.916485 5.054002 15 6 0 2.450268 8.030524 4.955642 16 6 0 1.092423 7.559607 4.617324 17 6 0 0.153111 8.435539 4.211267 18 6 0 0.395671 9.854119 4.353539 19 6 0 1.685381 10.264647 4.333144 20 6 0 2.693459 9.394604 4.472758 21 6 0 3.119534 7.537873 6.307039 22 6 0 2.338251 6.871702 7.369261 23 6 0 1.066907 5.465437 8.879546 24 6 0 1.345999 6.720206 9.346121 25 6 0 0.942466 7.281831 10.650007 26 6 0 0.409285 6.470512 11.659561 27 6 0 0.024125 7.012984 12.874863 28 6 0 0.174545 8.386486 13.099260 29 6 0 0.712742 9.206909 12.101796 30 6 0 1.092292 8.653146 10.889215 31 6 0 -0.220840 8.953110 14.357213 32 1 0 4.143366 5.700710 0.373306 33 1 0 5.982887 8.833435 2.414373 34 1 0 0.856111 6.508064 4.713475 35 1 0 -0.443200 10.491860 4.627471 36 1 0 3.765430 8.310132 6.711937 37 1 0 0.508844 4.673447 9.356963 38 1 0 0.301127 5.402512 11.506931 39 1 0 -0.386403 6.377577 13.651141 40 1 0 0.829896 10.270138 12.277786 41 1 0 1.509445 9.282297 10.112228 42 1 0 5.360748 8.120052 4.807273 43 1 0 5.603798 6.363910 4.908961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228464 0.000000 3 F 5.950587 5.303858 0.000000 4 O 2.854387 4.920583 4.232123 0.000000 5 H 3.745880 5.078777 4.343252 0.978016 0.000000 6 N 7.611257 6.969464 4.047652 4.816623 4.108395 7 N 5.598051 5.956224 4.027223 2.744898 1.927711 8 N 5.648610 6.165711 2.987353 2.949670 2.510127 9 N 2.566248 5.587194 5.272654 4.211308 5.162829 10 N 9.354084 11.583884 12.167554 11.763935 12.726616 11 C 6.850017 6.455331 4.488444 4.014748 3.157102 12 C 6.914203 6.765983 3.022609 4.249017 3.759433 13 C 4.685928 6.135610 2.785955 2.416375 2.488790 14 C 3.358816 4.913290 2.985717 1.375207 1.905505 15 C 3.723404 3.689830 2.415123 2.490184 2.933922 16 C 3.612253 2.338420 3.611568 2.802333 3.143164 17 C 4.722998 1.343215 4.000011 4.126660 4.357123 18 C 5.640472 2.402910 3.561379 5.045277 5.310721 19 C 5.841315 3.592408 2.339891 4.874625 5.120014 20 C 5.124033 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871799 3.226399 2.398683 3.203569 22 C 1.742228 5.013263 4.640090 2.912946 3.868753 23 C 1.714196 6.004417 7.031332 4.523097 5.440828 24 C 2.542474 6.113719 6.599128 4.952428 5.915336 25 C 3.988977 7.097651 7.631180 6.409296 7.373584 26 C 4.704853 8.064049 8.979229 7.375096 8.331319 27 C 6.080096 9.111233 10.010569 8.709549 9.670588 28 C 6.765940 9.304947 9.876303 9.180384 10.144121 29 C 6.299484 8.492324 8.674904 8.434115 9.383752 30 C 4.982984 7.359501 7.469334 7.048862 7.997744 31 C 8.196721 10.547268 11.126959 10.608470 11.571625 32 H 7.363215 6.708839 5.453305 4.593671 3.651291 33 H 7.417434 7.262102 2.767172 4.940257 4.603738 34 H 3.020709 2.591199 4.492904 2.425331 2.778134 35 H 6.284620 2.660847 4.490306 6.026047 6.335019 36 H 3.733013 5.617673 2.997746 3.325844 4.055210 37 H 2.445793 6.605368 8.070462 5.293637 6.157269 38 H 4.432118 8.173916 9.336191 7.230795 8.160581 39 H 6.776665 9.925333 11.031992 9.501242 10.452832 40 H 7.123162 8.895877 8.799687 9.049851 9.978339 41 H 4.920465 6.860622 6.531157 6.602167 7.519026 42 H 5.269992 6.508338 2.254660 3.352163 3.524780 43 H 4.697989 6.961973 3.828264 2.595740 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173340 6.618578 6.149645 0.000000 10 N 15.666124 14.235515 13.682914 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400704 12 C 1.323167 2.200120 1.340179 7.188395 14.596595 13 C 3.609618 2.432535 1.452941 4.917621 12.381931 14 C 4.478350 2.869643 2.437465 3.778630 11.382373 15 C 4.910965 3.726993 3.281246 3.577898 10.926565 16 C 5.526693 4.201874 4.193120 3.978226 11.036179 17 C 6.100636 5.144121 5.121237 4.764466 11.226572 18 C 6.362667 5.813250 5.490798 5.029029 11.068867 19 C 5.631267 5.336062 4.736708 4.990893 11.295145 20 C 4.745817 4.253242 3.528896 4.469130 11.370694 21 C 5.770391 4.327599 3.756789 2.409107 9.955504 22 C 7.078235 5.392279 5.045499 1.301669 8.877460 23 C 9.190058 7.256636 7.183272 2.307292 7.767110 24 C 9.293232 7.566119 7.257007 1.377055 6.865374 25 C 10.618420 8.979258 8.586953 2.459699 5.389593 26 C 11.799285 10.040438 9.745722 3.737192 4.831676 27 C 13.031529 11.342203 10.983330 4.876924 3.509229 28 C 13.201560 11.689190 11.194518 5.074810 2.595169 29 C 12.166217 10.800930 10.209800 4.230106 3.509801 30 C 10.840769 9.427496 8.869336 2.846609 4.832445 31 C 14.558935 13.095020 12.565339 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554784 16.146890 33 H 2.151106 3.228110 2.128626 7.335948 14.520218 34 H 5.849464 4.196327 4.458588 4.074390 11.136500 35 H 7.391634 6.893289 6.574808 5.479072 10.801017 36 H 6.017838 4.873645 4.030568 2.576295 9.735612 37 H 10.051806 8.035421 8.076327 3.350236 7.729771 38 H 11.846156 9.956012 9.789018 4.091132 5.632954 39 H 13.942806 12.180178 11.882103 5.839036 3.491948 40 H 12.479170 11.273897 10.588498 4.862948 3.493082 41 H 10.062334 8.801785 8.150153 2.480958 5.648330 42 H 3.934215 3.308021 2.069235 4.966927 12.171460 43 H 4.155962 2.792340 2.085204 5.149538 12.512076 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612654 1.517840 0.000000 15 C 4.645637 4.114303 2.695745 1.577389 0.000000 16 C 5.022725 5.027737 3.891036 2.589657 1.476470 17 C 5.728339 5.713250 4.984772 3.826577 2.448481 18 C 6.292912 5.846750 5.306314 4.376083 2.812364 19 C 5.791591 4.944926 4.520748 3.905633 2.442102 20 C 4.865334 3.896873 3.187935 2.689687 1.467322 21 C 5.470357 4.785869 2.599134 1.467167 1.586473 22 C 6.606361 6.171983 3.887748 2.619463 2.679734 23 C 8.505348 8.404685 6.089233 4.792605 4.887779 24 C 8.791701 8.375986 6.050789 4.834703 4.713030 25 C 10.189127 9.646968 7.336456 6.189840 5.937996 26 C 11.279897 10.865246 8.500222 7.333214 7.179261 27 C 12.569534 12.058006 9.711219 8.584658 8.344796 28 C 12.872747 12.166299 9.906931 8.852477 8.463104 29 C 11.938172 11.099418 8.935704 7.939737 7.447845 30 C 10.575020 9.796138 7.606975 6.570265 6.118745 31 C 14.267808 13.502745 11.268995 10.247555 9.817103 32 H 1.080241 3.137408 4.463141 4.870755 5.412247 33 H 3.151315 1.079551 2.875801 4.062005 4.425168 34 H 5.110740 5.455507 4.160092 2.758283 2.217626 35 H 7.344674 6.893859 6.352799 5.386286 3.812877 36 H 5.942256 4.881175 2.756780 2.175344 2.211878 37 H 9.280252 9.329168 7.031024 5.733449 5.866065 38 H 11.216779 10.978731 8.584432 7.387147 7.378661 39 H 13.423797 12.994114 10.615890 9.476088 9.294657 40 H 12.359274 11.379010 9.330753 8.420094 7.826574 41 H 9.895977 8.990337 6.913053 5.949653 5.389106 42 H 4.146585 2.666705 1.086070 2.177752 2.915635 43 H 3.904367 3.175886 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639089 3.741354 4.074382 3.659010 2.644537 22 C 3.098138 4.146487 4.665084 4.599601 3.857582 23 C 4.748972 5.607973 6.340018 6.639631 6.124035 24 C 4.809409 5.543651 5.970796 6.148836 5.719941 25 C 6.040936 6.588740 6.823573 7.025089 6.759304 26 C 7.158625 7.707402 8.051518 8.348670 8.088134 27 C 8.344280 8.780558 8.990165 9.289459 9.131967 28 C 8.571433 8.888154 8.870765 9.091474 9.043106 29 C 7.673010 7.947871 7.781703 7.900431 7.884205 30 C 6.366509 6.747177 6.681517 6.777224 6.654654 31 C 9.926326 10.166019 10.063071 10.287652 10.314577 32 H 5.547562 6.175060 6.865732 6.523153 5.705488 33 H 5.512919 6.113382 6.001595 4.919208 3.920739 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395216 4.393314 3.715561 2.709082 37 H 5.579845 6.384204 7.203223 7.608188 7.135638 38 H 7.262637 7.902397 8.425958 8.776089 8.434432 39 H 9.230058 9.676647 9.957078 10.306633 10.140548 40 H 8.130103 8.300152 7.947032 7.990571 8.072043 41 H 5.773693 6.113753 5.893214 5.864621 5.763516 42 H 4.309151 5.251118 5.278717 4.281636 2.975032 43 H 4.676244 5.872684 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093784 4.721074 3.028387 2.508344 1.400615 27 C 7.279655 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309444 5.209109 4.270228 2.794424 29 C 6.492883 5.521988 4.950448 3.765429 2.422063 30 C 5.133213 4.137153 3.768408 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229638 32 H 6.295442 7.319362 9.048540 9.453890 10.879167 33 H 5.003012 6.456213 8.792538 8.603232 9.779519 34 H 2.953479 3.063033 4.299727 4.663303 5.987368 35 H 4.923420 5.325357 6.754665 6.300179 6.963856 36 H 1.085130 2.130257 4.480272 3.914133 4.953273 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288248 4.840321 2.737431 2.738097 2.162748 39 H 8.220323 6.865123 5.070723 4.653151 3.404464 40 H 6.953957 6.157769 5.889767 4.632822 3.404749 41 H 4.484959 3.744563 4.035314 2.679169 2.147681 42 H 2.758853 4.154233 6.485943 6.219238 7.373016 43 H 3.082918 4.120040 6.095587 6.159886 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912830 13.227968 13.598340 12.712989 11.340647 33 H 11.050881 12.175498 12.169775 11.034495 9.786387 34 H 6.960544 8.219209 8.620579 7.867122 6.541935 35 H 8.145444 8.963283 8.751309 7.671560 6.704330 36 H 6.255150 7.325408 7.327904 6.258889 4.971215 37 H 2.922552 4.252529 5.282348 5.303580 4.304209 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613468 9.736075 9.783902 8.717527 7.449424 43 H 8.518506 9.747289 10.032378 9.151063 7.833118 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458529 4.166984 0.000000 34 H 10.006985 5.504083 6.080876 0.000000 35 H 9.853176 7.879698 6.995911 4.191210 0.000000 36 H 8.646040 6.865141 4.864157 3.963008 5.178562 37 H 6.621967 9.745313 9.770886 5.004837 7.558334 38 H 4.582936 11.781737 11.257364 6.905164 8.589671 39 H 2.675690 14.045564 13.147778 9.024563 9.917518 40 H 2.676309 13.174802 11.220711 8.448235 7.758688 41 H 4.595884 10.705695 8.914603 6.104895 5.946295 42 H 11.092766 5.195701 2.573314 4.785296 6.272449 43 H 11.397361 4.810911 3.530614 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591480 2.279702 0.000000 39 H 8.314147 4.705900 2.453791 0.000000 40 H 6.590725 6.321173 4.956572 4.303199 0.000000 41 H 4.194824 4.776309 4.296273 4.955355 2.475330 42 H 2.491770 7.491311 8.824409 10.690181 8.997780 43 H 3.227709 6.971438 8.519144 10.597566 9.609804 41 42 43 41 H 0.000000 42 H 6.657769 0.000000 43 H 7.235655 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258673 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795842637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454360765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000009 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1327 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2928 1785. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001292 -0.000000293 -0.000000095 2 9 -0.000000214 -0.000001668 0.000000053 3 9 -0.000001163 0.000001131 0.000000098 4 8 0.000001113 0.000000752 -0.000000072 5 1 0.000001230 0.000000774 -0.000000149 6 7 0.000000082 0.000002031 -0.000000003 7 7 0.000000849 0.000001482 -0.000000124 8 7 0.000000302 0.000001819 -0.000000086 9 7 0.000000019 -0.000000130 -0.000000006 10 7 -0.000001036 -0.000001913 0.000000186 11 6 0.000000573 0.000001528 -0.000000033 12 6 -0.000000213 0.000002096 0.000000086 13 6 0.000000140 0.000001687 -0.000000007 14 6 0.000000272 0.000000796 -0.000000124 15 6 -0.000000071 0.000000367 -0.000000044 16 6 -0.000000032 -0.000000479 0.000000013 17 6 -0.000000574 -0.000000910 0.000000021 18 6 -0.000001185 -0.000000890 0.000000151 19 6 -0.000001522 -0.000000229 0.000000153 20 6 -0.000001195 0.000000503 0.000000085 21 6 0.000000135 0.000000472 0.000000047 22 6 0.000000375 0.000000086 -0.000000059 23 6 0.000001269 -0.000000697 -0.000000138 24 6 0.000000450 -0.000000595 -0.000000011 25 6 0.000000202 -0.000000838 -0.000000032 26 6 0.000000695 -0.000001222 -0.000000026 27 6 0.000000402 -0.000001251 0.000000084 28 6 -0.000000476 -0.000001439 0.000000160 29 6 -0.000001031 -0.000001180 0.000000235 30 6 -0.000000627 -0.000000834 0.000000050 31 6 -0.000000596 -0.000001878 -0.000000276 32 1 0.000001029 0.000001453 -0.000000133 33 1 -0.000000706 0.000002378 0.000000041 34 1 0.000000586 -0.000000669 -0.000000063 35 1 -0.000001623 -0.000001345 0.000000193 36 1 -0.000000385 0.000000921 0.000000032 37 1 0.000001647 -0.000001062 -0.000000130 38 1 0.000001313 -0.000001334 -0.000000094 39 1 0.000000773 -0.000001788 -0.000000065 40 1 -0.000001534 -0.000001027 0.000000101 41 1 -0.000000970 -0.000000515 0.000000049 42 1 -0.000000308 0.000001895 0.000000003 43 1 0.000000715 0.000002016 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000079 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 82 DE= -3.50D-11 DEPred=-6.53D-12 R= 5.36D+00 Trust test= 5.36D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00169 0.00229 0.00268 0.00833 0.01072 Eigenvalues --- 0.01217 0.01443 0.01551 0.01582 0.01807 Eigenvalues --- 0.01865 0.01901 0.01978 0.02049 0.02083 Eigenvalues --- 0.02100 0.02104 0.02151 0.02160 0.02191 Eigenvalues --- 0.02205 0.02212 0.02222 0.02282 0.02372 Eigenvalues --- 0.02441 0.02474 0.02549 0.02584 0.02694 Eigenvalues --- 0.02720 0.03533 0.04563 0.05378 0.05517 Eigenvalues --- 0.05825 0.05927 0.06629 0.07101 0.07606 Eigenvalues --- 0.07736 0.08336 0.09063 0.10005 0.12262 Eigenvalues --- 0.13005 0.14086 0.15625 0.15873 0.15962 Eigenvalues --- 0.15992 0.16002 0.16008 0.16043 0.16095 Eigenvalues --- 0.16521 0.17606 0.18328 0.19366 0.21120 Eigenvalues --- 0.21967 0.22252 0.22798 0.22969 0.23871 Eigenvalues --- 0.24099 0.24267 0.24441 0.24827 0.24992 Eigenvalues --- 0.25015 0.25186 0.25994 0.26877 0.27481 Eigenvalues --- 0.28566 0.29769 0.30507 0.31043 0.32141 Eigenvalues --- 0.32304 0.33187 0.34373 0.34751 0.34986 Eigenvalues --- 0.35068 0.35195 0.35208 0.35338 0.35414 Eigenvalues --- 0.35432 0.35467 0.35583 0.35719 0.35769 Eigenvalues --- 0.35983 0.36022 0.36622 0.40240 0.40519 Eigenvalues --- 0.42099 0.42552 0.43262 0.45820 0.46428 Eigenvalues --- 0.46649 0.47835 0.48377 0.48716 0.49967 Eigenvalues --- 0.50502 0.51088 0.51679 0.52478 0.53597 Eigenvalues --- 0.54551 0.56751 0.57585 0.58075 0.62279 Eigenvalues --- 0.64981 0.67424 1.28410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.81198814D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13723 0.86277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.898738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727208 5.241091 7.313614 2 9 0 -1.081352 8.017133 3.886877 3 9 0 3.942454 9.708331 4.066164 4 8 0 3.113870 5.632731 4.849612 5 1 0 3.282131 5.418397 3.910322 6 7 0 5.206235 7.486950 0.927403 7 7 0 4.349421 6.049170 2.434149 8 7 0 4.957287 7.084206 3.061992 9 7 0 2.067186 7.504672 8.473892 10 7 0 -0.540574 9.411103 15.373827 11 6 0 4.522821 6.339687 1.157287 12 6 0 5.457077 7.928644 2.149187 13 6 0 4.960866 7.154023 4.513249 14 6 0 3.562654 6.916480 5.054001 15 6 0 2.450274 8.030525 4.955649 16 6 0 1.092427 7.559615 4.617336 17 6 0 0.153118 8.435550 4.211281 18 6 0 0.395685 9.854129 4.353550 19 6 0 1.685396 10.264653 4.333153 20 6 0 2.693470 9.394605 4.472767 21 6 0 3.119544 7.537867 6.307042 22 6 0 2.338260 6.871697 7.369264 23 6 0 1.066918 5.465432 8.879550 24 6 0 1.346005 6.720203 9.346122 25 6 0 0.942467 7.281830 10.650005 26 6 0 0.409303 6.470508 11.659567 27 6 0 0.024137 7.012982 12.874866 28 6 0 0.174533 8.386489 13.099252 29 6 0 0.712714 9.206913 12.101782 30 6 0 1.092270 8.653149 10.889203 31 6 0 -0.220859 8.953114 14.357203 32 1 0 4.143346 5.700716 0.373300 33 1 0 5.982882 8.833431 2.414368 34 1 0 0.856110 6.508072 4.713489 35 1 0 -0.443184 10.491874 4.627481 36 1 0 3.765445 8.310121 6.711939 37 1 0 0.508855 4.673442 9.356968 38 1 0 0.301165 5.402505 11.506944 39 1 0 -0.386378 6.377574 13.651150 40 1 0 0.829850 10.270146 12.277764 41 1 0 1.509410 9.282302 10.112211 42 1 0 5.360755 8.120041 4.807270 43 1 0 5.603798 6.363896 4.908950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228474 0.000000 3 F 5.950587 5.303860 0.000000 4 O 2.854386 4.920581 4.232123 0.000000 5 H 3.745881 5.078776 4.343254 0.978016 0.000000 6 N 7.611256 6.969458 4.047654 4.816622 4.108394 7 N 5.598051 5.956223 4.027227 2.744898 1.927710 8 N 5.648608 6.165708 2.987354 2.949670 2.510126 9 N 2.566248 5.587183 5.272647 4.211309 5.162830 10 N 9.354083 11.583851 12.167544 11.763935 12.726615 11 C 6.850017 6.455328 4.488447 4.014747 3.157101 12 C 6.914201 6.765978 3.022609 4.249015 3.759432 13 C 4.685926 6.135609 2.785953 2.416374 2.488789 14 C 3.358815 4.913289 2.985717 1.375207 1.905505 15 C 3.723408 3.689829 2.415122 2.490185 2.933924 16 C 3.612259 2.338420 3.611569 2.802332 3.143166 17 C 4.723007 1.343215 4.000013 4.126659 4.357122 18 C 5.640483 2.402910 3.561379 5.045276 5.310720 19 C 5.841325 3.592409 2.339891 4.874626 5.120015 20 C 5.124037 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871799 3.226396 2.398683 3.203569 22 C 1.742228 5.013262 4.640086 2.912946 3.868753 23 C 1.714196 6.004417 7.031329 4.523097 5.440828 24 C 2.542474 6.113709 6.599122 4.952428 5.915336 25 C 3.988977 7.097634 7.631172 6.409296 7.373584 26 C 4.704853 8.064044 8.979222 7.375096 8.331319 27 C 6.080096 9.111222 10.010562 8.709549 9.670588 28 C 6.765939 9.304919 9.876294 9.180384 10.144120 29 C 6.299484 8.492285 8.674895 8.434116 9.383751 30 C 4.982984 7.359464 7.469326 7.048863 7.997744 31 C 8.196720 10.547237 11.126949 10.608470 11.571624 32 H 7.363216 6.708836 5.453310 4.593671 3.651290 33 H 7.417431 7.262096 2.767169 4.940255 4.603737 34 H 3.020712 2.591199 4.492906 2.425331 2.778138 35 H 6.284635 2.660845 4.490306 6.026048 6.335019 36 H 3.733011 5.617674 2.997741 3.325844 4.055210 37 H 2.445793 6.605371 8.070460 5.293637 6.157270 38 H 4.432118 8.173925 9.336184 7.230795 8.160581 39 H 6.776665 9.925329 11.031984 9.501242 10.452832 40 H 7.123161 8.895827 8.799677 9.049851 9.978338 41 H 4.920464 6.860574 6.531147 6.602167 7.519024 42 H 5.269989 6.508338 2.254658 3.352163 3.524780 43 H 4.697984 6.961972 3.828263 2.595740 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173338 6.618578 6.149646 0.000000 10 N 15.666121 14.235516 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400701 12 C 1.323167 2.200120 1.340179 7.188394 14.596596 13 C 3.609618 2.432534 1.452940 4.917624 12.381938 14 C 4.478350 2.869644 2.437465 3.778630 11.382373 15 C 4.910963 3.726994 3.281245 3.577893 10.926555 16 C 5.526691 4.201876 4.193120 3.978216 11.036159 17 C 6.100631 5.144120 5.121234 4.764457 11.226547 18 C 6.362658 5.813247 5.490794 5.029024 11.068846 19 C 5.631259 5.336061 4.736705 4.990889 11.295130 20 C 4.745813 4.253242 3.528895 4.469125 11.370683 21 C 5.770389 4.327599 3.756788 2.409108 9.955505 22 C 7.078234 5.392279 5.045499 1.301669 8.877460 23 C 9.190056 7.256636 7.183271 2.307292 7.767109 24 C 9.293229 7.566119 7.257007 1.377055 6.865374 25 C 10.618418 8.979258 8.586954 2.459699 5.389593 26 C 11.799282 10.040437 9.745721 3.737191 4.831676 27 C 13.031526 11.342203 10.983330 4.876923 3.509229 28 C 13.201558 11.689190 11.194520 5.074810 2.595169 29 C 12.166214 10.800931 10.209804 4.230107 3.509801 30 C 10.840766 9.427496 8.869340 2.846610 4.832445 31 C 14.558932 13.095020 12.565341 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554782 16.146885 33 H 2.151106 3.228110 2.128626 7.335946 14.520219 34 H 5.849465 4.196332 4.458590 4.074377 11.136477 35 H 7.391623 6.893286 6.574805 5.479070 10.800996 36 H 6.017836 4.873645 4.030568 2.576298 9.735618 37 H 10.051805 8.035421 8.076327 3.350236 7.729769 38 H 11.846153 9.956011 9.789015 4.091130 5.632954 39 H 13.942804 12.180178 11.882102 5.839034 3.491947 40 H 12.479168 11.273897 10.588504 4.862950 3.493083 41 H 10.062331 8.801786 8.150158 2.480961 5.648330 42 H 3.934215 3.308021 2.069235 4.966930 12.171469 43 H 4.155963 2.792339 2.085204 5.149544 12.512091 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612653 1.517840 0.000000 15 C 4.645636 4.114300 2.695745 1.577390 0.000000 16 C 5.022725 5.027734 3.891036 2.589657 1.476470 17 C 5.728336 5.713245 4.984771 3.826577 2.448481 18 C 6.292905 5.846742 5.306313 4.376083 2.812364 19 C 5.791586 4.944919 4.520748 3.905635 2.442103 20 C 4.865333 3.896869 3.187935 2.689687 1.467321 21 C 5.470356 4.785867 2.599133 1.467167 1.586474 22 C 6.606361 6.171982 3.887748 2.619463 2.679733 23 C 8.505347 8.404683 6.089232 4.792604 4.887779 24 C 8.791699 8.375984 6.050791 4.834703 4.713026 25 C 10.189125 9.646967 7.336459 6.189840 5.937990 26 C 11.279895 10.865243 8.500222 7.333213 7.179257 27 C 12.569532 12.058004 9.711221 8.584657 8.344791 28 C 12.872744 12.166299 9.906937 8.852477 8.463096 29 C 11.938169 11.099419 8.935714 7.939739 7.447834 30 C 10.575017 9.796139 7.606984 6.570266 6.118734 31 C 14.267806 13.502746 11.269002 10.247556 9.817094 32 H 1.080241 3.137408 4.463141 4.870755 5.412248 33 H 3.151315 1.079551 2.875801 4.062003 4.425165 34 H 5.110744 5.455508 4.160093 2.758283 2.217626 35 H 7.344666 6.893850 6.352799 5.386288 3.812878 36 H 5.942255 4.881173 2.756779 2.175344 2.211878 37 H 9.280251 9.329167 7.031024 5.733448 5.866066 38 H 11.216778 10.978726 8.584428 7.387144 7.378661 39 H 13.423795 12.994111 10.615890 9.476087 9.294653 40 H 12.359270 11.379013 9.330766 8.420097 7.826560 41 H 9.895974 8.990340 6.913066 5.949656 5.389091 42 H 4.146585 2.666705 1.086070 2.177752 2.915635 43 H 3.904366 3.175887 1.092813 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783812 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338914 0.000000 21 C 2.639088 3.741355 4.074385 3.659014 2.644538 22 C 3.098135 4.146486 4.665087 4.599604 3.857582 23 C 4.748971 5.607974 6.340023 6.639636 6.124035 24 C 4.809400 5.543644 5.970794 6.148835 5.719937 25 C 6.040923 6.588726 6.823565 7.025083 6.759297 26 C 7.158619 7.707398 8.051519 8.348670 8.088131 27 C 8.344271 8.780549 8.990160 9.289456 9.131962 28 C 8.571415 8.888133 8.870749 9.091463 9.043096 29 C 7.672986 7.947840 7.781677 7.900412 7.884193 30 C 6.366486 6.747148 6.681493 6.777207 6.654642 31 C 9.926307 10.165996 10.063052 10.287639 10.314567 32 H 5.547563 6.175057 6.865726 6.523150 5.705487 33 H 5.512915 6.113375 6.001585 4.919199 3.920734 34 H 1.082050 2.112245 3.396710 3.865782 3.430147 35 H 3.310038 2.181116 1.088788 2.160813 3.326641 36 H 3.477880 4.395217 4.393318 3.715565 2.709082 37 H 5.579844 6.384208 7.203230 7.608194 7.135639 38 H 7.262639 7.902404 8.425968 8.776096 8.434432 39 H 9.230053 9.676644 9.957079 10.306633 10.140545 40 H 8.130073 8.300112 7.946995 7.990546 8.072027 41 H 5.773662 6.113714 5.893178 5.864597 5.763500 42 H 4.309151 5.251118 5.278716 4.281637 2.975032 43 H 4.676244 5.872683 6.294016 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295442 7.319361 9.048539 9.453888 10.879164 33 H 5.003009 6.456211 8.792536 8.603230 9.779518 34 H 2.953476 3.063027 4.299721 4.663291 5.987351 35 H 4.923425 5.325363 6.754674 6.300181 6.963850 36 H 1.085130 2.130258 4.480272 3.914134 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737433 2.738096 2.162747 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035313 2.679169 2.147681 42 H 2.758853 4.154233 6.485942 6.219240 7.373020 43 H 3.082918 4.120041 6.095587 6.159890 7.451867 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912828 13.227966 13.598335 12.712984 11.340642 33 H 11.050877 12.175496 12.169775 11.034498 9.786390 34 H 6.960534 8.219196 8.620558 7.867094 6.541909 35 H 8.145450 8.963283 8.751293 7.671532 6.704304 36 H 6.255149 7.325409 7.327909 6.258898 4.971224 37 H 2.922553 4.252529 5.282346 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736076 9.783909 8.717539 7.449436 43 H 8.518507 9.747294 10.032390 9.151081 7.833134 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458530 4.166984 0.000000 34 H 10.006962 5.504088 6.080875 0.000000 35 H 9.853157 7.879690 6.995901 4.191210 0.000000 36 H 8.646046 6.865141 4.864155 3.963005 5.178569 37 H 6.621965 9.745312 9.770884 5.004833 7.558345 38 H 4.582937 11.781737 11.257358 6.905163 8.589689 39 H 2.675690 14.045563 13.147774 9.024554 9.917524 40 H 2.676309 13.174795 11.220716 8.448203 7.758647 41 H 4.595884 10.705688 8.914607 6.104862 5.946256 42 H 11.092774 5.195701 2.573314 4.785296 6.272450 43 H 11.397374 4.810910 3.530616 4.753897 7.327034 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591475 2.279707 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590737 6.321170 4.956572 4.303199 0.000000 41 H 4.194839 4.776305 4.296273 4.955355 2.475330 42 H 2.491769 7.491310 8.824403 10.690180 8.997796 43 H 3.227709 6.971437 8.519138 10.597568 9.609827 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235677 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799794355 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458312384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000003 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2868 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3395 2645. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001286 -0.000000296 -0.000000105 2 9 -0.000000310 -0.000001689 0.000000031 3 9 -0.000001174 0.000001135 0.000000062 4 8 0.000001102 0.000000658 -0.000000123 5 1 0.000001219 0.000000805 -0.000000077 6 7 0.000000065 0.000002001 -0.000000010 7 7 0.000000829 0.000001462 -0.000000159 8 7 0.000000305 0.000001819 -0.000000093 9 7 0.000000115 -0.000000187 -0.000000031 10 7 -0.000000983 -0.000001952 0.000000113 11 6 0.000000604 0.000001524 -0.000000057 12 6 -0.000000196 0.000002142 0.000000101 13 6 0.000000159 0.000001692 0.000000006 14 6 0.000000273 0.000000921 -0.000000128 15 6 -0.000000225 0.000000168 0.000000084 16 6 -0.000000021 -0.000000443 -0.000000036 17 6 -0.000000353 -0.000001048 0.000000034 18 6 -0.000001277 -0.000000754 0.000000102 19 6 -0.000001632 -0.000000217 0.000000114 20 6 -0.000000986 0.000000502 0.000000162 21 6 0.000000050 0.000000553 0.000000051 22 6 0.000000385 0.000000153 -0.000000041 23 6 0.000001228 -0.000000735 -0.000000119 24 6 0.000000452 -0.000000541 -0.000000050 25 6 0.000000181 -0.000000859 -0.000000006 26 6 0.000000635 -0.000001229 -0.000000061 27 6 0.000000347 -0.000001444 0.000000007 28 6 -0.000000417 -0.000001448 0.000000050 29 6 -0.000000907 -0.000001092 0.000000149 30 6 -0.000000561 -0.000000839 0.000000055 31 6 -0.000000726 -0.000001737 0.000000043 32 1 0.000001037 0.000001443 -0.000000121 33 1 -0.000000703 0.000002368 0.000000048 34 1 0.000000600 -0.000000596 -0.000000084 35 1 -0.000001605 -0.000001358 0.000000225 36 1 -0.000000395 0.000000898 0.000000028 37 1 0.000001649 -0.000001065 -0.000000137 38 1 0.000001244 -0.000001288 -0.000000106 39 1 0.000000704 -0.000001779 -0.000000060 40 1 -0.000001470 -0.000001032 0.000000141 41 1 -0.000000926 -0.000000530 0.000000080 42 1 -0.000000297 0.000001887 0.000000005 43 1 0.000000697 0.000002027 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000029 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 83 DE= 3.32D-11 DEPred=-2.90D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00101 0.00177 0.00289 0.00945 0.01065 Eigenvalues --- 0.01195 0.01471 0.01564 0.01587 0.01807 Eigenvalues --- 0.01865 0.01904 0.02006 0.02060 0.02089 Eigenvalues --- 0.02104 0.02151 0.02155 0.02179 0.02198 Eigenvalues --- 0.02206 0.02212 0.02222 0.02280 0.02372 Eigenvalues --- 0.02444 0.02486 0.02559 0.02592 0.02723 Eigenvalues --- 0.02774 0.03545 0.04900 0.05389 0.05554 Eigenvalues --- 0.05857 0.06000 0.06663 0.07191 0.07671 Eigenvalues --- 0.07738 0.08321 0.09049 0.09919 0.12270 Eigenvalues --- 0.12961 0.14330 0.15649 0.15869 0.15966 Eigenvalues --- 0.15996 0.16002 0.16009 0.16043 0.16093 Eigenvalues --- 0.16564 0.17675 0.18320 0.19371 0.21157 Eigenvalues --- 0.21968 0.22210 0.22846 0.22969 0.23880 Eigenvalues --- 0.24097 0.24277 0.24520 0.24866 0.24999 Eigenvalues --- 0.25014 0.25224 0.25998 0.26968 0.27503 Eigenvalues --- 0.28550 0.29973 0.30659 0.30994 0.31949 Eigenvalues --- 0.32335 0.33204 0.34396 0.34775 0.34989 Eigenvalues --- 0.35080 0.35195 0.35213 0.35336 0.35416 Eigenvalues --- 0.35435 0.35467 0.35582 0.35684 0.35773 Eigenvalues --- 0.35983 0.36025 0.36443 0.40338 0.40673 Eigenvalues --- 0.42094 0.42559 0.43944 0.45827 0.46544 Eigenvalues --- 0.46655 0.47833 0.48544 0.48875 0.49971 Eigenvalues --- 0.50610 0.51116 0.51671 0.52487 0.53566 Eigenvalues --- 0.54564 0.56740 0.57632 0.58105 0.62235 Eigenvalues --- 0.64786 0.67191 1.28370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.18321663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91607 0.08393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.248588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727204 5.241091 7.313612 2 9 0 -1.081360 8.017135 3.886888 3 9 0 3.942444 9.708330 4.066144 4 8 0 3.113869 5.632731 4.849609 5 1 0 3.282130 5.418398 3.910319 6 7 0 5.206254 7.486944 0.927403 7 7 0 4.349422 6.049172 2.434148 8 7 0 4.957291 7.084206 3.061992 9 7 0 2.067184 7.504672 8.473890 10 7 0 -0.540571 9.411105 15.373826 11 6 0 4.522832 6.339685 1.157286 12 6 0 5.457091 7.928639 2.149188 13 6 0 4.960864 7.154026 4.513249 14 6 0 3.562651 6.916481 5.053998 15 6 0 2.450272 8.030524 4.955645 16 6 0 1.092423 7.559614 4.617333 17 6 0 0.153111 8.435550 4.211289 18 6 0 0.395678 9.854129 4.353569 19 6 0 1.685388 10.264652 4.333164 20 6 0 2.693465 9.394605 4.472764 21 6 0 3.119541 7.537867 6.307039 22 6 0 2.338257 6.871697 7.369261 23 6 0 1.066916 5.465432 8.879548 24 6 0 1.346003 6.720203 9.346120 25 6 0 0.942467 7.281830 10.650003 26 6 0 0.409303 6.470509 11.659566 27 6 0 0.024138 7.012983 12.874865 28 6 0 0.174534 8.386490 13.099251 29 6 0 0.712715 9.206914 12.101780 30 6 0 1.092270 8.653150 10.889201 31 6 0 -0.220856 8.953116 14.357201 32 1 0 4.143357 5.700715 0.373297 33 1 0 5.982901 8.833423 2.414370 34 1 0 0.856109 6.508070 4.713478 35 1 0 -0.443188 10.491872 4.627515 36 1 0 3.765441 8.310122 6.711937 37 1 0 0.508853 4.673442 9.356967 38 1 0 0.301164 5.402505 11.506944 39 1 0 -0.386376 6.377575 13.651149 40 1 0 0.829851 10.270147 12.277762 41 1 0 1.509410 9.282302 10.112209 42 1 0 5.360751 8.120044 4.807268 43 1 0 5.603797 6.363901 4.908954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228468 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854388 4.920585 4.232123 0.000000 5 H 3.745882 5.078782 4.343250 0.978016 0.000000 6 N 7.611262 6.969487 4.047650 4.816625 4.108396 7 N 5.598052 5.956234 4.027218 2.744898 1.927711 8 N 5.648611 6.165721 2.987351 2.949671 2.510127 9 N 2.566248 5.587176 5.272659 4.211309 5.162830 10 N 9.354083 11.583840 12.167556 11.763936 12.726616 11 C 6.850021 6.455349 4.488439 4.014749 3.157103 12 C 6.914206 6.766002 3.022611 4.249018 3.759435 13 C 4.685926 6.135614 2.785957 2.416375 2.488790 14 C 3.358817 4.913290 2.985719 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933922 16 C 3.612258 2.338420 3.611566 2.802333 3.143166 17 C 4.723001 1.343215 4.000010 4.126662 4.357127 18 C 5.640473 2.402911 3.561379 5.045277 5.310724 19 C 5.841316 3.592407 2.339892 4.874624 5.120015 20 C 5.124037 4.060786 1.350448 3.804004 4.058706 21 C 2.868269 4.871796 3.226405 2.398683 3.203569 22 C 1.742228 5.013255 4.640095 2.912947 3.868754 23 C 1.714196 6.004409 7.031337 4.523098 5.440830 24 C 2.542474 6.113701 6.599133 4.952429 5.915337 25 C 3.988977 7.097624 7.631184 6.409298 7.373585 26 C 4.704854 8.064034 8.979233 7.375098 8.331321 27 C 6.080097 9.111211 10.010573 8.709551 9.670590 28 C 6.765940 9.304908 9.876306 9.180385 10.144121 29 C 6.299484 8.492274 8.674907 8.434116 9.383751 30 C 4.982984 7.359454 7.469338 7.048863 7.997744 31 C 8.196720 10.547226 11.126962 10.608471 11.571625 32 H 7.363220 6.708859 5.453299 4.593673 3.651292 33 H 7.417437 7.262122 2.767180 4.940259 4.603740 34 H 3.020717 2.591199 4.492902 2.425331 2.778134 35 H 6.284617 2.660848 4.490306 6.026046 6.335022 36 H 3.733011 5.617670 2.997755 3.325844 4.055210 37 H 2.445793 6.605363 8.070468 5.293639 6.157272 38 H 4.432119 8.173916 9.336195 7.230797 8.160583 39 H 6.776666 9.925318 11.031996 9.501243 10.452834 40 H 7.123161 8.895816 8.799689 9.049852 9.978338 41 H 4.920463 6.860565 6.531160 6.602167 7.519024 42 H 5.269989 6.508339 2.254664 3.352163 3.524780 43 H 4.697984 6.961977 3.828267 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618578 6.149646 0.000000 10 N 15.666127 14.235515 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400704 12 C 1.323167 2.200120 1.340179 7.188398 14.596599 13 C 3.609618 2.432535 1.452941 4.917623 12.381935 14 C 4.478353 2.869642 2.437466 3.778631 11.382374 15 C 4.910972 3.726992 3.281247 3.577894 10.926557 16 C 5.526705 4.201877 4.193125 3.978217 11.036160 17 C 6.100657 5.144128 5.121246 4.764449 11.226537 18 C 6.362690 5.813258 5.490807 5.029009 11.068826 19 C 5.631284 5.336066 4.736714 4.990878 11.295117 20 C 4.745826 4.253242 3.528899 4.469126 11.370682 21 C 5.770394 4.327599 3.756790 2.409107 9.955504 22 C 7.078239 5.392279 5.045500 1.301669 8.877460 23 C 9.190062 7.256637 7.183273 2.307292 7.767110 24 C 9.293235 7.566119 7.257008 1.377055 6.865374 25 C 10.618423 8.979258 8.586955 2.459699 5.389593 26 C 11.799288 10.040438 9.745722 3.737191 4.831676 27 C 13.031532 11.342204 10.983331 4.876923 3.509229 28 C 13.201563 11.689190 11.194520 5.074810 2.595169 29 C 12.166220 10.800930 10.209804 4.230107 3.509801 30 C 10.840772 9.427495 8.869340 2.846610 4.832445 31 C 14.558938 13.095019 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146889 33 H 2.151106 3.228110 2.128626 7.335952 14.520224 34 H 5.849472 4.196328 4.458591 4.074385 11.136487 35 H 7.391659 6.893297 6.574817 5.479045 10.800960 36 H 6.017840 4.873645 4.030568 2.576296 9.735616 37 H 10.051811 8.035423 8.076329 3.350236 7.729770 38 H 11.846158 9.956013 9.789016 4.091130 5.632954 39 H 13.942809 12.180179 11.882103 5.839034 3.491947 40 H 12.479173 11.273896 10.588503 4.862950 3.493082 41 H 10.062337 8.801784 8.150157 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171465 43 H 4.155961 2.792342 2.085205 5.149540 12.512085 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612657 1.517840 0.000000 15 C 4.645640 4.114310 2.695744 1.577387 0.000000 16 C 5.022734 5.027748 3.891037 2.589657 1.476471 17 C 5.728354 5.713267 4.984774 3.826577 2.448481 18 C 6.292928 5.846770 5.306316 4.376082 2.812364 19 C 5.791602 4.944941 4.520748 3.905632 2.442101 20 C 4.865338 3.896882 3.187936 2.689687 1.467322 21 C 5.470359 4.785872 2.599133 1.467167 1.586473 22 C 6.606364 6.171987 3.887748 2.619464 2.679733 23 C 8.505352 8.404688 6.089232 4.792606 4.887779 24 C 8.791703 8.375989 6.050790 4.834704 4.713027 25 C 10.189129 9.646972 7.336457 6.189840 5.937991 26 C 11.279899 10.865247 8.500220 7.333214 7.179259 27 C 12.569536 12.058008 9.711219 8.584658 8.344793 28 C 12.872748 12.166303 9.906934 8.852477 8.463097 29 C 11.938172 11.099423 8.935711 7.939739 7.447835 30 C 10.575020 9.796143 7.606981 6.570266 6.118736 31 C 14.267809 13.502749 11.268999 10.247556 9.817096 32 H 1.080241 3.137408 4.463141 4.870756 5.412250 33 H 3.151316 1.079551 2.875800 4.062008 4.425177 34 H 5.110745 5.455514 4.160092 2.758283 2.217626 35 H 7.344692 6.893879 6.352799 5.386284 3.812875 36 H 5.942257 4.881177 2.756778 2.175344 2.211878 37 H 9.280256 9.329171 7.031024 5.733450 5.866067 38 H 11.216782 10.978731 8.584427 7.387146 7.378662 39 H 13.423799 12.994115 10.615888 9.476088 9.294655 40 H 12.359273 11.379016 9.330763 8.420097 7.826562 41 H 9.895976 8.990344 6.913063 5.949655 5.389092 42 H 4.146584 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074377 3.659006 2.644538 22 C 3.098135 4.146479 4.665074 4.599594 3.857581 23 C 4.748971 5.607967 6.340009 6.639626 6.124036 24 C 4.809401 5.543636 5.970777 6.148823 5.719937 25 C 6.040924 6.588718 6.823547 7.025071 6.759297 26 C 7.158621 7.707390 8.051501 8.348658 8.088131 27 C 8.344272 8.780540 8.990142 9.289444 9.131962 28 C 8.571417 8.888123 8.870729 9.091450 9.043096 29 C 7.672987 7.947831 7.781657 7.900399 7.884192 30 C 6.366487 6.747139 6.681474 6.777194 6.654641 31 C 9.926308 10.165986 10.063032 10.287625 10.314567 32 H 5.547570 6.175076 6.865749 6.523164 5.705492 33 H 5.512931 6.113401 6.001616 4.919228 3.920752 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395213 4.393309 3.715557 2.709083 37 H 5.579845 6.384200 7.203216 7.608184 7.135639 38 H 7.262640 7.902396 8.425952 8.776084 8.434432 39 H 9.230054 9.676635 9.957060 10.306621 10.140545 40 H 8.130074 8.300103 7.946975 7.990532 8.072027 41 H 5.773664 6.113705 5.893159 5.864583 5.763500 42 H 4.309151 5.251119 5.278716 4.281636 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475934 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295444 7.319364 9.048544 9.453893 10.879169 33 H 5.003016 6.456217 8.792542 8.603236 9.779523 34 H 2.953479 3.063033 4.299730 4.663300 5.987361 35 H 4.923411 5.325343 6.754650 6.300153 6.963819 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953960 6.157769 5.889765 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219238 7.373018 43 H 3.082916 4.120039 6.095585 6.159887 7.451862 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912833 13.227970 13.598339 12.712987 11.340645 33 H 11.050883 12.175501 12.169781 11.034504 9.786396 34 H 6.960544 8.219206 8.620568 7.867104 6.541918 35 H 8.145418 8.963249 8.751258 7.671497 6.704271 36 H 6.255147 7.325408 7.327907 6.258896 4.971222 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736074 9.783906 8.717535 7.449432 43 H 8.518503 9.747289 10.032384 9.151074 7.833128 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006972 5.504088 6.080885 0.000000 35 H 9.853121 7.879717 6.995934 4.191210 0.000000 36 H 8.646044 6.865142 4.864161 3.963009 5.178552 37 H 6.621966 9.745318 9.770890 5.004841 7.558321 38 H 4.582937 11.781742 11.257363 6.905172 8.589659 39 H 2.675690 14.045568 13.147779 9.024564 9.917491 40 H 2.676309 13.174798 11.220722 8.448212 7.758612 41 H 4.595884 10.705691 8.914614 6.104871 5.946222 42 H 11.092771 5.195700 2.573314 4.785296 6.272446 43 H 11.397368 4.810912 3.530610 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279708 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590735 6.321170 4.956572 4.303199 0.000000 41 H 4.194836 4.776305 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824403 10.690178 8.997792 43 H 3.227705 6.971436 8.519135 10.597563 9.609820 41 42 43 41 H 0.000000 42 H 6.657782 0.000000 43 H 7.235671 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797232356 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455750451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2865. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3140 2952. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2496 1744. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001318 -0.000000275 -0.000000140 2 9 -0.000000184 -0.000001647 0.000000027 3 9 -0.000001235 0.000001138 0.000000202 4 8 0.000001077 0.000000646 -0.000000131 5 1 0.000001208 0.000000771 -0.000000108 6 7 0.000000011 0.000002091 -0.000000094 7 7 0.000000946 0.000001482 -0.000000022 8 7 0.000000260 0.000001718 -0.000000039 9 7 -0.000000024 -0.000000085 0.000000037 10 7 -0.000000998 -0.000001956 0.000000093 11 6 0.000000664 0.000001618 -0.000000024 12 6 -0.000000294 0.000002039 0.000000039 13 6 0.000000295 0.000001713 -0.000000123 14 6 0.000000388 0.000000740 -0.000000008 15 6 -0.000000200 0.000000511 -0.000000105 16 6 0.000000011 -0.000000507 0.000000095 17 6 -0.000000657 -0.000000947 0.000000082 18 6 -0.000001249 -0.000001002 0.000000129 19 6 -0.000001302 -0.000000072 0.000000116 20 6 -0.000001145 0.000000352 0.000000042 21 6 0.000000068 0.000000531 -0.000000006 22 6 0.000000412 0.000000008 -0.000000016 23 6 0.000001209 -0.000000671 -0.000000122 24 6 0.000000516 -0.000000619 -0.000000013 25 6 0.000000196 -0.000000871 -0.000000028 26 6 0.000000666 -0.000001223 -0.000000086 27 6 0.000000329 -0.000001558 -0.000000018 28 6 -0.000000426 -0.000001456 0.000000026 29 6 -0.000000854 -0.000001044 0.000000036 30 6 -0.000000584 -0.000000836 0.000000043 31 6 -0.000000732 -0.000001693 0.000000170 32 1 0.000001024 0.000001453 -0.000000115 33 1 -0.000000729 0.000002391 0.000000044 34 1 0.000000585 -0.000000651 -0.000000014 35 1 -0.000001687 -0.000001303 0.000000087 36 1 -0.000000411 0.000000923 0.000000027 37 1 0.000001648 -0.000001038 -0.000000156 38 1 0.000001248 -0.000001278 -0.000000100 39 1 0.000000708 -0.000001777 -0.000000047 40 1 -0.000001483 -0.000001017 0.000000151 41 1 -0.000000939 -0.000000534 0.000000105 42 1 -0.000000318 0.000001902 0.000000022 43 1 0.000000664 0.000002035 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000046 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 84 DE= 2.27D-12 DEPred=-3.25D-12 R=-7.00D-01 Trust test=-7.00D-01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00106 0.00184 0.00280 0.00880 0.01079 Eigenvalues --- 0.01225 0.01481 0.01575 0.01584 0.01806 Eigenvalues --- 0.01865 0.01904 0.02004 0.02058 0.02091 Eigenvalues --- 0.02103 0.02126 0.02151 0.02162 0.02193 Eigenvalues --- 0.02206 0.02212 0.02223 0.02276 0.02382 Eigenvalues --- 0.02442 0.02503 0.02567 0.02588 0.02723 Eigenvalues --- 0.02782 0.03544 0.04773 0.05397 0.05559 Eigenvalues --- 0.05854 0.05927 0.06679 0.07093 0.07641 Eigenvalues --- 0.07705 0.08329 0.09070 0.09983 0.12384 Eigenvalues --- 0.12941 0.14320 0.15654 0.15868 0.15963 Eigenvalues --- 0.15992 0.16002 0.16009 0.16042 0.16090 Eigenvalues --- 0.16585 0.17648 0.18309 0.19405 0.21157 Eigenvalues --- 0.21971 0.22287 0.22831 0.22975 0.23872 Eigenvalues --- 0.24091 0.24265 0.24490 0.24864 0.24997 Eigenvalues --- 0.25002 0.25163 0.25998 0.26997 0.27559 Eigenvalues --- 0.28507 0.29863 0.30613 0.30989 0.31981 Eigenvalues --- 0.32292 0.33194 0.34392 0.34810 0.34986 Eigenvalues --- 0.35074 0.35197 0.35211 0.35334 0.35415 Eigenvalues --- 0.35433 0.35464 0.35580 0.35683 0.35768 Eigenvalues --- 0.35982 0.36026 0.36445 0.40354 0.40824 Eigenvalues --- 0.42093 0.42558 0.44015 0.45828 0.46484 Eigenvalues --- 0.46668 0.47851 0.48708 0.48863 0.50003 Eigenvalues --- 0.50497 0.51111 0.51704 0.52467 0.53614 Eigenvalues --- 0.54563 0.56771 0.57638 0.58088 0.62053 Eigenvalues --- 0.64782 0.67390 1.28377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.36066848D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06235077D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05237 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00001 0.00001 2.98084 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77283 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 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0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.932903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727198 5.241095 7.313615 2 9 0 -1.081339 8.017108 3.886827 3 9 0 3.942462 9.708336 4.066199 4 8 0 3.113873 5.632731 4.849619 5 1 0 3.282140 5.418394 3.910331 6 7 0 5.206212 7.486968 0.927410 7 7 0 4.349430 6.049169 2.434157 8 7 0 4.957285 7.084212 3.061999 9 7 0 2.067184 7.504673 8.473897 10 7 0 -0.540555 9.411099 15.373841 11 6 0 4.522816 6.339694 1.157294 12 6 0 5.457055 7.928662 2.149194 13 6 0 4.960867 7.154025 4.513257 14 6 0 3.562655 6.916481 5.054008 15 6 0 2.450271 8.030525 4.955650 16 6 0 1.092430 7.559607 4.617326 17 6 0 0.153125 8.435534 4.211244 18 6 0 0.395684 9.854115 4.353499 19 6 0 1.685394 10.264649 4.333123 20 6 0 2.693468 9.394604 4.472767 21 6 0 3.119539 7.537869 6.307045 22 6 0 2.338256 6.871699 7.369267 23 6 0 1.066911 5.465435 8.879552 24 6 0 1.346002 6.720204 9.346126 25 6 0 0.942468 7.281830 10.650011 26 6 0 0.409283 6.470511 11.659565 27 6 0 0.024122 7.012985 12.874866 28 6 0 0.174544 8.386487 13.099263 29 6 0 0.712745 9.206908 12.101800 30 6 0 1.092296 8.653145 10.889219 31 6 0 -0.220843 8.953111 14.357215 32 1 0 4.143345 5.700721 0.373306 33 1 0 5.982848 8.833455 2.414375 34 1 0 0.856114 6.508066 4.713489 35 1 0 -0.443194 10.491860 4.627402 36 1 0 3.765436 8.310127 6.711942 37 1 0 0.508848 4.673444 9.356969 38 1 0 0.301124 5.402511 11.506934 39 1 0 -0.386408 6.377579 13.651143 40 1 0 0.829900 10.270137 12.277790 41 1 0 1.509452 9.282295 10.112233 42 1 0 5.360758 8.120041 4.807279 43 1 0 5.603799 6.363896 4.908954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228481 0.000000 3 F 5.950576 5.303866 0.000000 4 O 2.854387 4.920572 4.232123 0.000000 5 H 3.745881 5.078761 4.343262 0.978017 0.000000 6 N 7.611248 6.969397 4.047658 4.816617 4.108390 7 N 5.598053 5.956197 4.027243 2.744900 1.927712 8 N 5.648609 6.165680 2.987359 2.949669 2.510124 9 N 2.566248 5.587217 5.272627 4.211308 5.162830 10 N 9.354084 11.583918 12.167520 11.763934 12.726616 11 C 6.850014 6.455279 4.488462 4.014745 3.157100 12 C 6.914195 6.765928 3.022605 4.249011 3.759428 13 C 4.685928 6.135599 2.785950 2.416373 2.488786 14 C 3.358816 4.913285 2.985712 1.375207 1.905505 15 C 3.723406 3.689828 2.415121 2.490186 2.933927 16 C 3.612258 2.338420 3.611573 2.802328 3.143161 17 C 4.723014 1.343215 4.000017 4.126652 4.357111 18 C 5.640494 2.402909 3.561380 5.045272 5.310710 19 C 5.841333 3.592412 2.339891 4.874626 5.120013 20 C 5.124034 4.060786 1.350449 3.804003 4.058708 21 C 2.868269 4.871807 3.226379 2.398682 3.203569 22 C 1.742228 5.013280 4.640070 2.912945 3.868753 23 C 1.714196 6.004442 7.031314 4.523097 5.440828 24 C 2.542474 6.113746 6.599104 4.952428 5.915337 25 C 3.988977 7.097682 7.631152 6.409296 7.373584 26 C 4.704853 8.064079 8.979202 7.375096 8.331319 27 C 6.080096 9.111265 10.010540 8.709549 9.670589 28 C 6.765940 9.304980 9.876271 9.180384 10.144121 29 C 6.299484 8.492358 8.674871 8.434114 9.383752 30 C 4.982984 7.359533 7.469303 7.048861 7.997744 31 C 8.196721 10.547302 11.126926 10.608470 11.571625 32 H 7.363213 6.708785 5.453329 4.593670 3.651291 33 H 7.417423 7.262043 2.767150 4.940250 4.603732 34 H 3.020705 2.591198 4.492912 2.425328 2.778138 35 H 6.284655 2.660841 4.490305 6.026047 6.335011 36 H 3.733013 5.617683 2.997713 3.325843 4.055209 37 H 2.445793 6.605395 8.070446 5.293637 6.157270 38 H 4.432118 8.173944 9.336167 7.230796 8.160582 39 H 6.776665 9.925365 11.031963 9.501242 10.452832 40 H 7.123162 8.895911 8.799652 9.049850 9.978339 41 H 4.920465 6.860654 6.531124 6.602165 7.519025 42 H 5.269991 6.508336 2.254650 3.352162 3.524778 43 H 4.697990 6.961962 3.828258 2.595737 2.698392 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173327 6.618580 6.149643 0.000000 10 N 15.666109 14.235517 13.682913 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805125 15.400697 12 C 1.323167 2.200120 1.340179 7.188384 14.596583 13 C 3.609618 2.432533 1.452940 4.917624 12.381935 14 C 4.478343 2.869646 2.437464 3.778629 11.382372 15 C 4.910945 3.726996 3.281241 3.577896 10.926561 16 C 5.526659 4.201868 4.193107 3.978229 11.036181 17 C 6.100577 5.144099 5.121210 4.764487 11.226598 18 C 6.362598 5.813225 5.490769 5.029062 11.068909 19 C 5.631212 5.336050 4.736688 4.990915 11.295169 20 C 4.745789 4.253243 3.528888 4.469128 11.370690 21 C 5.770379 4.327600 3.756786 2.409107 9.955504 22 C 7.078224 5.392281 5.045497 1.301669 8.877460 23 C 9.190048 7.256638 7.183270 2.307291 7.767110 24 C 9.293220 7.566121 7.257005 1.377055 6.865374 25 C 10.618407 8.979260 8.586951 2.459699 5.389593 26 C 11.799274 10.040440 9.745721 3.737192 4.831676 27 C 13.031516 11.342206 10.983329 4.876924 3.509229 28 C 13.201546 11.689192 11.194516 5.074810 2.595169 29 C 12.166201 10.800931 10.209798 4.230105 3.509801 30 C 10.840753 9.427497 8.869333 2.846608 4.832445 31 C 14.558920 13.095021 12.565337 6.476610 1.159956 32 H 2.151139 2.100236 3.131392 8.554779 16.146884 33 H 2.151106 3.228110 2.128627 7.335932 14.520201 34 H 5.849444 4.196331 4.458584 4.074381 11.136489 35 H 7.391556 6.893263 6.574780 5.479125 10.801087 36 H 6.017827 4.873647 4.030566 2.576296 9.735614 37 H 10.051797 8.035423 8.076326 3.350236 7.729771 38 H 11.846146 9.956015 9.789018 4.091133 5.632953 39 H 13.942795 12.180181 11.882103 5.839036 3.491947 40 H 12.479153 11.273897 10.588495 4.862948 3.493083 41 H 10.062317 8.801786 8.150149 2.480958 5.648330 42 H 3.934215 3.308021 2.069235 4.966930 12.171465 43 H 4.155967 2.792332 2.085204 5.149547 12.512089 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054501 3.612646 1.517840 0.000000 15 C 4.645628 4.114283 2.695748 1.577393 0.000000 16 C 5.022704 5.027706 3.891032 2.589655 1.476468 17 C 5.728295 5.713199 4.984763 3.826574 2.448480 18 C 6.292861 5.846692 5.306308 4.376084 2.812364 19 C 5.791557 4.944877 4.520747 3.905638 2.442106 20 C 4.865321 3.896844 3.187935 2.689688 1.467321 21 C 5.470352 4.785857 2.599135 1.467166 1.586474 22 C 6.606357 6.171973 3.887750 2.619462 2.679734 23 C 8.505344 8.404676 6.089234 4.792604 4.887779 24 C 8.791695 8.375975 6.050792 4.834703 4.713028 25 C 10.189121 9.646957 7.336458 6.189839 5.937993 26 C 11.279892 10.865236 8.500225 7.333213 7.179258 27 C 12.569529 12.057996 9.711223 8.584657 8.344793 28 C 12.872741 12.166287 9.906935 8.852476 8.463101 29 C 11.938165 11.099404 8.935707 7.939736 7.447841 30 C 10.575013 9.796124 7.606978 6.570264 6.118742 31 C 14.267802 13.502733 11.268999 10.247554 9.817099 32 H 1.080241 3.137409 4.463140 4.870754 5.412241 33 H 3.151316 1.079551 2.875802 4.061994 4.425142 34 H 5.110732 5.455489 4.160091 2.758282 2.217625 35 H 7.344617 6.893797 6.352799 5.386294 3.812880 36 H 5.942251 4.881164 2.756782 2.175342 2.211877 37 H 9.280248 9.329160 7.031025 5.733448 5.866066 38 H 11.216775 10.978723 8.584436 7.387147 7.378659 39 H 13.423792 12.994105 10.615894 9.476088 9.294654 40 H 12.359265 11.378994 9.330756 8.420093 7.826570 41 H 9.895969 8.990322 6.913056 5.949652 5.389102 42 H 4.146586 2.666705 1.086070 2.177752 2.915641 43 H 3.904364 3.175894 1.092813 2.119589 3.567152 16 17 18 19 20 16 C 0.000000 17 C 1.347014 0.000000 18 C 2.412432 1.446182 0.000000 19 C 2.783815 2.389218 1.353626 0.000000 20 C 2.439556 2.727921 2.346313 1.338914 0.000000 21 C 2.639090 3.741363 4.074398 3.659025 2.644537 22 C 3.098142 4.146503 4.665110 4.599620 3.857582 23 C 4.748977 5.607994 6.340049 6.639653 6.124035 24 C 4.809412 5.543675 5.970831 6.148859 5.719939 25 C 6.040939 6.588765 6.823612 7.025113 6.759301 26 C 7.158628 7.707426 8.051556 8.348693 8.088132 27 C 8.344282 8.780583 8.990204 9.289484 9.131965 28 C 8.571435 8.888180 8.870807 9.091499 9.043102 29 C 7.673012 7.947897 7.781746 7.900456 7.884202 30 C 6.366512 6.747203 6.681560 6.777249 6.654650 31 C 9.926328 10.166045 10.063113 10.287676 10.314574 32 H 5.547543 6.175016 6.865681 6.523121 5.705479 33 H 5.512883 6.113326 6.001529 4.919149 3.920700 34 H 1.082050 2.112245 3.396709 3.865786 3.430148 35 H 3.310038 2.181115 1.088788 2.160813 3.326640 36 H 3.477881 4.395226 4.393333 3.715576 2.709079 37 H 5.579850 6.384227 7.203254 7.608210 7.135639 38 H 7.262640 7.902419 8.425993 8.776112 8.434430 39 H 9.230060 9.676672 9.957116 10.306657 10.140546 40 H 8.130105 8.300178 7.947075 7.990596 8.072039 41 H 5.773696 6.113780 5.893257 5.864647 5.763513 42 H 4.309152 5.251118 5.278720 4.281643 2.975037 43 H 4.676240 5.872677 6.294014 5.558898 4.224390 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093784 4.721074 3.028386 2.508343 1.400615 27 C 7.279655 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309444 5.209109 4.270228 2.794424 29 C 6.492883 5.521988 4.950448 3.765428 2.422063 30 C 5.133213 4.137152 3.768409 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229638 32 H 6.295439 7.319358 9.048537 9.453886 10.879162 33 H 5.002996 6.456199 8.792526 8.603218 9.779503 34 H 2.953474 3.063026 4.299720 4.663294 5.987358 35 H 4.923447 5.325398 6.754713 6.300236 6.963920 36 H 1.085130 2.130257 4.480273 3.914134 4.953274 37 H 4.931802 3.482817 1.080098 2.211373 2.943410 38 H 6.288248 4.840321 2.737431 2.738097 2.162748 39 H 8.220323 6.865123 5.070722 4.653151 3.404464 40 H 6.953957 6.157768 5.889767 4.632822 3.404749 41 H 4.484959 3.744563 4.035315 2.679169 2.147681 42 H 2.758856 4.154234 6.485943 6.219240 7.373018 43 H 3.082924 4.120046 6.095591 6.159893 7.451868 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912826 13.227963 13.598334 12.712983 11.340641 33 H 11.050867 12.175484 12.169758 11.034477 9.786369 34 H 6.960534 8.219198 8.620568 7.867111 6.541926 35 H 8.145507 8.963349 8.751378 7.671631 6.704399 36 H 6.255151 7.325410 7.327905 6.258890 4.971215 37 H 2.922552 4.252529 5.282348 5.303580 4.304209 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613470 9.736077 9.783905 8.717531 7.449427 43 H 8.518515 9.747300 10.032389 9.151074 7.833128 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458512 4.166984 0.000000 34 H 10.006974 5.504078 6.080853 0.000000 35 H 9.853246 7.879637 6.995843 4.191209 0.000000 36 H 8.646042 6.865138 4.864142 3.963003 5.178594 37 H 6.621968 9.745310 9.770875 5.004831 7.558383 38 H 4.582937 11.781734 11.257353 6.905155 8.589729 39 H 2.675690 14.045560 13.147765 9.024552 9.917583 40 H 2.676309 13.174794 11.220690 8.448225 7.758760 41 H 4.595884 10.705688 8.914581 6.104886 5.946364 42 H 11.092770 5.195702 2.573315 4.785298 6.272459 43 H 11.397373 4.810907 3.530627 4.753893 7.327038 36 37 38 39 40 36 H 0.000000 37 H 5.552207 0.000000 38 H 6.591482 2.279701 0.000000 39 H 8.314148 4.705899 2.453791 0.000000 40 H 6.590725 6.321174 4.956572 4.303199 0.000000 41 H 4.194824 4.776310 4.296273 4.955355 2.475330 42 H 2.491772 7.491311 8.824411 10.690184 8.997783 43 H 3.227718 6.971441 8.519152 10.597577 9.609816 41 42 43 41 H 0.000000 42 H 6.657772 0.000000 43 H 7.235664 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643699 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799724337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458242335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000011 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3450 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2652 2492. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001295 -0.000000360 -0.000000077 2 9 -0.000000271 -0.000001660 0.000000070 3 9 -0.000001156 0.000001134 -0.000000032 4 8 0.000001208 0.000000659 -0.000000184 5 1 0.000001181 0.000000862 -0.000000004 6 7 0.000000142 0.000002140 -0.000000101 7 7 0.000000704 0.000001434 -0.000000074 8 7 0.000000312 0.000001741 -0.000000233 9 7 0.000000125 -0.000000138 0.000000015 10 7 -0.000000992 -0.000001904 0.000000137 11 6 0.000000704 0.000001566 0.000000114 12 6 -0.000000168 0.000002067 -0.000000039 13 6 0.000000122 0.000001782 0.000000008 14 6 0.000000016 0.000000730 -0.000000053 15 6 0.000000006 0.000000223 0.000000109 16 6 -0.000000131 -0.000000393 -0.000000101 17 6 -0.000000353 -0.000001243 -0.000000019 18 6 -0.000001213 -0.000000441 0.000000107 19 6 -0.000001806 -0.000000332 0.000000169 20 6 -0.000000994 0.000000462 0.000000193 21 6 0.000000131 0.000000663 -0.000000019 22 6 0.000000331 0.000000155 -0.000000053 23 6 0.000001236 -0.000000749 -0.000000139 24 6 0.000000462 -0.000000567 -0.000000037 25 6 0.000000175 -0.000000850 -0.000000019 26 6 0.000000676 -0.000001271 -0.000000074 27 6 0.000000320 -0.000001484 0.000000073 28 6 -0.000000407 -0.000001447 -0.000000005 29 6 -0.000000884 -0.000001012 0.000000101 30 6 -0.000000599 -0.000000845 0.000000051 31 6 -0.000000734 -0.000001804 0.000000073 32 1 0.000001043 0.000001452 -0.000000079 33 1 -0.000000695 0.000002313 0.000000069 34 1 0.000000633 -0.000000608 -0.000000114 35 1 -0.000001587 -0.000001426 0.000000274 36 1 -0.000000396 0.000000837 0.000000079 37 1 0.000001635 -0.000001039 -0.000000147 38 1 0.000001262 -0.000001264 -0.000000093 39 1 0.000000728 -0.000001770 -0.000000062 40 1 -0.000001497 -0.000001043 0.000000137 41 1 -0.000000948 -0.000000529 0.000000083 42 1 -0.000000297 0.000001901 0.000000020 43 1 0.000000682 0.000002061 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000064 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 85 DE= 5.00D-12 DEPred=-1.93D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00136 0.00185 0.00276 0.00876 0.01070 Eigenvalues --- 0.01202 0.01466 0.01562 0.01585 0.01806 Eigenvalues --- 0.01865 0.01904 0.01999 0.02055 0.02091 Eigenvalues --- 0.02103 0.02123 0.02151 0.02162 0.02193 Eigenvalues --- 0.02206 0.02212 0.02222 0.02275 0.02384 Eigenvalues --- 0.02445 0.02488 0.02564 0.02591 0.02723 Eigenvalues --- 0.02737 0.03549 0.04700 0.05375 0.05533 Eigenvalues --- 0.05842 0.05928 0.06650 0.07027 0.07625 Eigenvalues --- 0.07688 0.08324 0.09042 0.10003 0.12305 Eigenvalues --- 0.13021 0.14256 0.15661 0.15867 0.15960 Eigenvalues --- 0.15994 0.16002 0.16009 0.16044 0.16096 Eigenvalues --- 0.16546 0.17635 0.18309 0.19415 0.21147 Eigenvalues --- 0.21965 0.22252 0.22856 0.22977 0.23876 Eigenvalues --- 0.24095 0.24277 0.24512 0.24870 0.24996 Eigenvalues --- 0.25005 0.25148 0.25995 0.26971 0.27557 Eigenvalues --- 0.28549 0.29879 0.30636 0.30915 0.32009 Eigenvalues --- 0.32259 0.33197 0.34395 0.34799 0.34988 Eigenvalues --- 0.35061 0.35199 0.35216 0.35339 0.35417 Eigenvalues --- 0.35433 0.35473 0.35602 0.35698 0.35769 Eigenvalues --- 0.35982 0.36028 0.36463 0.40355 0.40669 Eigenvalues --- 0.42099 0.42557 0.43957 0.45824 0.46510 Eigenvalues --- 0.46661 0.47849 0.48629 0.48893 0.50008 Eigenvalues --- 0.50613 0.51151 0.51595 0.52500 0.53610 Eigenvalues --- 0.54591 0.56798 0.57613 0.58145 0.61978 Eigenvalues --- 0.64835 0.67188 1.28393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-7.49755958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36835 0.63165 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05237 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98084 -0.00000 -0.00001 0.00000 -0.00000 2.98084 R22 2.77254 -0.00000 0.00000 -0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 0.00000 2.79012 R24 2.77283 0.00000 0.00000 -0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 0.00000 -0.00000 2.05751 R31 2.53018 0.00000 -0.00000 0.00000 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-0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.526859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727217 5.241085 7.313618 2 9 0 -1.081347 8.017149 3.886887 3 9 0 3.942467 9.708330 4.066175 4 8 0 3.113865 5.632730 4.849608 5 1 0 3.282126 5.418396 3.910318 6 7 0 5.206222 7.486952 0.927398 7 7 0 4.349415 6.049166 2.434145 8 7 0 4.957283 7.084201 3.061987 9 7 0 2.067190 7.504669 8.473893 10 7 0 -0.540594 9.411107 15.373817 11 6 0 4.522810 6.339687 1.157282 12 6 0 5.457068 7.928643 2.149183 13 6 0 4.960867 7.154015 4.513245 14 6 0 3.562655 6.916476 5.054001 15 6 0 2.450280 8.030527 4.955655 16 6 0 1.092430 7.559623 4.617344 17 6 0 0.153124 8.435561 4.211289 18 6 0 0.395697 9.854139 4.353559 19 6 0 1.685410 10.264659 4.333162 20 6 0 2.693481 9.394607 4.472775 21 6 0 3.119552 7.537861 6.307044 22 6 0 2.338267 6.871692 7.369266 23 6 0 1.066927 5.465427 8.879553 24 6 0 1.346009 6.720200 9.346123 25 6 0 0.942467 7.281828 10.650004 26 6 0 0.409321 6.470504 11.659573 27 6 0 0.024150 7.012980 12.874870 28 6 0 0.174523 8.386490 13.099247 29 6 0 0.712686 9.206918 12.101769 30 6 0 1.092247 8.653152 10.889193 31 6 0 -0.220874 8.953117 14.357195 32 1 0 4.143331 5.700718 0.373295 33 1 0 5.982873 8.833429 2.414364 34 1 0 0.856109 6.508081 4.713497 35 1 0 -0.443169 10.491888 4.627490 36 1 0 3.765458 8.310112 6.711942 37 1 0 0.508864 4.673437 9.356972 38 1 0 0.301202 5.402498 11.506958 39 1 0 -0.386350 6.377569 13.651160 40 1 0 0.829804 10.270154 12.277743 41 1 0 1.509374 9.282306 10.112194 42 1 0 5.360761 8.120029 4.807267 43 1 0 5.603797 6.363884 4.908942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228485 0.000000 3 F 5.950587 5.303861 0.000000 4 O 2.854387 4.920579 4.232123 0.000000 5 H 3.745882 5.078776 4.343256 0.978016 0.000000 6 N 7.611254 6.969448 4.047655 4.816620 4.108391 7 N 5.598051 5.956224 4.027233 2.744898 1.927710 8 N 5.648607 6.165705 2.987356 2.949669 2.510124 9 N 2.566248 5.587177 5.272642 4.211309 5.162830 10 N 9.354082 11.583829 12.167536 11.763936 12.726615 11 C 6.850017 6.455323 4.488453 4.014746 3.157100 12 C 6.914199 6.765968 3.022608 4.249013 3.759429 13 C 4.685923 6.135607 2.785953 2.416374 2.488787 14 C 3.358815 4.913288 2.985716 1.375207 1.905505 15 C 3.723412 3.689829 2.415122 2.490185 2.933926 16 C 3.612266 2.338420 3.611570 2.802331 3.143168 17 C 4.723018 1.343215 4.000014 4.126657 4.357123 18 C 5.640494 2.402910 3.561380 5.045275 5.310720 19 C 5.841333 3.592410 2.339891 4.874625 5.120016 20 C 5.124041 4.060786 1.350449 3.804004 4.058708 21 C 2.868269 4.871800 3.226394 2.398683 3.203569 22 C 1.742228 5.013262 4.640084 2.912946 3.868754 23 C 1.714196 6.004422 7.031327 4.523097 5.440829 24 C 2.542474 6.113706 6.599118 4.952429 5.915337 25 C 3.988977 7.097625 7.631167 6.409297 7.373584 26 C 4.704853 8.064047 8.979216 7.375096 8.331320 27 C 6.080096 9.111220 10.010555 8.709550 9.670589 28 C 6.765939 9.304902 9.876287 9.180385 10.144121 29 C 6.299483 8.492255 8.674887 8.434116 9.383751 30 C 4.982983 7.359436 7.469318 7.048863 7.997743 31 C 8.196719 10.547217 11.126942 10.608471 11.571624 32 H 7.363217 6.708834 5.453316 4.593670 3.651290 33 H 7.417428 7.262083 2.767163 4.940253 4.603734 34 H 3.020718 2.591199 4.492907 2.425330 2.778141 35 H 6.284647 2.660845 4.490305 6.026047 6.335020 36 H 3.733010 5.617676 2.997737 3.325843 4.055209 37 H 2.445793 6.605378 8.070459 5.293638 6.157271 38 H 4.432118 8.173942 9.336179 7.230794 8.160582 39 H 6.776666 9.925335 11.031979 9.501242 10.452833 40 H 7.123161 8.895785 8.799668 9.049852 9.978338 41 H 4.920463 6.860533 6.531140 6.602167 7.519024 42 H 5.269986 6.508337 2.254656 3.352163 3.524778 43 H 4.697979 6.961971 3.828262 2.595740 2.698398 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173335 6.618580 6.149646 0.000000 10 N 15.666119 14.235517 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805129 15.400699 12 C 1.323167 2.200120 1.340179 7.188392 14.596595 13 C 3.609618 2.432534 1.452940 4.917627 12.381945 14 C 4.478348 2.869645 2.437465 3.778630 11.382374 15 C 4.910961 3.726998 3.281245 3.577888 10.926547 16 C 5.526686 4.201879 4.193119 3.978209 11.036145 17 C 6.100622 5.144121 5.121231 4.764451 11.226530 18 C 6.362649 5.813248 5.490790 5.029021 11.068831 19 C 5.631252 5.336063 4.736703 4.990887 11.295119 20 C 4.745810 4.253247 3.528895 4.469121 11.370674 21 C 5.770387 4.327600 3.756788 2.409108 9.955505 22 C 7.078232 5.392280 5.045499 1.301669 8.877460 23 C 9.190054 7.256637 7.183270 2.307292 7.767109 24 C 9.293227 7.566120 7.257007 1.377055 6.865374 25 C 10.618415 8.979259 8.586955 2.459699 5.389593 26 C 11.799279 10.040438 9.745720 3.737190 4.831676 27 C 13.031523 11.342204 10.983330 4.876922 3.509229 28 C 13.201555 11.689192 11.194522 5.074810 2.595169 29 C 12.166211 10.800933 10.209808 4.230108 3.509801 30 C 10.840763 9.427498 8.869343 2.846612 4.832445 31 C 14.558930 13.095022 12.565344 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146882 33 H 2.151106 3.228110 2.128626 7.335943 14.520219 34 H 5.849462 4.196336 4.458590 4.074368 11.136461 35 H 7.391613 6.893287 6.574801 5.479068 10.800978 36 H 6.017835 4.873646 4.030567 2.576300 9.735623 37 H 10.051803 8.035422 8.076326 3.350236 7.729767 38 H 11.846149 9.956011 9.789011 4.091127 5.632954 39 H 13.942801 12.180178 11.882101 5.839033 3.491947 40 H 12.479165 11.273900 10.588509 4.862952 3.493083 41 H 10.062328 8.801788 8.150163 2.480964 5.648330 42 H 3.934215 3.308021 2.069235 4.966933 12.171477 43 H 4.155964 2.792336 2.085204 5.149549 12.512103 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054503 3.612651 1.517840 0.000000 15 C 4.645638 4.114296 2.695746 1.577390 0.000000 16 C 5.022725 5.027729 3.891035 2.589656 1.476470 17 C 5.728333 5.713236 4.984769 3.826576 2.448481 18 C 6.292902 5.846733 5.306312 4.376083 2.812364 19 C 5.791585 4.944910 4.520747 3.905636 2.442104 20 C 4.865334 3.896864 3.187935 2.689688 1.467321 21 C 5.470357 4.785865 2.599133 1.467167 1.586474 22 C 6.606360 6.171980 3.887749 2.619463 2.679733 23 C 8.505347 8.404681 6.089232 4.792604 4.887779 24 C 8.791698 8.375982 6.050793 4.834703 4.713023 25 C 10.189124 9.646966 7.336462 6.189840 5.937985 26 C 11.279894 10.865240 8.500221 7.333212 7.179256 27 C 12.569531 12.058001 9.711222 8.584656 8.344788 28 C 12.872743 12.166298 9.906942 8.852478 8.463089 29 C 11.938167 11.099419 8.935723 7.939741 7.447824 30 C 10.575016 9.796139 7.606992 6.570268 6.118724 31 C 14.267804 13.502745 11.269008 10.247556 9.817087 32 H 1.080241 3.137408 4.463141 4.870756 5.412250 33 H 3.151316 1.079551 2.875801 4.062000 4.425158 34 H 5.110745 5.455504 4.160092 2.758282 2.217625 35 H 7.344662 6.893840 6.352799 5.386289 3.812878 36 H 5.942255 4.881171 2.756779 2.175343 2.211878 37 H 9.280251 9.329165 7.031023 5.733448 5.866067 38 H 11.216777 10.978721 8.584422 7.387142 7.378662 39 H 13.423794 12.994108 10.615888 9.476086 9.294652 40 H 12.359268 11.379014 9.330778 8.420100 7.826548 41 H 9.895971 8.990341 6.913079 5.949659 5.389078 42 H 4.146585 2.666705 1.086070 2.177752 2.915635 43 H 3.904365 3.175889 1.092813 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783812 2.389216 1.353625 0.000000 20 C 2.439555 2.727921 2.346314 1.338914 0.000000 21 C 2.639088 3.741356 4.074388 3.659017 2.644538 22 C 3.098134 4.146487 4.665089 4.599606 3.857581 23 C 4.748972 5.607979 6.340029 6.639641 6.124036 24 C 4.809396 5.543641 5.970793 6.148835 5.719934 25 C 6.040915 6.588719 6.823560 7.025080 6.759292 26 C 7.158618 7.707401 8.051523 8.348672 8.088129 27 C 8.344266 8.780547 8.990160 9.289456 9.131959 28 C 8.571403 8.888119 8.870737 9.091455 9.043089 29 C 7.672966 7.947815 7.781654 7.900397 7.884181 30 C 6.366467 6.747125 6.681472 6.777193 6.654631 31 C 9.926293 10.165980 10.063038 10.287629 10.314559 32 H 5.547565 6.175056 6.865724 6.523150 5.705491 33 H 5.512906 6.113363 6.001572 4.919186 3.920725 34 H 1.082050 2.112245 3.396710 3.865782 3.430147 35 H 3.310038 2.181116 1.088788 2.160813 3.326640 36 H 3.477880 4.395219 4.393322 3.715569 2.709083 37 H 5.579847 6.384213 7.203237 7.608199 7.135641 38 H 7.262645 7.902417 8.425982 8.776104 8.434433 39 H 9.230053 9.676649 9.957084 10.306636 10.140543 40 H 8.130047 8.300079 7.946963 7.990524 8.072013 41 H 5.773636 6.113679 5.893145 5.864574 5.763485 42 H 4.309150 5.251117 5.278716 4.281637 2.975032 43 H 4.676243 5.872682 6.294015 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950445 3.765428 2.422063 30 C 5.133217 4.137154 3.768406 2.486315 1.400062 31 C 8.829854 7.727398 6.620194 5.705426 4.229637 32 H 6.295443 7.319362 9.048539 9.453888 10.879163 33 H 5.003005 6.456208 8.792533 8.603228 9.779515 34 H 2.953474 3.063024 4.299721 4.663284 5.987342 35 H 4.923429 5.325368 6.754683 6.300182 6.963846 36 H 1.085130 2.130258 4.480272 3.914136 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288241 4.840316 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953964 6.157771 5.889764 4.632822 3.404749 41 H 4.484967 3.744567 4.035310 2.679169 2.147681 42 H 2.758853 4.154234 6.485942 6.219242 7.373024 43 H 3.082918 4.120042 6.095586 6.159893 7.451873 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912828 13.227965 13.598333 12.712980 11.340639 33 H 11.050873 12.175492 12.169774 11.034499 9.786390 34 H 6.960532 8.219190 8.620544 7.867074 6.541889 35 H 8.145457 8.963285 8.751280 7.671505 6.704280 36 H 6.255147 7.325409 7.327913 6.258906 4.971232 37 H 2.922555 4.252530 5.282345 5.303574 4.304203 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736077 9.783915 8.717550 7.449446 43 H 8.518507 9.747296 10.032399 9.151096 7.833149 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458529 4.166984 0.000000 34 H 10.006948 5.504091 6.080869 0.000000 35 H 9.853141 7.879687 6.995887 4.191210 0.000000 36 H 8.646050 6.865142 4.864151 3.963004 5.178574 37 H 6.621964 9.745313 9.770881 5.004833 7.558355 38 H 4.582937 11.781738 11.257351 6.905169 8.589707 39 H 2.675690 14.045563 13.147769 9.024553 9.917533 40 H 2.676309 13.174790 11.220719 8.448177 7.758608 41 H 4.595884 10.705684 8.914610 6.104835 5.946217 42 H 11.092782 5.195701 2.573314 4.785296 6.272451 43 H 11.397385 4.810909 3.530619 4.753896 7.327034 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591469 2.279713 0.000000 39 H 8.314143 4.705903 2.453792 0.000000 40 H 6.590749 6.321166 4.956572 4.303199 0.000000 41 H 4.194853 4.776302 4.296273 4.955355 2.475330 42 H 2.491769 7.491310 8.824397 10.690178 8.997812 43 H 3.227708 6.971436 8.519131 10.597566 9.609848 41 42 43 41 H 0.000000 42 H 6.657802 0.000000 43 H 7.235697 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801930771 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8460448737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000015 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2316 1500. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3228 3102. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001322 -0.000000249 -0.000000099 2 9 -0.000000272 -0.000001660 0.000000051 3 9 -0.000001170 0.000001161 0.000000053 4 8 0.000001070 0.000000604 -0.000000077 5 1 0.000001197 0.000000782 -0.000000150 6 7 0.000000020 0.000001984 0.000000004 7 7 0.000000798 0.000001436 -0.000000102 8 7 0.000000272 0.000001762 -0.000000013 9 7 0.000000103 -0.000000157 -0.000000029 10 7 -0.000000967 -0.000001964 0.000000094 11 6 0.000000706 0.000001653 -0.000000112 12 6 -0.000000184 0.000002112 -0.000000037 13 6 0.000000253 0.000001682 -0.000000023 14 6 0.000000423 0.000000961 -0.000000018 15 6 -0.000000383 0.000000154 0.000000023 16 6 0.000000054 -0.000000494 -0.000000025 17 6 -0.000000439 -0.000000954 0.000000038 18 6 -0.000001387 -0.000000907 0.000000155 19 6 -0.000001524 -0.000000018 0.000000139 20 6 -0.000000951 0.000000371 0.000000116 21 6 -0.000000006 0.000000566 0.000000046 22 6 0.000000391 0.000000105 -0.000000061 23 6 0.000001171 -0.000000748 -0.000000101 24 6 0.000000503 -0.000000568 -0.000000056 25 6 0.000000185 -0.000000890 -0.000000001 26 6 0.000000631 -0.000001236 -0.000000028 27 6 0.000000348 -0.000001535 -0.000000045 28 6 -0.000000407 -0.000001416 0.000000044 29 6 -0.000000877 -0.000001085 0.000000101 30 6 -0.000000572 -0.000000783 0.000000067 31 6 -0.000000756 -0.000001710 0.000000087 32 1 0.000001036 0.000001450 -0.000000093 33 1 -0.000000717 0.000002363 0.000000047 34 1 0.000000605 -0.000000597 -0.000000054 35 1 -0.000001620 -0.000001351 0.000000159 36 1 -0.000000399 0.000000913 0.000000023 37 1 0.000001646 -0.000001062 -0.000000141 38 1 0.000001221 -0.000001274 -0.000000111 39 1 0.000000689 -0.000001778 -0.000000057 40 1 -0.000001457 -0.000001030 0.000000151 41 1 -0.000000919 -0.000000533 0.000000098 42 1 -0.000000300 0.000001904 0.000000020 43 1 0.000000664 0.000002038 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000028 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 86 DE= -1.09D-11 DEPred=-3.53D-11 R= 3.09D-01 Trust test= 3.09D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00175 0.00284 0.00921 0.01072 Eigenvalues --- 0.01200 0.01485 0.01569 0.01585 0.01807 Eigenvalues --- 0.01865 0.01903 0.02001 0.02059 0.02091 Eigenvalues --- 0.02104 0.02143 0.02151 0.02165 0.02194 Eigenvalues --- 0.02206 0.02212 0.02223 0.02275 0.02389 Eigenvalues --- 0.02442 0.02491 0.02563 0.02593 0.02724 Eigenvalues --- 0.02787 0.03548 0.04941 0.05380 0.05558 Eigenvalues --- 0.05865 0.05974 0.06685 0.07090 0.07655 Eigenvalues --- 0.07756 0.08339 0.09055 0.10099 0.12285 Eigenvalues --- 0.12983 0.14379 0.15649 0.15868 0.15964 Eigenvalues --- 0.15995 0.16002 0.16009 0.16043 0.16090 Eigenvalues --- 0.16595 0.17682 0.18299 0.19421 0.21194 Eigenvalues --- 0.21966 0.22275 0.22818 0.22962 0.23871 Eigenvalues --- 0.24086 0.24273 0.24508 0.24881 0.25001 Eigenvalues --- 0.25025 0.25183 0.26000 0.26989 0.27534 Eigenvalues --- 0.28580 0.29958 0.30654 0.31024 0.32109 Eigenvalues --- 0.32323 0.33193 0.34405 0.34791 0.34991 Eigenvalues --- 0.35071 0.35199 0.35213 0.35333 0.35419 Eigenvalues --- 0.35435 0.35470 0.35586 0.35702 0.35770 Eigenvalues --- 0.35983 0.36030 0.36483 0.40376 0.40818 Eigenvalues --- 0.42105 0.42557 0.43902 0.45828 0.46493 Eigenvalues --- 0.46676 0.47852 0.48646 0.48841 0.50036 Eigenvalues --- 0.50558 0.51096 0.51920 0.52488 0.53582 Eigenvalues --- 0.54565 0.56771 0.57640 0.58128 0.61956 Eigenvalues --- 0.64823 0.67524 1.28417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.59940054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61986 0.38014 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 -0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.146259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727198 5.241095 7.313609 2 9 0 -1.081361 8.017124 3.886879 3 9 0 3.942438 9.708332 4.066141 4 8 0 3.113872 5.632732 4.849611 5 1 0 3.282134 5.418398 3.910322 6 7 0 5.206258 7.486944 0.927406 7 7 0 4.349426 6.049173 2.434151 8 7 0 4.957293 7.084208 3.061994 9 7 0 2.067182 7.504674 8.473890 10 7 0 -0.540559 9.411102 15.373833 11 6 0 4.522837 6.339684 1.157289 12 6 0 5.457093 7.928641 2.149190 13 6 0 4.960864 7.154031 4.513252 14 6 0 3.562651 6.916484 5.053999 15 6 0 2.450269 8.030523 4.955642 16 6 0 1.092422 7.559609 4.617328 17 6 0 0.153108 8.435543 4.211281 18 6 0 0.395671 9.854123 4.353559 19 6 0 1.685381 10.264648 4.333156 20 6 0 2.693460 9.394604 4.472759 21 6 0 3.119536 7.537871 6.307039 22 6 0 2.338254 6.871700 7.369261 23 6 0 1.066911 5.465435 8.879547 24 6 0 1.346001 6.720205 9.346120 25 6 0 0.942466 7.281831 10.650005 26 6 0 0.409291 6.470511 11.659562 27 6 0 0.024129 7.012985 12.874863 28 6 0 0.174540 8.386488 13.099255 29 6 0 0.712732 9.206911 12.101789 30 6 0 1.092284 8.653148 10.889209 31 6 0 -0.220847 8.953113 14.357207 32 1 0 4.143364 5.700713 0.373301 33 1 0 5.982901 8.833426 2.414372 34 1 0 0.856110 6.508065 4.713475 35 1 0 -0.443197 10.491863 4.627503 36 1 0 3.765434 8.310128 6.711936 37 1 0 0.508848 4.673445 9.356964 38 1 0 0.301139 5.402510 11.506935 39 1 0 -0.386395 6.377578 13.651143 40 1 0 0.829881 10.270142 12.277776 41 1 0 1.509434 9.282299 10.112220 42 1 0 5.360748 8.120051 4.807270 43 1 0 5.603798 6.363908 4.908958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228462 0.000000 3 F 5.950592 5.303855 0.000000 4 O 2.854388 4.920585 4.232123 0.000000 5 H 3.745882 5.078780 4.343249 0.978016 0.000000 6 N 7.611261 6.969486 4.047649 4.816625 4.108397 7 N 5.598052 5.956232 4.027216 2.744898 1.927711 8 N 5.648611 6.165720 2.987351 2.949671 2.510128 9 N 2.566248 5.587182 5.272661 4.211309 5.162830 10 N 9.354084 11.583858 12.167560 11.763936 12.726616 11 C 6.850020 6.455347 4.488437 4.014749 3.157103 12 C 6.914206 6.766001 3.022611 4.249019 3.759435 13 C 4.685928 6.135614 2.785957 2.416375 2.488791 14 C 3.358817 4.913290 2.985719 1.375207 1.905505 15 C 3.723406 3.689830 2.415124 2.490184 2.933921 16 C 3.612254 2.338420 3.611566 2.802333 3.143164 17 C 4.722996 1.343215 4.000010 4.126662 4.357125 18 C 5.640468 2.402911 3.561379 5.045277 5.310723 19 C 5.841312 3.592407 2.339892 4.874624 5.120014 20 C 5.124034 4.060786 1.350448 3.804004 4.058705 21 C 2.868270 4.871796 3.226405 2.398683 3.203569 22 C 1.742228 5.013257 4.640096 2.912947 3.868753 23 C 1.714196 6.004408 7.031337 4.523098 5.440829 24 C 2.542474 6.113706 6.599134 4.952429 5.915337 25 C 3.988977 7.097634 7.631186 6.409297 7.373585 26 C 4.704853 8.064035 8.979235 7.375097 8.331320 27 C 6.080097 9.111216 10.010576 8.709550 9.670589 28 C 6.765940 9.304923 9.876309 9.180385 10.144121 29 C 6.299484 8.492298 8.674910 8.434116 9.383751 30 C 4.982984 7.359476 7.469341 7.048863 7.997744 31 C 8.196720 10.547243 11.126965 10.608471 11.571625 32 H 7.363218 6.708855 5.453297 4.593673 3.651292 33 H 7.417438 7.262123 2.767181 4.940259 4.603740 34 H 3.020713 2.591199 4.492902 2.425331 2.778132 35 H 6.284612 2.660848 4.490306 6.026046 6.335021 36 H 3.733012 5.617671 2.997756 3.325844 4.055210 37 H 2.445793 6.605360 8.070467 5.293639 6.157271 38 H 4.432118 8.173907 9.336197 7.230797 8.160582 39 H 6.776666 9.925318 11.031998 9.501243 10.452833 40 H 7.123162 8.895847 8.799693 9.049851 9.978339 41 H 4.920464 6.860595 6.531163 6.602167 7.519025 42 H 5.269991 6.508339 2.254664 3.352163 3.524781 43 H 4.697987 6.961977 3.828267 2.595741 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173343 6.618577 6.149646 0.000000 10 N 15.666128 14.235515 13.682915 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400705 12 C 1.323167 2.200120 1.340179 7.188399 14.596599 13 C 3.609618 2.432535 1.452941 4.917621 12.381932 14 C 4.478353 2.869642 2.437466 3.778631 11.382373 15 C 4.910972 3.726991 3.281247 3.577896 10.926562 16 C 5.526704 4.201875 4.193125 3.978222 11.036170 17 C 6.100656 5.144126 5.121245 4.764455 11.226551 18 C 6.362689 5.813256 5.490806 5.029015 11.068841 19 C 5.631284 5.336064 4.736713 4.990883 11.295127 20 C 4.745825 4.253241 3.528899 4.469128 11.370688 21 C 5.770395 4.327598 3.756790 2.409107 9.955504 22 C 7.078239 5.392279 5.045500 1.301669 8.877460 23 C 9.190062 7.256637 7.183273 2.307292 7.767110 24 C 9.293236 7.566119 7.257008 1.377055 6.865374 25 C 10.618424 8.979257 8.586954 2.459699 5.389593 26 C 11.799289 10.040438 9.745723 3.737192 4.831676 27 C 13.031532 11.342204 10.983331 4.876924 3.509229 28 C 13.201564 11.689190 11.194519 5.074810 2.595169 29 C 12.166220 10.800929 10.209802 4.230106 3.509801 30 C 10.840772 9.427495 8.869337 2.846609 4.832445 31 C 14.558939 13.095019 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146891 33 H 2.151106 3.228110 2.128626 7.335953 14.520223 34 H 5.849471 4.196326 4.458590 4.074390 11.136496 35 H 7.391658 6.893296 6.574817 5.479051 10.800978 36 H 6.017840 4.873644 4.030569 2.576295 9.735613 37 H 10.051811 8.035422 8.076329 3.350236 7.729771 38 H 11.846159 9.956013 9.789019 4.091132 5.632954 39 H 13.942810 12.180179 11.882104 5.839035 3.491947 40 H 12.479173 11.273895 10.588500 4.862949 3.493082 41 H 10.062337 8.801784 8.150154 2.480959 5.648330 42 H 3.934214 3.308020 2.069235 4.966927 12.171461 43 H 4.155961 2.792343 2.085205 5.149537 12.512078 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612657 1.517840 0.000000 15 C 4.645639 4.114310 2.695744 1.577387 0.000000 16 C 5.022732 5.027747 3.891037 2.589657 1.476471 17 C 5.728352 5.713267 4.984774 3.826577 2.448481 18 C 6.292926 5.846770 5.306316 4.376082 2.812364 19 C 5.791600 4.944942 4.520748 3.905632 2.442101 20 C 4.865337 3.896882 3.187935 2.689687 1.467322 21 C 5.470359 4.785873 2.599133 1.467167 1.586473 22 C 6.606363 6.171987 3.887748 2.619464 2.679734 23 C 8.505351 8.404688 6.089233 4.792606 4.887779 24 C 8.791703 8.375989 6.050790 4.834704 4.713028 25 C 10.189129 9.646972 7.336456 6.189840 5.937994 26 C 11.279899 10.865249 8.500222 7.333214 7.179260 27 C 12.569536 12.058009 9.711219 8.584658 8.344794 28 C 12.872748 12.166302 9.906932 8.852477 8.463101 29 C 11.938173 11.099422 8.935706 7.939738 7.447841 30 C 10.575021 9.796142 7.606976 6.570265 6.118742 31 C 14.267810 13.502749 11.268997 10.247556 9.817100 32 H 1.080241 3.137408 4.463141 4.870755 5.412249 33 H 3.151316 1.079551 2.875800 4.062009 4.425178 34 H 5.110743 5.455514 4.160092 2.758283 2.217626 35 H 7.344690 6.893879 6.352799 5.386284 3.812875 36 H 5.942257 4.881178 2.756779 2.175344 2.211879 37 H 9.280255 9.329172 7.031024 5.733450 5.866066 38 H 11.216782 10.978733 8.584431 7.387148 7.378661 39 H 13.423799 12.994117 10.615889 9.476089 9.294656 40 H 12.359274 11.379014 9.330755 8.420095 7.826569 41 H 9.895977 8.990342 6.913056 5.949654 5.389101 42 H 4.146584 2.666704 1.086070 2.177752 2.915633 43 H 3.904368 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074377 3.659006 2.644538 22 C 3.098136 4.146480 4.665075 4.599595 3.857582 23 C 4.748971 5.607966 6.340008 6.639625 6.124035 24 C 4.809405 5.543640 5.970782 6.148826 5.719939 25 C 6.040930 6.588725 6.823555 7.025076 6.759301 26 C 7.158622 7.707391 8.051502 8.348659 8.088132 27 C 8.344275 8.780544 8.990146 9.289447 9.131965 28 C 8.571425 8.888136 8.870741 9.091458 9.043101 29 C 7.673000 7.947849 7.781676 7.900412 7.884200 30 C 6.366500 6.747157 6.681492 6.777206 6.654649 31 C 9.926317 10.165999 10.063046 10.287635 10.314573 32 H 5.547568 6.175073 6.865746 6.523162 5.705490 33 H 5.512932 6.113402 6.001617 4.919229 3.920753 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395214 4.393309 3.715557 2.709083 37 H 5.579844 6.384198 7.203214 7.608182 7.135638 38 H 7.262636 7.902390 8.425946 8.776082 8.434432 39 H 9.230055 9.676635 9.957060 10.306621 10.140546 40 H 8.130091 8.300127 7.947001 7.990550 8.072036 41 H 5.773682 6.113730 5.893185 5.864601 5.763510 42 H 4.309151 5.251118 5.278716 4.281635 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721074 3.028387 2.508344 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309444 5.209109 4.270228 2.794424 29 C 6.492883 5.521988 4.950448 3.765428 2.422063 30 C 5.133213 4.137153 3.768408 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229638 32 H 6.295444 7.319364 9.048543 9.453892 10.879169 33 H 5.003017 6.456218 8.792543 8.603237 9.779524 34 H 2.953480 3.063034 4.299729 4.663303 5.987367 35 H 4.923412 5.325344 6.754649 6.300157 6.963828 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288247 4.840320 2.737432 2.738097 2.162748 39 H 8.220323 6.865123 5.070723 4.653151 3.404464 40 H 6.953958 6.157769 5.889767 4.632822 3.404749 41 H 4.484960 3.744563 4.035314 2.679169 2.147681 42 H 2.758852 4.154232 6.485943 6.219238 7.373016 43 H 3.082916 4.120039 6.095586 6.159885 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912832 13.227970 13.598340 12.712989 11.340647 33 H 11.050884 12.175502 12.169780 11.034502 9.786394 34 H 6.960545 8.219209 8.620576 7.867116 6.541930 35 H 8.145420 8.963254 8.751274 7.671521 6.704293 36 H 6.255149 7.325408 7.327905 6.258891 4.971217 37 H 2.922553 4.252530 5.282348 5.303579 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736074 9.783903 8.717529 7.449426 43 H 8.518504 9.747289 10.032379 9.151066 7.833120 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458534 4.166984 0.000000 34 H 10.006981 5.504086 6.080885 0.000000 35 H 9.853138 7.879715 6.995935 4.191210 0.000000 36 H 8.646041 6.865142 4.864161 3.963009 5.178553 37 H 6.621967 9.745316 9.770890 5.004840 7.558319 38 H 4.582937 11.781740 11.257367 6.905168 8.589653 39 H 2.675690 14.045567 13.147781 9.024564 9.917492 40 H 2.676309 13.174800 11.220718 8.448228 7.758644 41 H 4.595884 10.705694 8.914610 6.104888 5.946254 42 H 11.092767 5.195700 2.573314 4.785295 6.272447 43 H 11.397363 4.810913 3.530609 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591478 2.279704 0.000000 39 H 8.314146 4.705900 2.453791 0.000000 40 H 6.590728 6.321172 4.956572 4.303199 0.000000 41 H 4.194828 4.776308 4.296273 4.955355 2.475330 42 H 2.491768 7.491311 8.824407 10.690180 8.997783 43 H 3.227706 6.971437 8.519141 10.597565 9.609808 41 42 43 41 H 0.000000 42 H 6.657772 0.000000 43 H 7.235658 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795942051 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454460178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000010 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2317 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2703 2502. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001326 -0.000000276 -0.000000124 2 9 -0.000000175 -0.000001646 0.000000025 3 9 -0.000001360 0.000001075 0.000000244 4 8 0.000001077 0.000000665 -0.000000175 5 1 0.000001224 0.000000779 -0.000000053 6 7 0.000000018 0.000002080 -0.000000119 7 7 0.000001013 0.000001551 -0.000000054 8 7 0.000000236 0.000001702 -0.000000062 9 7 -0.000000045 -0.000000060 0.000000046 10 7 -0.000001075 -0.000001887 0.000000226 11 6 0.000000566 0.000001534 -0.000000000 12 6 -0.000000287 0.000002077 0.000000179 13 6 0.000000305 0.000001714 -0.000000166 14 6 0.000000377 0.000000687 -0.000000051 15 6 -0.000000152 0.000000631 -0.000000174 16 6 0.000000069 -0.000000532 0.000000117 17 6 -0.000000779 -0.000000943 0.000000098 18 6 -0.000001266 -0.000001046 0.000000122 19 6 -0.000001144 -0.000000079 0.000000131 20 6 -0.000001098 0.000000404 0.000000004 21 6 0.000000095 0.000000509 0.000000015 22 6 0.000000412 -0.000000020 -0.000000054 23 6 0.000001249 -0.000000674 -0.000000124 24 6 0.000000483 -0.000000643 -0.000000021 25 6 0.000000211 -0.000000853 -0.000000042 26 6 0.000000693 -0.000001243 -0.000000015 27 6 0.000000400 -0.000001307 0.000000078 28 6 -0.000000501 -0.000001407 0.000000194 29 6 -0.000001020 -0.000001159 0.000000186 30 6 -0.000000626 -0.000000787 0.000000068 31 6 -0.000000538 -0.000001919 -0.000000335 32 1 0.000001014 0.000001451 -0.000000141 33 1 -0.000000715 0.000002415 0.000000040 34 1 0.000000573 -0.000000665 -0.000000018 35 1 -0.000001712 -0.000001285 0.000000112 36 1 -0.000000412 0.000000925 0.000000018 37 1 0.000001654 -0.000001042 -0.000000149 38 1 0.000001321 -0.000001315 -0.000000087 39 1 0.000000783 -0.000001788 -0.000000067 40 1 -0.000001547 -0.000001032 0.000000093 41 1 -0.000000988 -0.000000521 0.000000061 42 1 -0.000000320 0.000001899 0.000000013 43 1 0.000000663 0.000002028 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000106 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 87 DE= -1.91D-11 DEPred=-1.15D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00224 0.00292 0.00831 0.01077 Eigenvalues --- 0.01218 0.01443 0.01551 0.01581 0.01806 Eigenvalues --- 0.01865 0.01903 0.01975 0.02048 0.02088 Eigenvalues --- 0.02102 0.02115 0.02151 0.02161 0.02192 Eigenvalues --- 0.02206 0.02212 0.02224 0.02281 0.02384 Eigenvalues --- 0.02443 0.02493 0.02565 0.02581 0.02715 Eigenvalues --- 0.02730 0.03536 0.04608 0.05386 0.05549 Eigenvalues --- 0.05831 0.05912 0.06626 0.06947 0.07580 Eigenvalues --- 0.07680 0.08320 0.09046 0.09980 0.12309 Eigenvalues --- 0.12974 0.14155 0.15647 0.15867 0.15960 Eigenvalues --- 0.15990 0.16002 0.16008 0.16042 0.16090 Eigenvalues --- 0.16530 0.17636 0.18295 0.19427 0.21164 Eigenvalues --- 0.21960 0.22228 0.22850 0.22974 0.23872 Eigenvalues --- 0.24075 0.24270 0.24429 0.24875 0.24997 Eigenvalues --- 0.25025 0.25155 0.25991 0.26890 0.27527 Eigenvalues --- 0.28573 0.29755 0.30507 0.30971 0.31988 Eigenvalues --- 0.32222 0.33195 0.34377 0.34788 0.34987 Eigenvalues --- 0.35067 0.35200 0.35210 0.35335 0.35418 Eigenvalues --- 0.35433 0.35471 0.35586 0.35694 0.35767 Eigenvalues --- 0.35983 0.36031 0.36440 0.40315 0.40795 Eigenvalues --- 0.42106 0.42557 0.43871 0.45822 0.46408 Eigenvalues --- 0.46651 0.47844 0.48557 0.48805 0.49993 Eigenvalues --- 0.50462 0.51068 0.51723 0.52454 0.53590 Eigenvalues --- 0.54524 0.56776 0.57611 0.58095 0.61867 Eigenvalues --- 0.64822 0.67276 1.28392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.54981435D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18786 0.81214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50042 0.00000 -0.00000 0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 0.00000 2.98083 R22 2.77254 0.00000 -0.00000 0.00000 -0.00000 2.77254 R23 2.79013 0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73289 0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.534930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727217 5.241086 7.313617 2 9 0 -1.081351 8.017146 3.886893 3 9 0 3.942461 9.708329 4.066166 4 8 0 3.113867 5.632730 4.849608 5 1 0 3.282127 5.418397 3.910318 6 7 0 5.206228 7.486950 0.927398 7 7 0 4.349415 6.049169 2.434144 8 7 0 4.957285 7.084202 3.061987 9 7 0 2.067190 7.504669 8.473892 10 7 0 -0.540593 9.411108 15.373816 11 6 0 4.522813 6.339687 1.157282 12 6 0 5.457073 7.928642 2.149183 13 6 0 4.960867 7.154017 4.513245 14 6 0 3.562655 6.916477 5.054000 15 6 0 2.450279 8.030526 4.955652 16 6 0 1.092429 7.559620 4.617343 17 6 0 0.153121 8.435559 4.211293 18 6 0 0.395693 9.854137 4.353565 19 6 0 1.685405 10.264657 4.333165 20 6 0 2.693477 9.394606 4.472773 21 6 0 3.119551 7.537862 6.307043 22 6 0 2.338267 6.871693 7.369265 23 6 0 1.066926 5.465428 8.879552 24 6 0 1.346010 6.720200 9.346122 25 6 0 0.942468 7.281829 10.650004 26 6 0 0.409316 6.470505 11.659570 27 6 0 0.024145 7.012981 12.874867 28 6 0 0.174524 8.386491 13.099246 29 6 0 0.712693 9.206917 12.101771 30 6 0 1.092254 8.653151 10.889194 31 6 0 -0.220873 8.953118 14.357194 32 1 0 4.143334 5.700719 0.373294 33 1 0 5.982881 8.833427 2.414364 34 1 0 0.856110 6.508078 4.713494 35 1 0 -0.443173 10.491884 4.627501 36 1 0 3.765455 8.310114 6.711940 37 1 0 0.508863 4.673438 9.356971 38 1 0 0.301192 5.402500 11.506954 39 1 0 -0.386360 6.377572 13.651155 40 1 0 0.829816 10.270152 12.277747 41 1 0 1.509386 9.282305 10.112198 42 1 0 5.360759 8.120033 4.807266 43 1 0 5.603798 6.363888 4.908943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228480 0.000000 3 F 5.950589 5.303860 0.000000 4 O 2.854387 4.920581 4.232123 0.000000 5 H 3.745882 5.078778 4.343253 0.978016 0.000000 6 N 7.611256 6.969460 4.047653 4.816621 4.108393 7 N 5.598051 5.956227 4.027228 2.744898 1.927710 8 N 5.648608 6.165710 2.987354 2.949670 2.510125 9 N 2.566248 5.587173 5.272647 4.211309 5.162830 10 N 9.354082 11.583823 12.167542 11.763936 12.726615 11 C 6.850018 6.455331 4.488448 4.014747 3.157101 12 C 6.914201 6.765979 3.022608 4.249015 3.759431 13 C 4.685924 6.135610 2.785954 2.416374 2.488788 14 C 3.358815 4.913289 2.985717 1.375207 1.905505 15 C 3.723411 3.689829 2.415122 2.490185 2.933925 16 C 3.612264 2.338420 3.611569 2.802332 3.143167 17 C 4.723013 1.343215 4.000013 4.126659 4.357124 18 C 5.640488 2.402910 3.561379 5.045276 5.310721 19 C 5.841328 3.592409 2.339891 4.874625 5.120016 20 C 5.124040 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871798 3.226397 2.398683 3.203569 22 C 1.742228 5.013259 4.640087 2.912946 3.868754 23 C 1.714196 6.004416 7.031330 4.523097 5.440829 24 C 2.542474 6.113700 6.599122 4.952429 5.915337 25 C 3.988977 7.097619 7.631171 6.409297 7.373584 26 C 4.704853 8.064037 8.979221 7.375097 8.331320 27 C 6.080096 9.111210 10.010560 8.709550 9.670589 28 C 6.765939 9.304896 9.876292 9.180385 10.144120 29 C 6.299483 8.492253 8.674892 8.434116 9.383751 30 C 4.982983 7.359435 7.469324 7.048863 7.997743 31 C 8.196719 10.547211 11.126947 10.608471 11.571624 32 H 7.363217 6.708841 5.453310 4.593671 3.651290 33 H 7.417430 7.262095 2.767167 4.940255 4.603736 34 H 3.020718 2.591199 4.492906 2.425331 2.778139 35 H 6.284639 2.660845 4.490306 6.026047 6.335020 36 H 3.733010 5.617673 2.997742 3.325844 4.055209 37 H 2.445793 6.605370 8.070461 5.293638 6.157271 38 H 4.432118 8.173929 9.336184 7.230795 8.160582 39 H 6.776665 9.925322 11.031983 9.501242 10.452833 40 H 7.123161 8.895786 8.799674 9.049852 9.978338 41 H 4.920463 6.860537 6.531145 6.602167 7.519023 42 H 5.269987 6.508338 2.254658 3.352163 3.524779 43 H 4.697981 6.961973 3.828263 2.595740 2.698400 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173337 6.618579 6.149646 0.000000 10 N 15.666121 14.235516 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400700 12 C 1.323167 2.200120 1.340179 7.188394 14.596597 13 C 3.609618 2.432534 1.452940 4.917626 12.381944 14 C 4.478349 2.869644 2.437465 3.778631 11.382374 15 C 4.910963 3.726996 3.281246 3.577889 10.926549 16 C 5.526691 4.201878 4.193121 3.978210 11.036145 17 C 6.100632 5.144123 5.121236 4.764448 11.226525 18 C 6.362660 5.813250 5.490795 5.029015 11.068823 19 C 5.631261 5.336063 4.736706 4.990883 11.295114 20 C 4.745814 4.253244 3.528896 4.469122 11.370674 21 C 5.770389 4.327600 3.756788 2.409108 9.955505 22 C 7.078234 5.392280 5.045499 1.301669 8.877460 23 C 9.190056 7.256636 7.183271 2.307292 7.767109 24 C 9.293229 7.566120 7.257007 1.377055 6.865374 25 C 10.618417 8.979258 8.586955 2.459699 5.389593 26 C 11.799282 10.040438 9.745721 3.737190 4.831676 27 C 13.031525 11.342204 10.983331 4.876923 3.509229 28 C 13.201557 11.689191 11.194522 5.074810 2.595169 29 C 12.166213 10.800931 10.209807 4.230108 3.509801 30 C 10.840765 9.427497 8.869342 2.846611 4.832445 31 C 14.558932 13.095021 12.565344 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146883 33 H 2.151106 3.228110 2.128626 7.335946 14.520221 34 H 5.849465 4.196334 4.458590 4.074371 11.136464 35 H 7.391625 6.893289 6.574806 5.479060 10.800966 36 H 6.017836 4.873646 4.030568 2.576299 9.735622 37 H 10.051805 8.035422 8.076327 3.350236 7.729768 38 H 11.846152 9.956011 9.789013 4.091128 5.632954 39 H 13.942803 12.180178 11.882102 5.839034 3.491947 40 H 12.479167 11.273898 10.588508 4.862952 3.493083 41 H 10.062330 8.801786 8.150162 2.480963 5.648330 42 H 3.934215 3.308021 2.069235 4.966932 12.171476 43 H 4.155963 2.792338 2.085204 5.149547 12.512101 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612653 1.517840 0.000000 15 C 4.645638 4.114300 2.695745 1.577390 0.000000 16 C 5.022727 5.027734 3.891036 2.589656 1.476470 17 C 5.728339 5.713245 4.984771 3.826576 2.448481 18 C 6.292909 5.846743 5.306313 4.376083 2.812364 19 C 5.791589 4.944919 4.520748 3.905635 2.442103 20 C 4.865334 3.896869 3.187935 2.689687 1.467322 21 C 5.470357 4.785867 2.599133 1.467167 1.586474 22 C 6.606361 6.171982 3.887749 2.619463 2.679733 23 C 8.505348 8.404683 6.089232 4.792605 4.887779 24 C 8.791699 8.375984 6.050793 4.834703 4.713023 25 C 10.189125 9.646967 7.336462 6.189840 5.937986 26 C 11.279895 10.865242 8.500222 7.333212 7.179256 27 C 12.569532 12.058004 9.711222 8.584657 8.344788 28 C 12.872744 12.166299 9.906941 8.852478 8.463090 29 C 11.938168 11.099421 8.935721 7.939740 7.447826 30 C 10.575016 9.796140 7.606990 6.570268 6.118727 31 C 14.267805 13.502746 11.269007 10.247556 9.817088 32 H 1.080241 3.137408 4.463141 4.870755 5.412249 33 H 3.151316 1.079551 2.875801 4.062003 4.425163 34 H 5.110745 5.455507 4.160092 2.758282 2.217626 35 H 7.344670 6.893851 6.352799 5.386288 3.812877 36 H 5.942256 4.881173 2.756779 2.175344 2.211878 37 H 9.280252 9.329166 7.031023 5.733448 5.866067 38 H 11.216778 10.978724 8.584425 7.387143 7.378661 39 H 13.423795 12.994110 10.615889 9.476087 9.294652 40 H 12.359268 11.379015 9.330775 8.420099 7.826550 41 H 9.895972 8.990342 6.913075 5.949658 5.389081 42 H 4.146585 2.666704 1.086070 2.177752 2.915635 43 H 3.904366 3.175887 1.092813 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338914 0.000000 21 C 2.639088 3.741354 4.074384 3.659014 2.644538 22 C 3.098134 4.146484 4.665084 4.599603 3.857581 23 C 4.748971 5.607973 6.340022 6.639636 6.124036 24 C 4.809395 5.543637 5.970786 6.148830 5.719934 25 C 6.040915 6.588714 6.823552 7.025075 6.759293 26 C 7.158616 7.707393 8.051513 8.348666 8.088128 27 C 8.344265 8.780540 8.990150 9.289449 9.131958 28 C 8.571403 8.888114 8.870729 9.091450 9.043089 29 C 7.672969 7.947814 7.781649 7.900394 7.884183 30 C 6.366469 6.747124 6.681468 6.777190 6.654632 31 C 9.926293 10.165975 10.063030 10.287624 10.314559 32 H 5.547565 6.175061 6.865730 6.523153 5.705490 33 H 5.512914 6.113375 6.001585 4.919198 3.920733 34 H 1.082050 2.112245 3.396710 3.865782 3.430147 35 H 3.310038 2.181116 1.088788 2.160813 3.326640 36 H 3.477880 4.395217 4.393317 3.715565 2.709083 37 H 5.579845 6.384208 7.203230 7.608194 7.135640 38 H 7.262641 7.902407 8.425970 8.776097 8.434432 39 H 9.230050 9.676639 9.957072 10.306629 10.140542 40 H 8.130052 8.300080 7.946961 7.990522 8.072015 41 H 5.773641 6.113682 5.893145 5.864574 5.763488 42 H 4.309150 5.251118 5.278716 4.281637 2.975032 43 H 4.676243 5.872683 6.294016 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950446 3.765428 2.422063 30 C 5.133217 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295443 7.319362 9.048540 9.453888 10.879164 33 H 5.003009 6.456211 8.792536 8.603230 9.779518 34 H 2.953476 3.063025 4.299721 4.663286 5.987344 35 H 4.923424 5.325360 6.754672 6.300171 6.963834 36 H 1.085130 2.130258 4.480272 3.914136 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288242 4.840317 2.737434 2.738096 2.162747 39 H 8.220321 6.865121 5.070724 4.653150 3.404464 40 H 6.953963 6.157771 5.889764 4.632822 3.404749 41 H 4.484966 3.744566 4.035311 2.679169 2.147681 42 H 2.758853 4.154233 6.485942 6.219241 7.373023 43 H 3.082918 4.120042 6.095586 6.159893 7.451871 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912829 13.227966 13.598334 12.712981 11.340639 33 H 11.050876 12.175495 12.169777 11.034501 9.786392 34 H 6.960532 8.219191 8.620547 7.867079 6.541894 35 H 8.145442 8.963269 8.751268 7.671497 6.704273 36 H 6.255148 7.325409 7.327912 6.258904 4.971230 37 H 2.922555 4.252530 5.282345 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736078 9.783914 8.717548 7.449443 43 H 8.518508 9.747297 10.032398 9.151092 7.833145 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458532 4.166984 0.000000 34 H 10.006950 5.504090 6.080874 0.000000 35 H 9.853128 7.879695 6.995901 4.191210 0.000000 36 H 8.646049 6.865142 4.864154 3.963005 5.178567 37 H 6.621964 9.745313 9.770884 5.004834 7.558344 38 H 4.582937 11.781739 11.257355 6.905167 8.589690 39 H 2.675690 14.045563 13.147773 9.024552 9.917516 40 H 2.676309 13.174791 11.220721 8.448184 7.758603 41 H 4.595884 10.705685 8.914611 6.104843 5.946214 42 H 11.092780 5.195701 2.573314 4.785296 6.272450 43 H 11.397383 4.810910 3.530616 4.753896 7.327033 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591471 2.279712 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590746 6.321167 4.956572 4.303199 0.000000 41 H 4.194849 4.776303 4.296273 4.955355 2.475330 42 H 2.491769 7.491310 8.824399 10.690179 8.997808 43 H 3.227708 6.971437 8.519134 10.597568 9.609842 41 42 43 41 H 0.000000 42 H 6.657797 0.000000 43 H 7.235691 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801958306 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8460476274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000005 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2307. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2458 1715. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001315 -0.000000266 -0.000000132 2 9 -0.000000304 -0.000001678 0.000000015 3 9 -0.000001067 0.000001175 0.000000047 4 8 0.000001107 0.000000663 -0.000000099 5 1 0.000001197 0.000000768 -0.000000128 6 7 0.000000076 0.000001980 0.000000049 7 7 0.000000746 0.000001409 -0.000000120 8 7 0.000000311 0.000001820 -0.000000024 9 7 0.000000069 -0.000000144 -0.000000047 10 7 -0.000000983 -0.000001941 0.000000142 11 6 0.000000706 0.000001642 -0.000000108 12 6 -0.000000207 0.000002123 -0.000000092 13 6 0.000000148 0.000001674 0.000000065 14 6 0.000000338 0.000000997 -0.000000044 15 6 -0.000000213 0.000000046 0.000000138 16 6 -0.000000044 -0.000000443 -0.000000034 17 6 -0.000000338 -0.000000993 0.000000054 18 6 -0.000001208 -0.000000684 0.000000106 19 6 -0.000001764 -0.000000295 0.000000163 20 6 -0.000001078 0.000000489 0.000000126 21 6 0.000000023 0.000000586 -0.000000091 22 6 0.000000403 0.000000113 -0.000000010 23 6 0.000001176 -0.000000746 -0.000000110 24 6 0.000000519 -0.000000566 -0.000000047 25 6 0.000000176 -0.000000890 -0.000000008 26 6 0.000000607 -0.000001243 -0.000000027 27 6 0.000000338 -0.000001465 -0.000000023 28 6 -0.000000426 -0.000001400 0.000000100 29 6 -0.000000887 -0.000001114 0.000000144 30 6 -0.000000555 -0.000000769 0.000000076 31 6 -0.000000706 -0.000001777 -0.000000038 32 1 0.000001035 0.000001446 -0.000000091 33 1 -0.000000713 0.000002347 0.000000054 34 1 0.000000603 -0.000000597 -0.000000070 35 1 -0.000001583 -0.000001391 0.000000207 36 1 -0.000000412 0.000000890 0.000000033 37 1 0.000001643 -0.000001059 -0.000000139 38 1 0.000001229 -0.000001277 -0.000000115 39 1 0.000000697 -0.000001778 -0.000000066 40 1 -0.000001456 -0.000001039 0.000000142 41 1 -0.000000918 -0.000000539 0.000000088 42 1 -0.000000299 0.000001897 0.000000002 43 1 0.000000696 0.000002026 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000043 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 88 DE= 1.36D-12 DEPred=-5.53D-11 R=-2.46D-02 Trust test=-2.46D-02 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00183 0.00298 0.00944 0.01071 Eigenvalues --- 0.01203 0.01483 0.01571 0.01591 0.01808 Eigenvalues --- 0.01866 0.01904 0.02012 0.02065 0.02091 Eigenvalues --- 0.02104 0.02151 0.02155 0.02179 0.02199 Eigenvalues --- 0.02206 0.02212 0.02222 0.02278 0.02390 Eigenvalues --- 0.02443 0.02496 0.02566 0.02603 0.02728 Eigenvalues --- 0.02781 0.03559 0.04966 0.05387 0.05613 Eigenvalues --- 0.05861 0.06075 0.06678 0.07044 0.07678 Eigenvalues --- 0.07738 0.08334 0.09038 0.10018 0.12277 Eigenvalues --- 0.12999 0.14448 0.15654 0.15868 0.15964 Eigenvalues --- 0.15999 0.16002 0.16009 0.16047 0.16096 Eigenvalues --- 0.16568 0.17690 0.18296 0.19427 0.21174 Eigenvalues --- 0.21964 0.22245 0.22862 0.22978 0.23875 Eigenvalues --- 0.24088 0.24285 0.24544 0.24913 0.25001 Eigenvalues --- 0.25049 0.25236 0.25998 0.27037 0.27527 Eigenvalues --- 0.28648 0.30051 0.30713 0.30983 0.31997 Eigenvalues --- 0.32343 0.33197 0.34409 0.34794 0.34996 Eigenvalues --- 0.35067 0.35201 0.35221 0.35339 0.35420 Eigenvalues --- 0.35435 0.35484 0.35603 0.35694 0.35772 Eigenvalues --- 0.35983 0.36034 0.36476 0.40384 0.40734 Eigenvalues --- 0.42109 0.42558 0.43972 0.45830 0.46559 Eigenvalues --- 0.46689 0.47854 0.48662 0.48927 0.50046 Eigenvalues --- 0.50684 0.51161 0.51859 0.52539 0.53580 Eigenvalues --- 0.54624 0.56797 0.57649 0.58188 0.61883 Eigenvalues --- 0.64785 0.67423 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.40691636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77236 0.22764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.441262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727211 5.241088 7.313614 2 9 0 -1.081357 8.017144 3.886896 3 9 0 3.942452 9.708329 4.066152 4 8 0 3.113867 5.632730 4.849607 5 1 0 3.282127 5.418397 3.910317 6 7 0 5.206245 7.486945 0.927400 7 7 0 4.349417 6.049171 2.434145 8 7 0 4.957288 7.084203 3.061989 9 7 0 2.067187 7.504671 8.473890 10 7 0 -0.540583 9.411107 15.373819 11 6 0 4.522823 6.339686 1.157283 12 6 0 5.457086 7.928638 2.149185 13 6 0 4.960865 7.154021 4.513246 14 6 0 3.562652 6.916479 5.053998 15 6 0 2.450276 8.030525 4.955649 16 6 0 1.092425 7.559618 4.617339 17 6 0 0.153115 8.435557 4.211295 18 6 0 0.395685 9.854135 4.353573 19 6 0 1.685397 10.264655 4.333168 20 6 0 2.693472 9.394606 4.472769 21 6 0 3.119546 7.537864 6.307041 22 6 0 2.338262 6.871694 7.369263 23 6 0 1.066922 5.465429 8.879550 24 6 0 1.346006 6.720201 9.346120 25 6 0 0.942467 7.281829 10.650003 26 6 0 0.409312 6.470506 11.659569 27 6 0 0.024144 7.012982 12.874867 28 6 0 0.174528 8.386491 13.099247 29 6 0 0.712699 9.206916 12.101773 30 6 0 1.092258 8.653151 10.889195 31 6 0 -0.220866 8.953117 14.357196 32 1 0 4.143346 5.700717 0.373295 33 1 0 5.982896 8.833421 2.414367 34 1 0 0.856109 6.508075 4.713486 35 1 0 -0.443179 10.491880 4.627519 36 1 0 3.765449 8.310117 6.711938 37 1 0 0.508860 4.673439 9.356969 38 1 0 0.301184 5.402502 11.506951 39 1 0 -0.386363 6.377573 13.651154 40 1 0 0.829826 10.270151 12.277750 41 1 0 1.509391 9.282304 10.112200 42 1 0 5.360755 8.120038 4.807266 43 1 0 5.603797 6.363894 4.908948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228474 0.000000 3 F 5.950592 5.303857 0.000000 4 O 2.854388 4.920584 4.232123 0.000000 5 H 3.745882 5.078782 4.343251 0.978016 0.000000 6 N 7.611260 6.969482 4.047651 4.816624 4.108395 7 N 5.598052 5.956233 4.027221 2.744898 1.927710 8 N 5.648610 6.165719 2.987352 2.949670 2.510126 9 N 2.566248 5.587170 5.272655 4.211309 5.162830 10 N 9.354083 11.583824 12.167551 11.763936 12.726615 11 C 6.850020 6.455346 4.488441 4.014748 3.157102 12 C 6.914204 6.765997 3.022611 4.249017 3.759433 13 C 4.685925 6.135613 2.785956 2.416375 2.488790 14 C 3.358816 4.913290 2.985719 1.375207 1.905505 15 C 3.723410 3.689830 2.415123 2.490184 2.933923 16 C 3.612262 2.338420 3.611567 2.802333 3.143167 17 C 4.723007 1.343215 4.000011 4.126661 4.357127 18 C 5.640479 2.402911 3.561379 5.045277 5.310724 19 C 5.841321 3.592408 2.339892 4.874624 5.120016 20 C 5.124039 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871796 3.226403 2.398683 3.203569 22 C 1.742228 5.013255 4.640093 2.912947 3.868754 23 C 1.714196 6.004411 7.031335 4.523098 5.440829 24 C 2.542474 6.113697 6.599130 4.952429 5.915337 25 C 3.988977 7.097617 7.631180 6.409298 7.373585 26 C 4.704854 8.064033 8.979229 7.375097 8.331321 27 C 6.080097 9.111207 10.010569 8.709551 9.670590 28 C 6.765939 9.304896 9.876301 9.180385 10.144121 29 C 6.299483 8.492255 8.674902 8.434116 9.383751 30 C 4.982983 7.359436 7.469333 7.048863 7.997744 31 C 8.196720 10.547212 11.126956 10.608471 11.571624 32 H 7.363220 6.708856 5.453302 4.593672 3.651291 33 H 7.417435 7.262116 2.767177 4.940258 4.603738 34 H 3.020719 2.591199 4.492903 2.425331 2.778137 35 H 6.284626 2.660848 4.490306 6.026047 6.335022 36 H 3.733010 5.617671 2.997752 3.325844 4.055210 37 H 2.445793 6.605365 8.070466 5.293639 6.157272 38 H 4.432119 8.173922 9.336191 7.230796 8.160583 39 H 6.776666 9.925318 11.031992 9.501243 10.452834 40 H 7.123161 8.895791 8.799684 9.049852 9.978338 41 H 4.920463 6.860540 6.531154 6.602167 7.519024 42 H 5.269988 6.508339 2.254662 3.352163 3.524780 43 H 4.697981 6.961976 3.828266 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173342 6.618578 6.149647 0.000000 10 N 15.666125 14.235515 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400702 12 C 1.323167 2.200120 1.340179 7.188397 14.596599 13 C 3.609618 2.432535 1.452941 4.917624 12.381939 14 C 4.478352 2.869643 2.437466 3.778631 11.382374 15 C 4.910971 3.726994 3.281247 3.577891 10.926552 16 C 5.526703 4.201878 4.193125 3.978211 11.036150 17 C 6.100652 5.144128 5.121244 4.764445 11.226525 18 C 6.362683 5.813257 5.490804 5.029007 11.068816 19 C 5.631279 5.336066 4.736712 4.990877 11.295110 20 C 4.745823 4.253243 3.528898 4.469123 11.370677 21 C 5.770393 4.327599 3.756789 2.409107 9.955504 22 C 7.078238 5.392279 5.045500 1.301669 8.877460 23 C 9.190061 7.256637 7.183272 2.307292 7.767109 24 C 9.293234 7.566119 7.257008 1.377055 6.865374 25 C 10.618422 8.979258 8.586955 2.459699 5.389592 26 C 11.799286 10.040438 9.745722 3.737190 4.831676 27 C 13.031530 11.342204 10.983331 4.876923 3.509229 28 C 13.201561 11.689190 11.194521 5.074810 2.595169 29 C 12.166218 10.800930 10.209806 4.230107 3.509801 30 C 10.840770 9.427496 8.869342 2.846611 4.832445 31 C 14.558936 13.095020 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146886 33 H 2.151106 3.228110 2.128626 7.335951 14.520224 34 H 5.849472 4.196331 4.458591 4.074378 11.136474 35 H 7.391651 6.893296 6.574815 5.479044 10.800950 36 H 6.017839 4.873645 4.030568 2.576298 9.735619 37 H 10.051810 8.035422 8.076328 3.350236 7.729769 38 H 11.846156 9.956012 9.789014 4.091129 5.632954 39 H 13.942807 12.180178 11.882102 5.839034 3.491947 40 H 12.479171 11.273897 10.588506 4.862951 3.493082 41 H 10.062335 8.801785 8.150160 2.480963 5.648330 42 H 3.934214 3.308021 2.069235 4.966930 12.171470 43 H 4.155961 2.792341 2.085204 5.149543 12.512092 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612656 1.517840 0.000000 15 C 4.645640 4.114307 2.695744 1.577388 0.000000 16 C 5.022733 5.027745 3.891037 2.589657 1.476470 17 C 5.728352 5.713263 4.984774 3.826577 2.448481 18 C 6.292924 5.846763 5.306315 4.376083 2.812364 19 C 5.791599 4.944936 4.520748 3.905633 2.442101 20 C 4.865338 3.896879 3.187935 2.689687 1.467322 21 C 5.470359 4.785871 2.599132 1.467167 1.586473 22 C 6.606363 6.171985 3.887748 2.619463 2.679733 23 C 8.505351 8.404686 6.089232 4.792605 4.887779 24 C 8.791702 8.375988 6.050791 4.834704 4.713025 25 C 10.189127 9.646971 7.336459 6.189840 5.937988 26 C 11.279898 10.865246 8.500220 7.333213 7.179257 27 C 12.569535 12.058007 9.711220 8.584657 8.344790 28 C 12.872746 12.166302 9.906938 8.852478 8.463093 29 C 11.938170 11.099423 8.935716 7.939740 7.447829 30 C 10.575019 9.796143 7.606986 6.570267 6.118730 31 C 14.267807 13.502749 11.269003 10.247556 9.817091 32 H 1.080241 3.137408 4.463141 4.870756 5.412251 33 H 3.151316 1.079551 2.875800 4.062007 4.425173 34 H 5.110747 5.455514 4.160092 2.758282 2.217626 35 H 7.344688 6.893872 6.352799 5.386285 3.812876 36 H 5.942257 4.881176 2.756778 2.175344 2.211878 37 H 9.280255 9.329170 7.031023 5.733449 5.866067 38 H 11.216781 10.978728 8.584425 7.387144 7.378662 39 H 13.423798 12.994113 10.615888 9.476087 9.294653 40 H 12.359271 11.379018 9.330770 8.420098 7.826554 41 H 9.895974 8.990345 6.913070 5.949657 5.389085 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175884 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741352 4.074379 3.659008 2.644538 22 C 3.098134 4.146479 4.665076 4.599596 3.857581 23 C 4.748971 5.607968 6.340013 6.639629 6.124036 24 C 4.809397 5.543633 5.970777 6.148823 5.719935 25 C 6.040918 6.588711 6.823544 7.025069 6.759294 26 C 7.158618 7.707389 8.051503 8.348659 8.088129 27 C 8.344268 8.780537 8.990141 9.289443 9.131960 28 C 8.571408 8.888113 8.870722 9.091445 9.043092 29 C 7.672974 7.947815 7.781644 7.900390 7.884186 30 C 6.366475 6.747124 6.681462 6.777186 6.654635 31 C 9.926298 10.165974 10.063023 10.287619 10.314562 32 H 5.547571 6.175074 6.865746 6.523162 5.705492 33 H 5.512927 6.113395 6.001608 4.919220 3.920747 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393311 3.715559 2.709083 37 H 5.579845 6.384203 7.203221 7.608187 7.135640 38 H 7.262642 7.902401 8.425958 8.776089 8.434432 39 H 9.230052 9.676635 9.957062 10.306622 10.140543 40 H 8.130058 8.300082 7.946957 7.990520 8.072019 41 H 5.773647 6.113685 5.893141 5.864571 5.763492 42 H 4.309150 5.251118 5.278716 4.281636 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270228 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727397 6.620194 5.705426 4.229637 32 H 6.295444 7.319364 9.048543 9.453891 10.879167 33 H 5.003014 6.456216 8.792540 8.603235 9.779522 34 H 2.953478 3.063029 4.299726 4.663293 5.987352 35 H 4.923415 5.325347 6.754656 6.300154 6.963817 36 H 1.085130 2.130257 4.480272 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288243 4.840318 2.737434 2.738096 2.162747 39 H 8.220321 6.865121 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035311 2.679169 2.147681 42 H 2.758852 4.154233 6.485942 6.219240 7.373020 43 H 3.082916 4.120040 6.095585 6.159889 7.451866 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912832 13.227969 13.598337 12.712984 11.340643 33 H 11.050880 12.175499 12.169780 11.034505 9.786397 34 H 6.960539 8.219199 8.620557 7.867089 6.541904 35 H 8.145423 8.963251 8.751252 7.671483 6.704259 36 H 6.255147 7.325408 7.327910 6.258901 4.971227 37 H 2.922555 4.252530 5.282346 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736075 9.783910 8.717542 7.449439 43 H 8.518504 9.747292 10.032390 9.151084 7.833137 31 32 33 34 35 31 C 0.000000 32 H 15.005797 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006960 5.504091 6.080882 0.000000 35 H 9.853113 7.879713 6.995925 4.191210 0.000000 36 H 8.646046 6.865142 4.864159 3.963007 5.178556 37 H 6.621965 9.745317 9.770888 5.004839 7.558328 38 H 4.582937 11.781742 11.257359 6.905172 8.589670 39 H 2.675690 14.045566 13.147777 9.024560 9.917496 40 H 2.676309 13.174794 11.220724 8.448195 7.758592 41 H 4.595884 10.705688 8.914616 6.104854 5.946203 42 H 11.092775 5.195700 2.573314 4.785296 6.272447 43 H 11.397375 4.810912 3.530611 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591472 2.279711 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590741 6.321168 4.956572 4.303199 0.000000 41 H 4.194844 4.776304 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824399 10.690177 8.997801 43 H 3.227705 6.971436 8.519132 10.597564 9.609833 41 42 43 41 H 0.000000 42 H 6.657791 0.000000 43 H 7.235683 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799389766 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457907806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2493 1735. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001331 -0.000000264 -0.000000131 2 9 -0.000000254 -0.000001671 0.000000040 3 9 -0.000001208 0.000001151 0.000000148 4 8 0.000001075 0.000000654 -0.000000126 5 1 0.000001203 0.000000781 -0.000000103 6 7 -0.000000027 0.000002069 -0.000000047 7 7 0.000000920 0.000001420 -0.000000063 8 7 0.000000285 0.000001740 -0.000000027 9 7 0.000000039 -0.000000125 0.000000025 10 7 -0.000000990 -0.000001973 0.000000046 11 6 0.000000679 0.000001651 -0.000000060 12 6 -0.000000252 0.000002069 -0.000000017 13 6 0.000000262 0.000001704 -0.000000055 14 6 0.000000391 0.000000812 0.000000006 15 6 -0.000000282 0.000000374 -0.000000066 16 6 0.000000039 -0.000000508 0.000000047 17 6 -0.000000519 -0.000000917 0.000000060 18 6 -0.000001273 -0.000000985 0.000000118 19 6 -0.000001414 -0.000000013 0.000000112 20 6 -0.000001086 0.000000320 0.000000116 21 6 0.000000053 0.000000547 -0.000000030 22 6 0.000000403 0.000000044 -0.000000022 23 6 0.000001207 -0.000000705 -0.000000098 24 6 0.000000493 -0.000000579 -0.000000043 25 6 0.000000192 -0.000000880 -0.000000005 26 6 0.000000676 -0.000001230 -0.000000083 27 6 0.000000342 -0.000001624 -0.000000044 28 6 -0.000000412 -0.000001466 -0.000000018 29 6 -0.000000847 -0.000001017 -0.000000011 30 6 -0.000000581 -0.000000828 0.000000039 31 6 -0.000000779 -0.000001631 0.000000310 32 1 0.000001023 0.000001453 -0.000000104 33 1 -0.000000730 0.000002382 0.000000050 34 1 0.000000591 -0.000000624 -0.000000027 35 1 -0.000001661 -0.000001324 0.000000111 36 1 -0.000000411 0.000000910 0.000000029 37 1 0.000001646 -0.000001048 -0.000000150 38 1 0.000001256 -0.000001272 -0.000000096 39 1 0.000000709 -0.000001781 -0.000000032 40 1 -0.000001497 -0.000001009 0.000000151 41 1 -0.000000949 -0.000000535 0.000000101 42 1 -0.000000312 0.000001896 0.000000017 43 1 0.000000669 0.000002030 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000041 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 89 DE= 1.68D-11 DEPred=-6.44D-12 R=-2.61D+00 Trust test=-2.61D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00183 0.00276 0.00860 0.01077 Eigenvalues --- 0.01213 0.01476 0.01573 0.01578 0.01806 Eigenvalues --- 0.01866 0.01903 0.01989 0.02055 0.02090 Eigenvalues --- 0.02102 0.02112 0.02151 0.02161 0.02192 Eigenvalues --- 0.02206 0.02212 0.02224 0.02279 0.02386 Eigenvalues --- 0.02442 0.02498 0.02569 0.02581 0.02729 Eigenvalues --- 0.02770 0.03543 0.04624 0.05374 0.05610 Eigenvalues --- 0.05854 0.05945 0.06674 0.06987 0.07640 Eigenvalues --- 0.07712 0.08321 0.09055 0.10101 0.12309 Eigenvalues --- 0.12962 0.14243 0.15646 0.15869 0.15961 Eigenvalues --- 0.15989 0.16002 0.16009 0.16042 0.16089 Eigenvalues --- 0.16586 0.17665 0.18290 0.19413 0.21177 Eigenvalues --- 0.21958 0.22259 0.22830 0.22972 0.23865 Eigenvalues --- 0.24079 0.24266 0.24450 0.24896 0.25001 Eigenvalues --- 0.25051 0.25166 0.25991 0.27017 0.27559 Eigenvalues --- 0.28570 0.29782 0.30555 0.30965 0.31943 Eigenvalues --- 0.32294 0.33194 0.34388 0.34805 0.34989 Eigenvalues --- 0.35072 0.35203 0.35212 0.35333 0.35418 Eigenvalues --- 0.35432 0.35468 0.35581 0.35697 0.35767 Eigenvalues --- 0.35982 0.36034 0.36399 0.40312 0.40967 Eigenvalues --- 0.42097 0.42556 0.43925 0.45827 0.46417 Eigenvalues --- 0.46659 0.47852 0.48637 0.48807 0.50033 Eigenvalues --- 0.50415 0.51110 0.51899 0.52482 0.53601 Eigenvalues --- 0.54590 0.56778 0.57627 0.58125 0.61870 Eigenvalues --- 0.64822 0.67393 1.28357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.86520905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29574817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 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R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 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0.00000 -0.00001 -0.00001 -0.23623 D60 -2.57341 0.00000 0.00000 -0.00001 -0.00001 -2.57342 D61 2.28089 0.00000 0.00000 0.00000 0.00000 2.28089 D62 -0.05630 0.00000 0.00000 0.00000 0.00000 -0.05629 D63 3.12890 -0.00000 0.00000 -0.00000 -0.00000 3.12889 D64 -0.20710 0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 -0.00000 -0.00000 -0.02922 D66 2.91797 0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00001 -0.00001 -2.84938 D68 0.46051 -0.00000 0.00000 -0.00001 -0.00001 0.46050 D69 0.48306 -0.00000 0.00000 -0.00001 -0.00001 0.48306 D70 -2.49024 -0.00000 0.00000 -0.00001 -0.00001 -2.49025 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25003 D72 2.71212 0.00000 0.00000 0.00001 0.00001 2.71213 D73 2.79425 0.00000 0.00000 0.00002 0.00002 2.79426 D74 -0.24736 0.00000 0.00000 0.00001 0.00001 -0.24735 D75 -0.05143 0.00000 0.00000 0.00002 0.00002 -0.05141 D76 3.07330 0.00000 0.00000 0.00002 0.00002 3.07332 D77 1.28510 0.00000 0.00000 0.00002 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0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.575312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727236 5.241076 7.313626 2 9 0 -1.081338 8.017165 3.886898 3 9 0 3.942486 9.708327 4.066199 4 8 0 3.113862 5.632727 4.849606 5 1 0 3.282119 5.418395 3.910315 6 7 0 5.206195 7.486962 0.927392 7 7 0 4.349403 6.049166 2.434137 8 7 0 4.957276 7.084197 3.061981 9 7 0 2.067198 7.504664 8.473895 10 7 0 -0.540626 9.411116 15.373801 11 6 0 4.522785 6.339695 1.157275 12 6 0 5.457051 7.928645 2.149177 13 6 0 4.960870 7.154003 4.513239 14 6 0 3.562660 6.916469 5.054002 15 6 0 2.450289 8.030528 4.955664 16 6 0 1.092437 7.559629 4.617356 17 6 0 0.153136 8.435572 4.211299 18 6 0 0.395715 9.854148 4.353564 19 6 0 1.685429 10.264666 4.333170 20 6 0 2.693495 9.394607 4.472789 21 6 0 3.119565 7.537853 6.307048 22 6 0 2.338280 6.871685 7.369271 23 6 0 1.066942 5.465420 8.879560 24 6 0 1.346019 6.720195 9.346126 25 6 0 0.942470 7.281826 10.650004 26 6 0 0.409340 6.470500 11.659580 27 6 0 0.024160 7.012979 12.874872 28 6 0 0.174508 8.386494 13.099238 29 6 0 0.712656 9.206923 12.101753 30 6 0 1.092227 8.653154 10.889181 31 6 0 -0.220898 8.953124 14.357182 32 1 0 4.143300 5.700731 0.373287 33 1 0 5.982858 8.833431 2.414359 34 1 0 0.856111 6.508090 4.713513 35 1 0 -0.443150 10.491901 4.627489 36 1 0 3.765476 8.310099 6.711945 37 1 0 0.508879 4.673430 9.356979 38 1 0 0.301240 5.402491 11.506973 39 1 0 -0.386328 6.377567 13.651168 40 1 0 0.829756 10.270162 12.277719 41 1 0 1.509342 9.282310 10.112178 42 1 0 5.360772 8.120013 4.807263 43 1 0 5.603797 6.363865 4.908927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228501 0.000000 3 F 5.950584 5.303865 0.000000 4 O 2.854386 4.920574 4.232123 0.000000 5 H 3.745883 5.078771 4.343259 0.978016 0.000000 6 N 7.611251 6.969423 4.047657 4.816617 4.108389 7 N 5.598052 5.956214 4.027240 2.744899 1.927710 8 N 5.648606 6.165693 2.987358 2.949668 2.510123 9 N 2.566248 5.587171 5.272629 4.211309 5.162830 10 N 9.354082 11.583799 12.167518 11.763936 12.726614 11 C 6.850016 6.455304 4.488459 4.014745 3.157099 12 C 6.914195 6.765948 3.022606 4.249011 3.759427 13 C 4.685920 6.135603 2.785951 2.416374 2.488786 14 C 3.358814 4.913286 2.985715 1.375206 1.905505 15 C 3.723417 3.689828 2.415121 2.490186 2.933928 16 C 3.612275 2.338420 3.611572 2.802329 3.143167 17 C 4.723032 1.343215 4.000017 4.126654 4.357119 18 C 5.640510 2.402909 3.561380 5.045273 5.310716 19 C 5.841346 3.592412 2.339891 4.874626 5.120016 20 C 5.124046 4.060786 1.350449 3.804004 4.058709 21 C 2.868269 4.871802 3.226386 2.398682 3.203569 22 C 1.742228 5.013266 4.640076 2.912946 3.868755 23 C 1.714196 6.004430 7.031320 4.523097 5.440829 24 C 2.542474 6.113703 6.599106 4.952429 5.915337 25 C 3.988977 7.097614 7.631152 6.409297 7.373584 26 C 4.704853 8.064048 8.979202 7.375097 8.331320 27 C 6.080096 9.111213 10.010540 8.709550 9.670589 28 C 6.765938 9.304878 9.876269 9.180385 10.144120 29 C 6.299482 8.492219 8.674868 8.434116 9.383749 30 C 4.982982 7.359405 7.469301 7.048863 7.997742 31 C 8.196719 10.547190 11.126923 10.608471 11.571623 32 H 7.363217 6.708814 5.453325 4.593670 3.651289 33 H 7.417422 7.262061 2.767153 4.940250 4.603731 34 H 3.020724 2.591198 4.492911 2.425329 2.778143 35 H 6.284670 2.660842 4.490305 6.026047 6.335017 36 H 3.733008 5.617679 2.997724 3.325843 4.055209 37 H 2.445794 6.605388 8.070452 5.293638 6.157271 38 H 4.432119 8.173958 9.336167 7.230795 8.160583 39 H 6.776666 9.925335 11.031964 9.501243 10.452834 40 H 7.123160 8.895738 8.799648 9.049852 9.978336 41 H 4.920462 6.860490 6.531121 6.602167 7.519021 42 H 5.269983 6.508336 2.254652 3.352162 3.524777 43 H 4.697974 6.961966 3.828259 2.595739 2.698393 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173329 6.618580 6.149646 0.000000 10 N 15.666111 14.235518 13.682923 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805126 15.400694 12 C 1.323167 2.200121 1.340179 7.188388 14.596593 13 C 3.609618 2.432534 1.452940 4.917631 12.381955 14 C 4.478345 2.869646 2.437464 3.778630 11.382375 15 C 4.910952 3.727000 3.281244 3.577882 10.926535 16 C 5.526673 4.201877 4.193114 3.978200 11.036122 17 C 6.100599 5.144112 5.121221 4.764446 11.226506 18 C 6.362621 5.813238 5.490779 5.029021 11.068813 19 C 5.631230 5.336058 4.736695 4.990887 11.295105 20 C 4.745799 4.253247 3.528892 4.469114 11.370659 21 C 5.770382 4.327601 3.756787 2.409108 9.955507 22 C 7.078227 5.392281 5.045498 1.301669 8.877461 23 C 9.190050 7.256637 7.183270 2.307292 7.767107 24 C 9.293221 7.566121 7.257007 1.377055 6.865373 25 C 10.618408 8.979260 8.586956 2.459699 5.389592 26 C 11.799274 10.040439 9.745720 3.737189 4.831676 27 C 13.031517 11.342205 10.983330 4.876922 3.509229 28 C 13.201547 11.689192 11.194524 5.074810 2.595169 29 C 12.166203 10.800933 10.209811 4.230109 3.509801 30 C 10.840755 9.427498 8.869346 2.846613 4.832445 31 C 14.558922 13.095022 12.565346 6.476611 1.159956 32 H 2.151139 2.100236 3.131391 8.554778 16.146874 33 H 2.151106 3.228110 2.128626 7.335938 14.520217 34 H 5.849456 4.196338 4.458589 4.074354 11.136434 35 H 7.391582 6.893276 6.574790 5.479076 10.800963 36 H 6.017830 4.873647 4.030566 2.576303 9.735630 37 H 10.051799 8.035423 8.076326 3.350236 7.729765 38 H 11.846144 9.956011 9.789009 4.091125 5.632954 39 H 13.942795 12.180179 11.882100 5.839032 3.491946 40 H 12.479156 11.273900 10.588514 4.862954 3.493083 41 H 10.062320 8.801788 8.150167 2.480967 5.648330 42 H 3.934215 3.308021 2.069235 4.966938 12.171490 43 H 4.155966 2.792333 2.085204 5.149558 12.512124 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054502 3.612648 1.517840 0.000000 15 C 4.645634 4.114288 2.695747 1.577392 0.000000 16 C 5.022717 5.027717 3.891034 2.589655 1.476469 17 C 5.728316 5.713216 4.984766 3.826575 2.448480 18 C 6.292882 5.846709 5.306309 4.376084 2.812364 19 C 5.791571 4.944891 4.520748 3.905638 2.442106 20 C 4.865329 3.896852 3.187936 2.689688 1.467321 21 C 5.470354 4.785860 2.599134 1.467166 1.586474 22 C 6.606358 6.171975 3.887750 2.619462 2.679732 23 C 8.505345 8.404677 6.089232 4.792604 4.887779 24 C 8.791695 8.375978 6.050796 4.834703 4.713018 25 C 10.189120 9.646962 7.336467 6.189840 5.937977 26 C 11.279891 10.865235 8.500223 7.333211 7.179251 27 C 12.569528 12.057997 9.711226 8.584656 8.344781 28 C 12.872738 12.166294 9.906951 8.852478 8.463078 29 C 11.938161 11.099417 8.935734 7.939742 7.447809 30 C 10.575010 9.796136 7.607003 6.570269 6.118711 31 C 14.267799 13.502742 11.269018 10.247557 9.817075 32 H 1.080241 3.137409 4.463141 4.870755 5.412248 33 H 3.151316 1.079551 2.875802 4.061996 4.425147 34 H 5.110743 5.455498 4.160091 2.758281 2.217625 35 H 7.344639 6.893816 6.352799 5.386292 3.812879 36 H 5.942253 4.881166 2.756780 2.175343 2.211877 37 H 9.280250 9.329161 7.031023 5.733447 5.866068 38 H 11.216775 10.978715 8.584420 7.387139 7.378661 39 H 13.423792 12.994103 10.615890 9.476085 9.294647 40 H 12.359261 11.379013 9.330793 8.420102 7.826531 41 H 9.895964 8.990339 6.913093 5.949661 5.389060 42 H 4.146585 2.666705 1.086070 2.177752 2.915638 43 H 3.904364 3.175892 1.092814 2.119589 3.567150 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412431 1.446182 0.000000 19 C 2.783814 2.389217 1.353626 0.000000 20 C 2.439556 2.727921 2.346313 1.338914 0.000000 21 C 2.639087 3.741359 4.074394 3.659023 2.644538 22 C 3.098133 4.146491 4.665097 4.599613 3.857580 23 C 4.748973 5.607986 6.340041 6.639650 6.124037 24 C 4.809388 5.543639 5.970797 6.148837 5.719929 25 C 6.040902 6.588710 6.823557 7.025077 6.759284 26 C 7.158613 7.707401 8.051529 8.348675 8.088123 27 C 8.344257 8.780542 8.990161 9.289454 9.131950 28 C 8.571384 8.888100 8.870724 9.091444 9.043076 29 C 7.672940 7.947787 7.781631 7.900379 7.884165 30 C 6.366442 6.747099 6.681452 6.777178 6.654616 31 C 9.926272 10.165958 10.063022 10.287615 10.314544 32 H 5.547558 6.175039 6.865703 6.523136 5.705486 33 H 5.512892 6.113342 6.001546 4.919163 3.920709 34 H 1.082050 2.112245 3.396709 3.865785 3.430148 35 H 3.310038 2.181115 1.088788 2.160813 3.326640 36 H 3.477880 4.395223 4.393329 3.715575 2.709082 37 H 5.579849 6.384223 7.203250 7.608209 7.135642 38 H 7.262648 7.902429 8.425998 8.776114 8.434431 39 H 9.230047 9.676649 9.957090 10.306638 10.140537 40 H 8.130016 8.300041 7.946929 7.990498 8.071992 41 H 5.773604 6.113643 5.893114 5.864551 5.763466 42 H 4.309151 5.251117 5.278718 4.281640 2.975035 43 H 4.676241 5.872679 6.294015 5.558898 4.224390 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028388 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492889 5.521991 4.950444 3.765428 2.422063 30 C 5.133219 4.137155 3.768404 2.486315 1.400062 31 C 8.829855 7.727398 6.620193 5.705426 4.229637 32 H 6.295441 7.319360 9.048538 9.453885 10.879159 33 H 5.002999 6.456202 8.792528 8.603222 9.779511 34 H 2.953471 3.063017 4.299716 4.663271 5.987324 35 H 4.923440 5.325382 6.754702 6.300193 6.963850 36 H 1.085130 2.130259 4.480273 3.914138 4.953283 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288238 4.840314 2.737437 2.738095 2.162747 39 H 8.220319 6.865120 5.070725 4.653150 3.404464 40 H 6.953967 6.157772 5.889762 4.632822 3.404749 41 H 4.484970 3.744568 4.035309 2.679169 2.147681 42 H 2.758854 4.154235 6.485942 6.219245 7.373029 43 H 3.082920 4.120045 6.095588 6.159901 7.451885 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912826 13.227961 13.598326 12.712971 11.340630 33 H 11.050866 12.175486 12.169771 11.034497 9.786388 34 H 6.960521 8.219175 8.620520 7.867043 6.541860 35 H 8.145471 8.963292 8.751272 7.671485 6.704264 36 H 6.255147 7.325410 7.327919 6.258916 4.971242 37 H 2.922557 4.252530 5.282343 5.303571 4.304201 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736081 9.783925 8.717565 7.449459 43 H 8.518513 9.747307 10.032417 9.151119 7.833170 31 32 33 34 35 31 C 0.000000 32 H 15.005786 0.000000 33 H 13.458526 4.166984 0.000000 34 H 10.006922 5.504091 6.080860 0.000000 35 H 9.853129 7.879663 6.995860 4.191209 0.000000 36 H 8.646057 6.865140 4.864145 3.963001 5.178586 37 H 6.621962 9.745312 9.770876 5.004830 7.558376 38 H 4.582937 11.781738 11.257342 6.905167 8.589733 39 H 2.675690 14.045561 13.147763 9.024542 9.917547 40 H 2.676309 13.174779 11.220719 8.448142 7.758574 41 H 4.595884 10.705673 8.914609 6.104800 5.946187 42 H 11.092793 5.195701 2.573314 4.785296 6.272455 43 H 11.397405 4.810907 3.530624 4.753895 7.327036 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591465 2.279718 0.000000 39 H 8.314143 4.705904 2.453792 0.000000 40 H 6.590762 6.321163 4.956572 4.303199 0.000000 41 H 4.194868 4.776298 4.296273 4.955355 2.475330 42 H 2.491769 7.491309 8.824392 10.690179 8.997831 43 H 3.227712 6.971437 8.519129 10.597573 9.609877 41 42 43 41 H 0.000000 42 H 6.657820 0.000000 43 H 7.235724 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258687 0.0643702 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8807820474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8466338267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000001 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1761 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1767 1274. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001301 -0.000000267 -0.000000113 2 9 -0.000000267 -0.000001652 0.000000048 3 9 -0.000001072 0.000001175 -0.000000078 4 8 0.000001136 0.000000561 -0.000000084 5 1 0.000001166 0.000000797 -0.000000128 6 7 0.000000161 0.000001909 0.000000094 7 7 0.000000513 0.000001346 -0.000000139 8 7 0.000000311 0.000001814 0.000000030 9 7 0.000000150 -0.000000117 -0.000000030 10 7 -0.000000966 -0.000001885 0.000000271 11 6 0.000000877 0.000001771 -0.000000093 12 6 -0.000000166 0.000002122 -0.000000376 13 6 0.000000105 0.000001684 0.000000148 14 6 0.000000282 0.000001111 -0.000000031 15 6 -0.000000142 -0.000000143 0.000000239 16 6 -0.000000140 -0.000000376 -0.000000157 17 6 -0.000000331 -0.000001176 -0.000000000 18 6 -0.000001235 -0.000000403 0.000000134 19 6 -0.000001838 -0.000000491 0.000000225 20 6 -0.000000992 0.000000631 0.000000120 21 6 -0.000000028 0.000000670 -0.000000032 22 6 0.000000379 0.000000116 -0.000000085 23 6 0.000001141 -0.000000759 -0.000000141 24 6 0.000000516 -0.000000609 -0.000000024 25 6 0.000000175 -0.000000881 -0.000000043 26 6 0.000000533 -0.000001263 0.000000011 27 6 0.000000300 -0.000001301 0.000000031 28 6 -0.000000428 -0.000001329 0.000000203 29 6 -0.000000893 -0.000001196 0.000000305 30 6 -0.000000532 -0.000000728 0.000000121 31 6 -0.000000638 -0.000001978 -0.000000427 32 1 0.000001059 0.000001445 -0.000000040 33 1 -0.000000699 0.000002308 0.000000086 34 1 0.000000626 -0.000000618 -0.000000113 35 1 -0.000001572 -0.000001432 0.000000285 36 1 -0.000000412 0.000000881 0.000000056 37 1 0.000001643 -0.000001053 -0.000000143 38 1 0.000001171 -0.000001269 -0.000000140 39 1 0.000000673 -0.000001766 -0.000000117 40 1 -0.000001394 -0.000001081 0.000000144 41 1 -0.000000874 -0.000000544 0.000000092 42 1 -0.000000283 0.000001928 0.000000013 43 1 0.000000684 0.000002049 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002308 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000740 RMS 0.000000139 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 90 DE= 1.50D-11 DEPred=-1.58D-11 R=-9.53D-01 Trust test=-9.53D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00243 0.00349 0.00960 0.01068 Eigenvalues --- 0.01202 0.01507 0.01572 0.01650 0.01815 Eigenvalues --- 0.01868 0.01905 0.02016 0.02072 0.02097 Eigenvalues --- 0.02105 0.02151 0.02154 0.02178 0.02203 Eigenvalues --- 0.02206 0.02213 0.02220 0.02293 0.02409 Eigenvalues --- 0.02446 0.02505 0.02569 0.02630 0.02743 Eigenvalues --- 0.02836 0.03594 0.05097 0.05379 0.05789 Eigenvalues --- 0.05941 0.06442 0.06855 0.07054 0.07756 Eigenvalues --- 0.08033 0.08535 0.09064 0.10069 0.12271 Eigenvalues --- 0.13122 0.14884 0.15761 0.15877 0.15967 Eigenvalues --- 0.16001 0.16009 0.16015 0.16050 0.16105 Eigenvalues --- 0.16650 0.17732 0.18319 0.19462 0.21185 Eigenvalues --- 0.21991 0.22376 0.22873 0.22987 0.23878 Eigenvalues --- 0.24099 0.24303 0.24568 0.24964 0.25005 Eigenvalues --- 0.25133 0.25501 0.26008 0.27388 0.27594 Eigenvalues --- 0.29077 0.30185 0.30812 0.31368 0.32390 Eigenvalues --- 0.33208 0.33319 0.34434 0.34874 0.35029 Eigenvalues --- 0.35069 0.35206 0.35277 0.35342 0.35424 Eigenvalues --- 0.35461 0.35540 0.35666 0.35729 0.35770 Eigenvalues --- 0.35988 0.36036 0.37011 0.40582 0.40943 Eigenvalues --- 0.42231 0.42579 0.44622 0.45836 0.46590 Eigenvalues --- 0.46715 0.47865 0.48777 0.48985 0.50104 Eigenvalues --- 0.50885 0.51369 0.52500 0.53036 0.53757 Eigenvalues --- 0.55641 0.56792 0.57713 0.58298 0.61896 Eigenvalues --- 0.64887 0.68671 1.28786 Eigenvalue 1 is 9.57D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.41207 -0.41149 -0.39055 -0.38997 -0.22814 D76 D77 D78 D79 D80 1 -0.21837 -0.20060 -0.19083 -0.18453 -0.17476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.79987474D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11177 0.88823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 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-0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.820605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727213 5.241087 7.313616 2 9 0 -1.081348 8.017145 3.886885 3 9 0 3.942464 9.708332 4.066176 4 8 0 3.113868 5.632730 4.849608 5 1 0 3.282131 5.418395 3.910319 6 7 0 5.206220 7.486952 0.927398 7 7 0 4.349423 6.049163 2.434147 8 7 0 4.957285 7.084202 3.061988 9 7 0 2.067190 7.504669 8.473893 10 7 0 -0.540589 9.411107 15.373818 11 6 0 4.522815 6.339683 1.157284 12 6 0 5.457064 7.928646 2.149182 13 6 0 4.960867 7.154018 4.513246 14 6 0 3.562656 6.916477 5.054001 15 6 0 2.450280 8.030527 4.955653 16 6 0 1.092430 7.559620 4.617341 17 6 0 0.153123 8.435558 4.211288 18 6 0 0.395694 9.854136 4.353559 19 6 0 1.685406 10.264659 4.333163 20 6 0 2.693478 9.394607 4.472776 21 6 0 3.119551 7.537862 6.307044 22 6 0 2.338266 6.871693 7.369265 23 6 0 1.066923 5.465429 8.879551 24 6 0 1.346008 6.720200 9.346122 25 6 0 0.942468 7.281829 10.650004 26 6 0 0.409315 6.470505 11.659570 27 6 0 0.024145 7.012981 12.874868 28 6 0 0.174526 8.386490 13.099248 29 6 0 0.712696 9.206916 12.101772 30 6 0 1.092256 8.653151 10.889196 31 6 0 -0.220870 8.953117 14.357196 32 1 0 4.143340 5.700711 0.373298 33 1 0 5.982864 8.833436 2.414362 34 1 0 0.856111 6.508078 4.713493 35 1 0 -0.443174 10.491883 4.627492 36 1 0 3.765455 8.310113 6.711942 37 1 0 0.508858 4.673440 9.356969 38 1 0 0.301189 5.402500 11.506953 39 1 0 -0.386361 6.377571 13.651155 40 1 0 0.829821 10.270151 12.277749 41 1 0 1.509388 9.282304 10.112200 42 1 0 5.360759 8.120034 4.807266 43 1 0 5.603799 6.363889 4.908944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228479 0.000000 3 F 5.950587 5.303861 0.000000 4 O 2.854388 4.920580 4.232124 0.000000 5 H 3.745883 5.078779 4.343258 0.978016 0.000000 6 N 7.611253 6.969446 4.047658 4.816618 4.108389 7 N 5.598052 5.956230 4.027239 2.744898 1.927709 8 N 5.648608 6.165706 2.987359 2.949669 2.510123 9 N 2.566249 5.587178 5.272642 4.211309 5.162831 10 N 9.354083 11.583833 12.167534 11.763936 12.726616 11 C 6.850016 6.455327 4.488458 4.014744 3.157098 12 C 6.914198 6.765964 3.022608 4.249012 3.759427 13 C 4.685926 6.135608 2.785954 2.416374 2.488787 14 C 3.358815 4.913288 2.985717 1.375207 1.905505 15 C 3.723411 3.689829 2.415122 2.490185 2.933927 16 C 3.612263 2.338420 3.611570 2.802332 3.143169 17 C 4.723012 1.343215 4.000014 4.126658 4.357126 18 C 5.640488 2.402910 3.561380 5.045275 5.310723 19 C 5.841328 3.592410 2.339891 4.874626 5.120019 20 C 5.124038 4.060786 1.350449 3.804004 4.058710 21 C 2.868269 4.871799 3.226394 2.398683 3.203570 22 C 1.742228 5.013261 4.640084 2.912947 3.868755 23 C 1.714195 6.004418 7.031326 4.523098 5.440830 24 C 2.542474 6.113705 6.599117 4.952429 5.915338 25 C 3.988977 7.097626 7.631166 6.409297 7.373585 26 C 4.704854 8.064044 8.979215 7.375097 8.331321 27 C 6.080096 9.111218 10.010554 8.709550 9.670590 28 C 6.765939 9.304905 9.876285 9.180385 10.144121 29 C 6.299483 8.492262 8.674885 8.434116 9.383752 30 C 4.982983 7.359443 7.469317 7.048863 7.997744 31 C 8.196720 10.547221 11.126940 10.608471 11.571625 32 H 7.363215 6.708839 5.453322 4.593669 3.651288 33 H 7.417427 7.262076 2.767158 4.940251 4.603732 34 H 3.020716 2.591199 4.492907 2.425330 2.778141 35 H 6.284640 2.660844 4.490305 6.026047 6.335022 36 H 3.733010 5.617675 2.997737 3.325843 4.055210 37 H 2.445793 6.605372 8.070457 5.293639 6.157272 38 H 4.432119 8.173934 9.336179 7.230796 8.160583 39 H 6.776666 9.925330 11.031977 9.501243 10.452834 40 H 7.123161 8.895797 8.799666 9.049852 9.978339 41 H 4.920463 6.860545 6.531138 6.602167 7.519024 42 H 5.269989 6.508336 2.254655 3.352163 3.524778 43 H 4.697983 6.961971 3.828262 2.595741 2.698398 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173334 6.618581 6.149646 0.000000 10 N 15.666117 14.235518 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805129 15.400700 12 C 1.323167 2.200120 1.340179 7.188391 14.596593 13 C 3.609618 2.432534 1.452940 4.917626 12.381943 14 C 4.478347 2.869646 2.437465 3.778630 11.382374 15 C 4.910959 3.727001 3.281246 3.577890 10.926549 16 C 5.526683 4.201882 4.193119 3.978211 11.036148 17 C 6.100620 5.144127 5.121232 4.764452 11.226532 18 C 6.362649 5.813255 5.490793 5.029020 11.068831 19 C 5.631254 5.336070 4.736706 4.990886 11.295117 20 C 4.745811 4.253252 3.528897 4.469121 11.370672 21 C 5.770387 4.327602 3.756788 2.409108 9.955505 22 C 7.078231 5.392282 5.045499 1.301669 8.877460 23 C 9.190053 7.256637 7.183271 2.307292 7.767109 24 C 9.293226 7.566121 7.257007 1.377055 6.865374 25 C 10.618414 8.979260 8.586955 2.459699 5.389593 26 C 11.799279 10.040439 9.745721 3.737190 4.831676 27 C 13.031522 11.342205 10.983330 4.876923 3.509229 28 C 13.201554 11.689193 11.194522 5.074810 2.595169 29 C 12.166210 10.800934 10.209807 4.230108 3.509801 30 C 10.840762 9.427499 8.869342 2.846611 4.832445 31 C 14.558929 13.095022 12.565343 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554782 16.146884 33 H 2.151106 3.228110 2.128626 7.335941 14.520215 34 H 5.849457 4.196337 4.458588 4.074372 11.136467 35 H 7.391613 6.893294 6.574804 5.479067 10.800977 36 H 6.017835 4.873648 4.030568 2.576299 9.735621 37 H 10.051802 8.035422 8.076327 3.350236 7.729768 38 H 11.846149 9.956012 9.789013 4.091128 5.632954 39 H 13.942800 12.180180 11.882102 5.839033 3.491947 40 H 12.479164 11.273901 10.588507 4.862952 3.493082 41 H 10.062327 8.801789 8.150161 2.480963 5.648330 42 H 3.934215 3.308021 2.069235 4.966932 12.171475 43 H 4.155965 2.792334 2.085204 5.149547 12.512099 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054503 3.612650 1.517840 0.000000 15 C 4.645639 4.114293 2.695745 1.577390 0.000000 16 C 5.022726 5.027724 3.891035 2.589656 1.476469 17 C 5.728336 5.713232 4.984769 3.826576 2.448481 18 C 6.292907 5.846730 5.306312 4.376084 2.812364 19 C 5.791591 4.944909 4.520748 3.905636 2.442104 20 C 4.865338 3.896862 3.187935 2.689688 1.467321 21 C 5.470357 4.785864 2.599133 1.467167 1.586474 22 C 6.606360 6.171979 3.887749 2.619463 2.679733 23 C 8.505346 8.404680 6.089233 4.792605 4.887779 24 C 8.791698 8.375981 6.050793 4.834703 4.713023 25 C 10.189124 9.646964 7.336462 6.189840 5.937986 26 C 11.279894 10.865239 8.500222 7.333212 7.179256 27 C 12.569532 12.058001 9.711222 8.584657 8.344788 28 C 12.872743 12.166296 9.906941 8.852477 8.463090 29 C 11.938168 11.099417 8.935720 7.939740 7.447826 30 C 10.575016 9.796136 7.606990 6.570267 6.118727 31 C 14.267804 13.502743 11.269006 10.247556 9.817088 32 H 1.080241 3.137408 4.463140 4.870756 5.412252 33 H 3.151315 1.079551 2.875801 4.061998 4.425152 34 H 5.110743 5.455498 4.160091 2.758281 2.217625 35 H 7.344668 6.893838 6.352799 5.386289 3.812878 36 H 5.942256 4.881171 2.756779 2.175343 2.211878 37 H 9.280250 9.329164 7.031025 5.733448 5.866066 38 H 11.216777 10.978722 8.584425 7.387143 7.378661 39 H 13.423794 12.994108 10.615889 9.476087 9.294652 40 H 12.359269 11.379011 9.330774 8.420098 7.826551 41 H 9.895972 8.990338 6.913074 5.949657 5.389081 42 H 4.146585 2.666705 1.086070 2.177752 2.915634 43 H 3.904364 3.175891 1.092813 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783812 2.389216 1.353625 0.000000 20 C 2.439555 2.727921 2.346314 1.338914 0.000000 21 C 2.639088 3.741356 4.074386 3.659016 2.644538 22 C 3.098134 4.146486 4.665087 4.599604 3.857580 23 C 4.748971 5.607975 6.340024 6.639636 6.124034 24 C 4.809397 5.543641 5.970790 6.148832 5.719933 25 C 6.040917 6.588719 6.823558 7.025077 6.759291 26 C 7.158618 7.707398 8.051518 8.348668 8.088127 27 C 8.344267 8.780545 8.990156 9.289452 9.131957 28 C 8.571406 8.888121 8.870736 9.091453 9.043088 29 C 7.672972 7.947821 7.781657 7.900397 7.884181 30 C 6.366472 6.747130 6.681475 6.777193 6.654631 31 C 9.926296 10.165982 10.063038 10.287627 10.314558 32 H 5.547567 6.175061 6.865732 6.523158 5.705496 33 H 5.512899 6.113356 6.001565 4.919181 3.920719 34 H 1.082050 2.112245 3.396710 3.865783 3.430147 35 H 3.310037 2.181116 1.088788 2.160813 3.326640 36 H 3.477880 4.395219 4.393320 3.715567 2.709082 37 H 5.579845 6.384209 7.203231 7.608194 7.135638 38 H 7.262643 7.902411 8.425974 8.776098 8.434430 39 H 9.230052 9.676645 9.957078 10.306631 10.140541 40 H 8.130055 8.300087 7.946969 7.990526 8.072014 41 H 5.773644 6.113689 5.893152 5.864577 5.763487 42 H 4.309149 5.251116 5.278715 4.281636 2.975031 43 H 4.676243 5.872682 6.294015 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270228 2.794424 29 C 6.492886 5.521990 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295443 7.319362 9.048538 9.453888 10.879164 33 H 5.003003 6.456206 8.792532 8.603225 9.779513 34 H 2.953475 3.063025 4.299721 4.663287 5.987346 35 H 4.923428 5.325365 6.754676 6.300178 6.963843 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288242 4.840317 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953962 6.157771 5.889764 4.632822 3.404749 41 H 4.484965 3.744566 4.035311 2.679169 2.147681 42 H 2.758853 4.154234 6.485943 6.219242 7.373023 43 H 3.082918 4.120042 6.095588 6.159893 7.451871 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912828 13.227966 13.598334 12.712982 11.340640 33 H 11.050871 12.175490 12.169771 11.034495 9.786386 34 H 6.960534 8.219193 8.620549 7.867081 6.541896 35 H 8.145450 8.963278 8.751279 7.671509 6.704284 36 H 6.255147 7.325409 7.327911 6.258903 4.971229 37 H 2.922555 4.252530 5.282345 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736078 9.783913 8.717547 7.449443 43 H 8.518509 9.747297 10.032397 9.151091 7.833144 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458525 4.166984 0.000000 34 H 10.006953 5.504090 6.080862 0.000000 35 H 9.853140 7.879695 6.995880 4.191209 0.000000 36 H 8.646048 6.865143 4.864150 3.963005 5.178572 37 H 6.621964 9.745311 9.770880 5.004833 7.558347 38 H 4.582937 11.781737 11.257351 6.905168 8.589696 39 H 2.675690 14.045563 13.147768 9.024554 9.917525 40 H 2.676309 13.174792 11.220713 8.448186 7.758616 41 H 4.595884 10.705686 8.914604 6.104845 5.946226 42 H 11.092780 5.195701 2.573314 4.785295 6.272449 43 H 11.397382 4.810908 3.530621 4.753896 7.327034 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591471 2.279712 0.000000 39 H 8.314143 4.705903 2.453791 0.000000 40 H 6.590744 6.321167 4.956572 4.303199 0.000000 41 H 4.194848 4.776302 4.296273 4.955355 2.475330 42 H 2.491769 7.491311 8.824400 10.690179 8.997806 43 H 3.227708 6.971439 8.519135 10.597568 9.609841 41 42 43 41 H 0.000000 42 H 6.657796 0.000000 43 H 7.235690 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258680 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801796130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8460314101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2279 1682. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2013 732. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001383 -0.000000210 -0.000000070 2 9 -0.000000254 -0.000001658 0.000000021 3 9 -0.000001391 0.000001085 0.000000130 4 8 0.000001041 0.000000577 -0.000000034 5 1 0.000001203 0.000000796 -0.000000157 6 7 -0.000000039 0.000001913 0.000000045 7 7 0.000000897 0.000001583 -0.000000142 8 7 0.000000186 0.000001788 -0.000000051 9 7 0.000000045 -0.000000177 -0.000000044 10 7 -0.000000962 -0.000001989 0.000000099 11 6 0.000000604 0.000001508 -0.000000212 12 6 -0.000000098 0.000002142 0.000000246 13 6 0.000000300 0.000001652 -0.000000054 14 6 0.000000498 0.000000973 -0.000000116 15 6 -0.000000351 0.000000272 0.000000083 16 6 0.000000026 -0.000000513 -0.000000036 17 6 -0.000000519 -0.000001003 0.000000077 18 6 -0.000001333 -0.000000918 0.000000147 19 6 -0.000001363 -0.000000225 0.000000167 20 6 -0.000000824 0.000000617 -0.000000037 21 6 -0.000000068 0.000000566 0.000000065 22 6 0.000000403 0.000000086 -0.000000104 23 6 0.000001151 -0.000000683 -0.000000063 24 6 0.000000489 -0.000000627 -0.000000041 25 6 0.000000212 -0.000000886 -0.000000005 26 6 0.000000624 -0.000001188 -0.000000021 27 6 0.000000396 -0.000001493 -0.000000062 28 6 -0.000000414 -0.000001455 0.000000089 29 6 -0.000000917 -0.000001138 0.000000089 30 6 -0.000000578 -0.000000790 0.000000077 31 6 -0.000000763 -0.000001670 0.000000025 32 1 0.000001018 0.000001434 -0.000000147 33 1 -0.000000690 0.000002398 0.000000025 34 1 0.000000580 -0.000000634 -0.000000047 35 1 -0.000001675 -0.000001290 0.000000172 36 1 -0.000000380 0.000000930 0.000000013 37 1 0.000001649 -0.000001078 -0.000000135 38 1 0.000001260 -0.000001311 -0.000000100 39 1 0.000000726 -0.000001790 -0.000000042 40 1 -0.000001497 -0.000001008 0.000000135 41 1 -0.000000953 -0.000000524 0.000000086 42 1 -0.000000298 0.000001899 0.000000012 43 1 0.000000677 0.000002038 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000044 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 91 DE= -6.37D-12 DEPred=-5.82D-11 R= 1.09D-01 Trust test= 1.09D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00167 0.00278 0.00726 0.01082 Eigenvalues --- 0.01236 0.01419 0.01515 0.01577 0.01808 Eigenvalues --- 0.01865 0.01904 0.01926 0.02056 0.02087 Eigenvalues --- 0.02100 0.02106 0.02151 0.02160 0.02192 Eigenvalues --- 0.02206 0.02212 0.02223 0.02276 0.02368 Eigenvalues --- 0.02443 0.02498 0.02532 0.02578 0.02697 Eigenvalues --- 0.02754 0.03498 0.04240 0.05317 0.05718 Eigenvalues --- 0.05854 0.06249 0.06661 0.06975 0.07565 Eigenvalues --- 0.07680 0.08320 0.09065 0.10486 0.12553 Eigenvalues --- 0.12939 0.14149 0.15614 0.15858 0.15944 Eigenvalues --- 0.15972 0.16002 0.16009 0.16030 0.16074 Eigenvalues --- 0.16575 0.17649 0.18276 0.19424 0.21166 Eigenvalues --- 0.21932 0.22281 0.22692 0.22958 0.23814 Eigenvalues --- 0.24056 0.24140 0.24368 0.24948 0.25002 Eigenvalues --- 0.25073 0.25275 0.25971 0.26447 0.27603 Eigenvalues --- 0.29072 0.29649 0.30425 0.31262 0.31979 Eigenvalues --- 0.32321 0.33157 0.34311 0.34804 0.34988 Eigenvalues --- 0.35068 0.35202 0.35236 0.35337 0.35421 Eigenvalues --- 0.35435 0.35482 0.35555 0.35712 0.35762 Eigenvalues --- 0.35984 0.36040 0.36310 0.40085 0.41276 Eigenvalues --- 0.42104 0.42559 0.43889 0.45812 0.45992 Eigenvalues --- 0.46647 0.47842 0.48323 0.48814 0.49849 Eigenvalues --- 0.50107 0.51131 0.52200 0.52774 0.53657 Eigenvalues --- 0.54460 0.56834 0.57622 0.58219 0.62089 Eigenvalues --- 0.64866 0.67422 1.28252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.02212417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69432 0.30568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 -0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05238 0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98084 0.00000 0.00000 -0.00001 -0.00001 2.98083 R22 2.77254 0.00000 -0.00000 0.00000 0.00000 2.77255 R23 2.79012 0.00000 -0.00000 0.00001 0.00001 2.79013 R24 2.77284 0.00000 -0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 -0.00001 -0.00001 2.99799 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54548 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 -0.00000 0.00001 0.00001 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 -0.00000 -0.00000 0.00000 0.00000 3.13400 D94 -0.00640 0.00000 -0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 -0.00000 -0.00000 0.00000 0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 0.00000 0.00000 3.12475 D100 -0.01064 -0.00000 -0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.016086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727215 5.241092 7.313613 2 9 0 -1.081372 8.017145 3.886919 3 9 0 3.942432 9.708324 4.066100 4 8 0 3.113868 5.632733 4.849607 5 1 0 3.282120 5.418404 3.910315 6 7 0 5.206282 7.486923 0.927399 7 7 0 4.349410 6.049177 2.434147 8 7 0 4.957294 7.084203 3.061989 9 7 0 2.067181 7.504678 8.473886 10 7 0 -0.540575 9.411098 15.373825 11 6 0 4.522836 6.339678 1.157284 12 6 0 5.457119 7.928620 2.149184 13 6 0 4.960862 7.154031 4.513246 14 6 0 3.562649 6.916484 5.053994 15 6 0 2.450272 8.030527 4.955644 16 6 0 1.092418 7.559619 4.617340 17 6 0 0.153103 8.435557 4.211309 18 6 0 0.395672 9.854137 4.353591 19 6 0 1.685384 10.264651 4.333170 20 6 0 2.693463 9.394605 4.472753 21 6 0 3.119541 7.537873 6.307035 22 6 0 2.338257 6.871702 7.369258 23 6 0 1.066921 5.465433 8.879547 24 6 0 1.346003 6.720206 9.346117 25 6 0 0.942464 7.281832 10.650000 26 6 0 0.409308 6.470506 11.659564 27 6 0 0.024142 7.012979 12.874864 28 6 0 0.174530 8.386487 13.099249 29 6 0 0.712703 9.206915 12.101777 30 6 0 1.092259 8.653153 10.889198 31 6 0 -0.220861 8.953110 14.357199 32 1 0 4.143354 5.700710 0.373298 33 1 0 5.982946 8.833394 2.414365 34 1 0 0.856105 6.508075 4.713485 35 1 0 -0.443188 10.491879 4.627554 36 1 0 3.765445 8.310124 6.711935 37 1 0 0.508861 4.673442 9.356966 38 1 0 0.301176 5.402503 11.506943 39 1 0 -0.386366 6.377568 13.651149 40 1 0 0.829833 10.270148 12.277757 41 1 0 1.509394 9.282307 10.112204 42 1 0 5.360743 8.120054 4.807261 43 1 0 5.603797 6.363913 4.908958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950603 5.303848 0.000000 4 O 2.854385 4.920592 4.232120 0.000000 5 H 3.745878 5.078786 4.343235 0.978016 0.000000 6 N 7.611267 6.969540 4.047639 4.816631 4.108401 7 N 5.598044 5.956244 4.027190 2.744893 1.927708 8 N 5.648608 6.165742 2.987339 2.949672 2.510130 9 N 2.566248 5.587153 5.272684 4.211310 5.162828 10 N 9.354081 11.583807 12.167593 11.763934 12.726612 11 C 6.850020 6.455382 4.488413 4.014749 3.157104 12 C 6.914211 6.766049 3.022613 4.249025 3.759440 13 C 4.685922 6.135621 2.785956 2.416376 2.488796 14 C 3.358814 4.913294 2.985723 1.375207 1.905503 15 C 3.723409 3.689832 2.415126 2.490185 2.933917 16 C 3.612260 2.338420 3.611562 2.802338 3.143164 17 C 4.723000 1.343215 4.000005 4.126667 4.357128 18 C 5.640471 2.402912 3.561379 5.045282 5.310726 19 C 5.841312 3.592404 2.339892 4.874622 5.120009 20 C 5.124041 4.060786 1.350448 3.804004 4.058699 21 C 2.868270 4.871790 3.226421 2.398685 3.203568 22 C 1.742228 5.013242 4.640113 2.912947 3.868752 23 C 1.714196 6.004393 7.031355 4.523096 5.440825 24 C 2.542473 6.113677 6.599156 4.952428 5.915334 25 C 3.988976 7.097596 7.631213 6.409296 7.373582 26 C 4.704852 8.064008 8.979260 7.375095 8.331316 27 C 6.080095 9.111183 10.010604 8.709548 9.670585 28 C 6.765938 9.304876 9.876341 9.180384 10.144118 29 C 6.299484 8.492240 8.674944 8.434117 9.383750 30 C 4.982984 7.359422 7.469373 7.048864 7.997743 31 C 8.196718 10.547193 11.126998 10.608470 11.571621 32 H 7.363216 6.708887 5.453267 4.593670 3.651289 33 H 7.417446 7.262181 2.767206 4.940267 4.603747 34 H 3.020719 2.591201 4.492896 2.425334 2.778132 35 H 6.284610 2.660851 4.490307 6.026048 6.335022 36 H 3.733008 5.617667 2.997787 3.325844 4.055209 37 H 2.445793 6.605347 8.070483 5.293636 6.157267 38 H 4.432116 8.173895 9.336218 7.230792 8.160577 39 H 6.776663 9.925293 11.032025 9.501240 10.452829 40 H 7.123162 8.895780 8.799729 9.049854 9.978338 41 H 4.920465 6.860531 6.531197 6.602170 7.519025 42 H 5.269985 6.508339 2.254668 3.352164 3.524783 43 H 4.697976 6.961985 3.828267 2.595745 2.698418 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354616 0.000000 9 N 8.173355 6.618572 6.149649 0.000000 10 N 15.666143 14.235510 13.682920 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805135 15.400707 12 C 1.323167 2.200120 1.340179 7.188412 14.596616 13 C 3.609619 2.432536 1.452941 4.917622 12.381935 14 C 4.478361 2.869637 2.437468 3.778632 11.382375 15 C 4.910993 3.726985 3.281252 3.577891 10.926557 16 C 5.526737 4.201876 4.193138 3.978206 11.036150 17 C 6.100704 5.144134 5.121264 4.764430 11.226514 18 C 6.362740 5.813263 5.490825 5.028989 11.068803 19 C 5.631321 5.336061 4.736723 4.990866 11.295109 20 C 4.745845 4.253230 3.528901 4.469130 11.370692 21 C 5.770405 4.327593 3.756791 2.409109 9.955506 22 C 7.078249 5.392273 5.045501 1.301669 8.877460 23 C 9.190070 7.256630 7.183272 2.307292 7.767108 24 C 9.293246 7.566113 7.257009 1.377055 6.865373 25 C 10.618436 8.979252 8.586957 2.459700 5.389592 26 C 11.799298 10.040431 9.745722 3.737191 4.831676 27 C 13.031543 11.342197 10.983332 4.876923 3.509229 28 C 13.201578 11.689185 11.194524 5.074810 2.595169 29 C 12.166237 10.800927 10.209810 4.230108 3.509800 30 C 10.840789 9.427492 8.869346 2.846611 4.832443 31 C 14.558953 13.095014 12.565345 6.476609 1.159956 32 H 2.151139 2.100235 3.131390 8.554783 16.146887 33 H 2.151106 3.228110 2.128626 7.335973 14.520250 34 H 5.849498 4.196326 4.458600 4.074376 11.136477 35 H 7.391713 6.893304 6.574835 5.479014 10.800921 36 H 6.017850 4.873640 4.030570 2.576299 9.735620 37 H 10.051817 8.035414 8.076327 3.350237 7.729767 38 H 11.846164 9.956003 9.789014 4.091130 5.632953 39 H 13.942818 12.180170 11.882102 5.839034 3.491947 40 H 12.479194 11.273894 10.588512 4.862951 3.493081 41 H 10.062357 8.801783 8.150167 2.480963 5.648328 42 H 3.934214 3.308020 2.069235 4.966928 12.171467 43 H 4.155957 2.792353 2.085205 5.149535 12.512077 11 12 13 14 15 11 C 0.000000 12 C 2.093199 0.000000 13 C 3.481023 2.536740 0.000000 14 C 4.054505 3.612667 1.517840 0.000000 15 C 4.645646 4.114332 2.695742 1.577387 0.000000 16 C 5.022749 5.027780 3.891041 2.589658 1.476472 17 C 5.728381 5.713312 4.984780 3.826579 2.448483 18 C 6.292955 5.846817 5.306319 4.376084 2.812365 19 C 5.791615 4.944979 4.520746 3.905629 2.442097 20 C 4.865338 3.896906 3.187932 2.689686 1.467322 21 C 5.470361 4.785884 2.599130 1.467168 1.586471 22 C 6.606365 6.171998 3.887746 2.619463 2.679731 23 C 8.505351 8.404696 6.089230 4.792604 4.887779 24 C 8.791703 8.376001 6.050789 4.834704 4.713025 25 C 10.189130 9.646985 7.336457 6.189841 5.937990 26 C 11.279899 10.865258 8.500218 7.333213 7.179258 27 C 12.569537 12.058020 9.711218 8.584657 8.344792 28 C 12.872750 12.166319 9.906935 8.852479 8.463097 29 C 11.938177 11.099443 8.935714 7.939742 7.447835 30 C 10.575025 9.796162 7.606984 6.570270 6.118736 31 C 14.267812 13.502766 11.269000 10.247557 9.817095 32 H 1.080241 3.137408 4.463142 4.870753 5.412251 33 H 3.151315 1.079551 2.875798 4.062022 4.425209 34 H 5.110757 5.455540 4.160095 2.758283 2.217627 35 H 7.344722 6.893928 6.352799 5.386282 3.812874 36 H 5.942258 4.881189 2.756774 2.175345 2.211880 37 H 9.280254 9.329178 7.031021 5.733448 5.866066 38 H 11.216779 10.978737 8.584422 7.387143 7.378661 39 H 13.423798 12.994125 10.615885 9.476087 9.294654 40 H 12.359279 11.379039 9.330767 8.420101 7.826562 41 H 9.895983 8.990367 6.913069 5.949661 5.389093 42 H 4.146583 2.666704 1.086070 2.177751 2.915626 43 H 3.904372 3.175875 1.092813 2.119589 3.567143 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412433 1.446186 0.000000 19 C 2.783803 2.389209 1.353623 0.000000 20 C 2.439554 2.727922 2.346318 1.338912 0.000000 21 C 2.639085 3.741345 4.074369 3.658998 2.644540 22 C 3.098128 4.146467 4.665062 4.599584 3.857584 23 C 4.748965 5.607954 6.339997 6.639618 6.124040 24 C 4.809392 5.543618 5.970759 6.148814 5.719942 25 C 6.040914 6.588696 6.823526 7.025061 6.759304 26 C 7.158612 7.707371 8.051483 8.348650 8.088138 27 C 8.344263 8.780520 8.990122 9.289436 9.131971 28 C 8.571406 8.888101 8.870706 9.091442 9.043105 29 C 7.672976 7.947806 7.781631 7.900390 7.884202 30 C 6.366476 6.747115 6.681448 6.777184 6.654650 31 C 9.926297 10.165963 10.063008 10.287617 10.314576 32 H 5.547580 6.175097 6.865770 6.523171 5.705486 33 H 5.512972 6.113457 6.001678 4.919283 3.920793 34 H 1.082050 2.112245 3.396712 3.865774 3.430145 35 H 3.310037 2.181120 1.088787 2.160813 3.326643 36 H 3.477881 4.395211 4.393305 3.715555 2.709092 37 H 5.579839 6.384188 7.203205 7.608176 7.135643 38 H 7.262633 7.902380 8.425937 8.776077 8.434438 39 H 9.230046 9.676617 9.957042 10.306614 10.140553 40 H 8.130062 8.300077 7.946947 7.990523 8.072038 41 H 5.773652 6.113679 5.893130 5.864572 5.763509 42 H 4.309148 5.251116 5.278711 4.281626 2.975023 43 H 4.676248 5.872691 6.294018 5.558890 4.224384 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889225 2.423811 0.000000 24 C 3.612483 2.217090 1.367490 0.000000 25 C 4.864829 3.588832 2.539547 1.475934 0.000000 26 C 6.093783 4.721073 3.028386 2.508343 1.400615 27 C 7.279655 5.973841 4.409631 3.779562 2.421903 28 C 7.451671 6.309443 5.209107 4.270227 2.794423 29 C 6.492888 5.521990 4.950446 3.765429 2.422063 30 C 5.133218 4.137155 3.768407 2.486316 1.400062 31 C 8.829854 7.727397 6.620192 5.705425 4.229636 32 H 6.295443 7.319362 9.048539 9.453889 10.879166 33 H 5.003034 6.456234 8.792555 8.603254 9.779544 34 H 2.953477 3.063027 4.299723 4.663291 5.987351 35 H 4.923398 5.325323 6.754630 6.300124 6.963785 36 H 1.085130 2.130257 4.480272 3.914135 4.953278 37 H 4.931804 3.482818 1.080097 2.211372 2.943408 38 H 6.288244 4.840318 2.737432 2.738096 2.162748 39 H 8.220322 6.865121 5.070722 4.653150 3.404464 40 H 6.953964 6.157771 5.889765 4.632822 3.404749 41 H 4.484967 3.744567 4.035313 2.679170 2.147682 42 H 2.758848 4.154231 6.485941 6.219238 7.373019 43 H 3.082910 4.120034 6.095579 6.159881 7.451857 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425930 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386024 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720389 32 H 11.912829 13.227967 13.598337 12.712987 11.340645 33 H 11.050900 12.175520 12.169805 11.034533 9.786424 34 H 6.960536 8.219197 8.620557 7.867093 6.541908 35 H 8.145388 8.963217 8.751220 7.671455 6.704229 36 H 6.255149 7.325410 7.327911 6.258903 4.971229 37 H 2.922552 4.252528 5.282344 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872562 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872079 40 H 3.872503 3.408053 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392166 2.144481 1.083308 42 H 8.613465 9.736074 9.783908 8.717540 7.449436 43 H 8.518495 9.747281 10.032378 9.151071 7.833126 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458560 4.166984 0.000000 34 H 10.006962 5.504095 6.080917 0.000000 35 H 9.853082 7.879744 6.995997 4.191210 0.000000 36 H 8.646048 6.865141 4.864178 3.963009 5.178541 37 H 6.621962 9.745312 9.770901 5.004835 7.558303 38 H 4.582935 11.781736 11.257374 6.905165 8.589634 39 H 2.675689 14.045562 13.147796 9.024556 9.917461 40 H 2.676309 13.174799 11.220755 8.448201 7.758567 41 H 4.595883 10.705693 8.914646 6.104860 5.946177 42 H 11.092773 5.195699 2.573313 4.785293 6.272437 43 H 11.397361 4.810919 3.530593 4.753901 7.327027 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591473 2.279707 0.000000 39 H 8.314145 4.705899 2.453791 0.000000 40 H 6.590743 6.321168 4.956572 4.303199 0.000000 41 H 4.194847 4.776305 4.296274 4.955355 2.475329 42 H 2.491763 7.491309 8.824400 10.690176 8.997798 43 H 3.227693 6.971430 8.519125 10.597554 9.609819 41 42 43 41 H 0.000000 42 H 6.657788 0.000000 43 H 7.235671 1.775795 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795602300 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454120484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000007 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2673 2034. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2746 79. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000000873 -0.000000206 -0.000000424 2 9 -0.000000180 -0.000001736 0.000000041 3 9 -0.000001056 0.000001278 0.000000188 4 8 0.000000969 0.000000705 0.000000188 5 1 0.000001371 0.000000567 -0.000000463 6 7 0.000000130 0.000001693 0.000000127 7 7 0.000001116 0.000001541 -0.000000294 8 7 0.000000344 0.000001936 0.000000363 9 7 -0.000000169 -0.000000364 -0.000000037 10 7 -0.000000958 -0.000002134 -0.000000222 11 6 0.000000287 0.000001588 -0.000000193 12 6 -0.000000368 0.000002095 0.000000264 13 6 0.000000067 0.000001401 -0.000000121 14 6 0.000000464 0.000001624 -0.000000332 15 6 -0.000000528 -0.000000144 -0.000000546 16 6 0.000000196 -0.000000505 0.000000206 17 6 -0.000000672 -0.000000477 0.000000056 18 6 -0.000001227 -0.000001727 0.000000213 19 6 -0.000001361 0.000000346 -0.000000052 20 6 -0.000001244 0.000000549 0.000000257 21 6 -0.000000066 0.000000023 0.000000748 22 6 0.000000881 0.000000026 0.000000149 23 6 0.000001736 -0.000000609 -0.000000126 24 6 0.000000333 -0.000000277 -0.000000065 25 6 0.000000200 -0.000000735 0.000000032 26 6 0.000000772 -0.000000926 -0.000000250 27 6 0.000000460 -0.000001141 -0.000000137 28 6 -0.000000470 -0.000001659 -0.000000062 29 6 -0.000001000 -0.000001359 0.000000234 30 6 -0.000000593 -0.000001223 -0.000000077 31 6 -0.000000803 -0.000001328 0.000000745 32 1 0.000001050 0.000001434 -0.000000296 33 1 -0.000000752 0.000002579 -0.000000015 34 1 0.000000523 -0.000000680 -0.000000046 35 1 -0.000001591 -0.000001184 0.000000131 36 1 -0.000000431 0.000001195 -0.000000081 37 1 0.000001617 -0.000001166 -0.000000093 38 1 0.000001252 -0.000001443 -0.000000155 39 1 0.000000659 -0.000001782 0.000000058 40 1 -0.000001505 -0.000000961 0.000000204 41 1 -0.000000887 -0.000000517 -0.000000037 42 1 -0.000000312 0.000001906 -0.000000017 43 1 0.000000873 0.000001797 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 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 0.000000408 RMS 0.000000131 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 92 DE= 4.55D-13 DEPred=-3.02D-12 R=-1.51D-01 Trust test=-1.51D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00184 0.00257 0.00773 0.00918 Eigenvalues --- 0.01127 0.01462 0.01551 0.01602 0.01811 Eigenvalues --- 0.01871 0.01910 0.01955 0.02061 0.02091 Eigenvalues --- 0.02104 0.02141 0.02151 0.02164 0.02195 Eigenvalues --- 0.02206 0.02212 0.02222 0.02259 0.02373 Eigenvalues --- 0.02440 0.02475 0.02548 0.02589 0.02681 Eigenvalues --- 0.02766 0.03571 0.04602 0.05379 0.05557 Eigenvalues --- 0.05774 0.05976 0.06489 0.06733 0.07487 Eigenvalues --- 0.07748 0.08283 0.08999 0.09966 0.12104 Eigenvalues --- 0.12949 0.14474 0.15643 0.15878 0.15964 Eigenvalues --- 0.15995 0.16002 0.16010 0.16063 0.16112 Eigenvalues --- 0.16506 0.17621 0.18349 0.19343 0.21191 Eigenvalues --- 0.21932 0.22211 0.22864 0.22948 0.23874 Eigenvalues --- 0.24083 0.24251 0.24517 0.24891 0.24997 Eigenvalues --- 0.25043 0.25167 0.26005 0.26794 0.27235 Eigenvalues --- 0.28152 0.29918 0.30175 0.30725 0.31582 Eigenvalues --- 0.32327 0.33243 0.34425 0.34686 0.34989 Eigenvalues --- 0.35048 0.35205 0.35219 0.35335 0.35419 Eigenvalues --- 0.35433 0.35485 0.35602 0.35740 0.35796 Eigenvalues --- 0.35980 0.36034 0.36354 0.40376 0.40624 Eigenvalues --- 0.42111 0.42550 0.43936 0.45831 0.46622 Eigenvalues --- 0.46704 0.47825 0.48536 0.48789 0.49954 Eigenvalues --- 0.50784 0.51147 0.52341 0.52389 0.53658 Eigenvalues --- 0.54591 0.56781 0.57495 0.58130 0.60852 Eigenvalues --- 0.64615 0.66867 1.28436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.94024645D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.38234 0.48637 0.13129 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 -0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 0.00000 2.98083 R22 2.77255 0.00000 -0.00000 0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 -0.00000 0.00000 -0.00000 2.77284 R25 2.99799 0.00000 0.00000 0.00000 0.00001 2.99800 R26 2.54548 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 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-0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.893903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727216 5.241086 7.313616 2 9 0 -1.081357 8.017148 3.886903 3 9 0 3.942455 9.708328 4.066153 4 8 0 3.113867 5.632729 4.849607 5 1 0 3.282126 5.418397 3.910316 6 7 0 5.206241 7.486946 0.927399 7 7 0 4.349413 6.049172 2.434143 8 7 0 4.957286 7.084202 3.061987 9 7 0 2.067188 7.504670 8.473890 10 7 0 -0.540591 9.411109 15.373816 11 6 0 4.522818 6.339688 1.157281 12 6 0 5.457084 7.928638 2.149184 13 6 0 4.960866 7.154018 4.513245 14 6 0 3.562654 6.916477 5.053998 15 6 0 2.450278 8.030525 4.955650 16 6 0 1.092427 7.559619 4.617343 17 6 0 0.153117 8.435559 4.211300 18 6 0 0.395689 9.854137 4.353578 19 6 0 1.685401 10.264656 4.333171 20 6 0 2.693475 9.394605 4.472771 21 6 0 3.119549 7.537863 6.307041 22 6 0 2.338265 6.871693 7.369263 23 6 0 1.066926 5.465428 8.879552 24 6 0 1.346009 6.720200 9.346121 25 6 0 0.942467 7.281829 10.650002 26 6 0 0.409317 6.470506 11.659570 27 6 0 0.024146 7.012982 12.874867 28 6 0 0.174524 8.386491 13.099245 29 6 0 0.712691 9.206918 12.101769 30 6 0 1.092252 8.653152 10.889192 31 6 0 -0.220872 8.953119 14.357193 32 1 0 4.143338 5.700721 0.373292 33 1 0 5.982896 8.833420 2.414366 34 1 0 0.856109 6.508077 4.713491 35 1 0 -0.443175 10.491883 4.627523 36 1 0 3.765453 8.310115 6.711939 37 1 0 0.508864 4.673437 9.356971 38 1 0 0.301194 5.402500 11.506954 39 1 0 -0.386357 6.377572 13.651155 40 1 0 0.829813 10.270153 12.277744 41 1 0 1.509382 9.282306 10.112195 42 1 0 5.360757 8.120034 4.807265 43 1 0 5.603797 6.363890 4.908944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228476 0.000000 3 F 5.950592 5.303857 0.000000 4 O 2.854387 4.920584 4.232122 0.000000 5 H 3.745882 5.078782 4.343250 0.978016 0.000000 6 N 7.611260 6.969481 4.047650 4.816624 4.108395 7 N 5.598051 5.956232 4.027219 2.744898 1.927710 8 N 5.648609 6.165718 2.987351 2.949670 2.510126 9 N 2.566248 5.587166 5.272654 4.211310 5.162830 10 N 9.354082 11.583813 12.167550 11.763936 12.726615 11 C 6.850020 6.455345 4.488440 4.014748 3.157103 12 C 6.914204 6.765997 3.022610 4.249017 3.759433 13 C 4.685924 6.135613 2.785956 2.416374 2.488789 14 C 3.358816 4.913290 2.985718 1.375207 1.905505 15 C 3.723411 3.689830 2.415123 2.490184 2.933923 16 C 3.612263 2.338420 3.611568 2.802333 3.143167 17 C 4.723009 1.343215 4.000012 4.126661 4.357127 18 C 5.640482 2.402910 3.561379 5.045277 5.310724 19 C 5.841323 3.592408 2.339892 4.874624 5.120015 20 C 5.124040 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871796 3.226403 2.398683 3.203569 22 C 1.742228 5.013254 4.640093 2.912947 3.868754 23 C 1.714196 6.004410 7.031335 4.523098 5.440829 24 C 2.542474 6.113692 6.599129 4.952429 5.915337 25 C 3.988977 7.097610 7.631179 6.409297 7.373585 26 C 4.704853 8.064029 8.979228 7.375097 8.331320 27 C 6.080096 9.111201 10.010568 8.709550 9.670589 28 C 6.765939 9.304886 9.876300 9.180385 10.144121 29 C 6.299483 8.492242 8.674901 8.434116 9.383751 30 C 4.982983 7.359425 7.469332 7.048863 7.997743 31 C 8.196719 10.547201 11.126956 10.608471 11.571624 32 H 7.363220 6.708855 5.453301 4.593672 3.651292 33 H 7.417434 7.262116 2.767176 4.940258 4.603739 34 H 3.020720 2.591199 4.492904 2.425331 2.778138 35 H 6.284629 2.660847 4.490306 6.026047 6.335022 36 H 3.733010 5.617671 2.997751 3.325844 4.055210 37 H 2.445793 6.605365 8.070466 5.293639 6.157271 38 H 4.432119 8.173922 9.336191 7.230796 8.160583 39 H 6.776666 9.925314 11.031991 9.501243 10.452834 40 H 7.123161 8.895776 8.799683 9.049852 9.978338 41 H 4.920463 6.860526 6.531154 6.602168 7.519023 42 H 5.269987 6.508340 2.254663 3.352163 3.524780 43 H 4.697979 6.961976 3.828266 2.595740 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173341 6.618578 6.149647 0.000000 10 N 15.666124 14.235515 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805131 15.400701 12 C 1.323167 2.200120 1.340179 7.188397 14.596600 13 C 3.609618 2.432535 1.452941 4.917625 12.381942 14 C 4.478352 2.869643 2.437466 3.778631 11.382374 15 C 4.910970 3.726993 3.281246 3.577889 10.926549 16 C 5.526702 4.201878 4.193125 3.978208 11.036144 17 C 6.100651 5.144127 5.121243 4.764441 11.226517 18 C 6.362681 5.813255 5.490803 5.029004 11.068809 19 C 5.631276 5.336064 4.736710 4.990876 11.295106 20 C 4.745822 4.253242 3.528897 4.469122 11.370675 21 C 5.770393 4.327599 3.756789 2.409108 9.955505 22 C 7.078237 5.392279 5.045499 1.301669 8.877460 23 C 9.190060 7.256637 7.183272 2.307292 7.767109 24 C 9.293233 7.566119 7.257008 1.377055 6.865373 25 C 10.618421 8.979258 8.586955 2.459699 5.389592 26 C 11.799285 10.040438 9.745721 3.737190 4.831676 27 C 13.031529 11.342204 10.983331 4.876923 3.509229 28 C 13.201561 11.689190 11.194522 5.074810 2.595169 29 C 12.166217 10.800930 10.209807 4.230108 3.509801 30 C 10.840769 9.427496 8.869343 2.846611 4.832445 31 C 14.558935 13.095020 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146884 33 H 2.151106 3.228110 2.128626 7.335951 14.520226 34 H 5.849473 4.196332 4.458592 4.074373 11.136467 35 H 7.391649 6.893294 6.574814 5.479042 10.800943 36 H 6.017839 4.873645 4.030568 2.576299 9.735621 37 H 10.051809 8.035422 8.076328 3.350236 7.729768 38 H 11.846155 9.956011 9.789013 4.091128 5.632954 39 H 13.942806 12.180178 11.882102 5.839033 3.491947 40 H 12.479171 11.273897 10.588508 4.862952 3.493083 41 H 10.062334 8.801785 8.150162 2.480963 5.648330 42 H 3.934214 3.308021 2.069235 4.966931 12.171474 43 H 4.155961 2.792341 2.085205 5.149545 12.512097 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612656 1.517840 0.000000 15 C 4.645639 4.114307 2.695745 1.577388 0.000000 16 C 5.022733 5.027745 3.891037 2.589657 1.476470 17 C 5.728351 5.713262 4.984774 3.826577 2.448481 18 C 6.292922 5.846762 5.306315 4.376083 2.812364 19 C 5.791596 4.944934 4.520748 3.905633 2.442101 20 C 4.865336 3.896878 3.187935 2.689687 1.467322 21 C 5.470358 4.785870 2.599132 1.467167 1.586473 22 C 6.606363 6.171985 3.887748 2.619463 2.679733 23 C 8.505350 8.404686 6.089232 4.792605 4.887779 24 C 8.791701 8.375988 6.050792 4.834704 4.713024 25 C 10.189127 9.646971 7.336461 6.189840 5.937986 26 C 11.279897 10.865245 8.500221 7.333213 7.179256 27 C 12.569534 12.058006 9.711221 8.584657 8.344789 28 C 12.872745 12.166302 9.906940 8.852478 8.463091 29 C 11.938169 11.099424 8.935719 7.939740 7.447826 30 C 10.575018 9.796144 7.606989 6.570268 6.118727 31 C 14.267806 13.502749 11.269006 10.247557 9.817088 32 H 1.080241 3.137409 4.463141 4.870756 5.412250 33 H 3.151316 1.079551 2.875801 4.062007 4.425173 34 H 5.110748 5.455515 4.160093 2.758282 2.217626 35 H 7.344685 6.893871 6.352799 5.386285 3.812876 36 H 5.942256 4.881176 2.756778 2.175344 2.211878 37 H 9.280255 9.329170 7.031023 5.733449 5.866067 38 H 11.216780 10.978727 8.584423 7.387143 7.378662 39 H 13.423797 12.994113 10.615888 9.476087 9.294652 40 H 12.359270 11.379019 9.330774 8.420099 7.826551 41 H 9.895973 8.990346 6.913074 5.949658 5.389081 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904367 3.175884 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741352 4.074379 3.659009 2.644538 22 C 3.098133 4.146479 4.665076 4.599597 3.857581 23 C 4.748970 5.607968 6.340013 6.639630 6.124036 24 C 4.809394 5.543630 5.970775 6.148823 5.719935 25 C 6.040913 6.588706 6.823540 7.025067 6.759293 26 C 7.158615 7.707386 8.051501 8.348658 8.088128 27 C 8.344264 8.780532 8.990138 9.289442 9.131959 28 C 8.571402 8.888106 8.870716 9.091442 9.043089 29 C 7.672967 7.947805 7.781635 7.900385 7.884183 30 C 6.366468 6.747115 6.681454 6.777182 6.654633 31 C 9.926292 10.165966 10.063016 10.287615 10.314559 32 H 5.547570 6.175072 6.865742 6.523159 5.705490 33 H 5.512927 6.113395 6.001608 4.919219 3.920747 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393311 3.715560 2.709083 37 H 5.579844 6.384202 7.203221 7.608188 7.135640 38 H 7.262641 7.902400 8.425959 8.776090 8.434432 39 H 9.230049 9.676632 9.957060 10.306621 10.140543 40 H 8.130050 8.300070 7.946946 7.990514 8.072015 41 H 5.773639 6.113673 5.893130 5.864565 5.763488 42 H 4.309151 5.251119 5.278716 4.281636 2.975032 43 H 4.676244 5.872686 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950446 3.765428 2.422063 30 C 5.133217 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295444 7.319363 9.048543 9.453890 10.879166 33 H 5.003014 6.456215 8.792540 8.603235 9.779523 34 H 2.953477 3.063027 4.299724 4.663288 5.987347 35 H 4.923416 5.325347 6.754658 6.300153 6.963814 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288242 4.840317 2.737434 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953962 6.157771 5.889764 4.632822 3.404749 41 H 4.484965 3.744566 4.035311 2.679169 2.147681 42 H 2.758852 4.154233 6.485942 6.219240 7.373022 43 H 3.082916 4.120040 6.095585 6.159891 7.451869 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912831 13.227968 13.598335 12.712982 11.340641 33 H 11.050880 12.175499 12.169781 11.034507 9.786398 34 H 6.960535 8.219194 8.620549 7.867081 6.541896 35 H 8.145422 8.963248 8.751246 7.671474 6.704250 36 H 6.255147 7.325409 7.327911 6.258904 4.971230 37 H 2.922555 4.252530 5.282345 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736076 9.783912 8.717546 7.449442 43 H 8.518505 9.747294 10.032395 9.151090 7.833143 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458536 4.166984 0.000000 34 H 10.006953 5.504092 6.080884 0.000000 35 H 9.853106 7.879709 6.995924 4.191210 0.000000 36 H 8.646048 6.865142 4.864158 3.963007 5.178557 37 H 6.621964 9.745316 9.770888 5.004836 7.558331 38 H 4.582937 11.781741 11.257358 6.905170 8.589672 39 H 2.675690 14.045566 13.147776 9.024555 9.917496 40 H 2.676309 13.174792 11.220726 8.448185 7.758579 41 H 4.595884 10.705686 8.914617 6.104844 5.946191 42 H 11.092778 5.195701 2.573314 4.785296 6.272448 43 H 11.397380 4.810912 3.530612 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591471 2.279712 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590745 6.321167 4.956572 4.303199 0.000000 41 H 4.194849 4.776303 4.296273 4.955355 2.475330 42 H 2.491768 7.491309 8.824398 10.690177 8.997806 43 H 3.227706 6.971435 8.519131 10.597565 9.609840 41 42 43 41 H 0.000000 42 H 6.657796 0.000000 43 H 7.235689 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258680 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801168650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459686641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000003 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2998 2907. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2232 211. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001327 -0.000000306 -0.000000094 2 9 -0.000000296 -0.000001661 0.000000063 3 9 -0.000001195 0.000001108 -0.000000002 4 8 0.000001126 0.000000627 -0.000000157 5 1 0.000001160 0.000000802 -0.000000062 6 7 0.000000194 0.000001957 -0.000000044 7 7 0.000000534 0.000001429 -0.000000117 8 7 0.000000306 0.000001736 -0.000000070 9 7 0.000000026 -0.000000066 0.000000063 10 7 -0.000000942 -0.000001985 0.000000039 11 6 0.000000799 0.000001726 0.000000051 12 6 -0.000000190 0.000002090 -0.000000213 13 6 0.000000113 0.000001731 0.000000105 14 6 0.000000302 0.000000844 -0.000000043 15 6 -0.000000099 0.000000188 0.000000237 16 6 -0.000000104 -0.000000471 -0.000000062 17 6 -0.000000390 -0.000001094 -0.000000010 18 6 -0.000001132 -0.000000495 0.000000070 19 6 -0.000001788 -0.000000421 0.000000197 20 6 -0.000000972 0.000000581 0.000000080 21 6 0.000000004 0.000000628 -0.000000065 22 6 0.000000431 0.000000064 -0.000000122 23 6 0.000001190 -0.000000671 -0.000000104 24 6 0.000000492 -0.000000666 -0.000000023 25 6 0.000000174 -0.000000877 -0.000000005 26 6 0.000000652 -0.000001234 -0.000000104 27 6 0.000000318 -0.000001678 -0.000000064 28 6 -0.000000368 -0.000001461 -0.000000098 29 6 -0.000000797 -0.000000980 -0.000000008 30 6 -0.000000570 -0.000000850 0.000000050 31 6 -0.000000846 -0.000001590 0.000000419 32 1 0.000001041 0.000001471 -0.000000070 33 1 -0.000000690 0.000002327 0.000000063 34 1 0.000000609 -0.000000634 -0.000000088 35 1 -0.000001596 -0.000001392 0.000000255 36 1 -0.000000415 0.000000885 0.000000032 37 1 0.000001657 -0.000001038 -0.000000165 38 1 0.000001217 -0.000001242 -0.000000102 39 1 0.000000678 -0.000001773 -0.000000029 40 1 -0.000001461 -0.000001029 0.000000173 41 1 -0.000000923 -0.000000535 0.000000106 42 1 -0.000000294 0.000001936 0.000000008 43 1 0.000000716 0.000002020 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002327 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000077 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 93 DE= -1.96D-11 DEPred=-3.89D-11 R= 5.02D-01 Trust test= 5.02D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00246 0.00262 0.00895 0.01072 Eigenvalues --- 0.01233 0.01453 0.01547 0.01609 0.01811 Eigenvalues --- 0.01869 0.01910 0.01944 0.02045 0.02092 Eigenvalues --- 0.02103 0.02123 0.02151 0.02161 0.02192 Eigenvalues --- 0.02207 0.02212 0.02220 0.02275 0.02363 Eigenvalues --- 0.02450 0.02506 0.02548 0.02606 0.02700 Eigenvalues --- 0.02777 0.03558 0.04733 0.05384 0.05667 Eigenvalues --- 0.05744 0.05967 0.06665 0.06809 0.07601 Eigenvalues --- 0.07689 0.08337 0.09090 0.10106 0.12229 Eigenvalues --- 0.12920 0.14527 0.15402 0.15872 0.15962 Eigenvalues --- 0.15989 0.16002 0.16009 0.16052 0.16080 Eigenvalues --- 0.16582 0.17690 0.18278 0.19280 0.21132 Eigenvalues --- 0.21611 0.22114 0.22668 0.22997 0.23693 Eigenvalues --- 0.24113 0.24274 0.24503 0.24929 0.24953 Eigenvalues --- 0.25003 0.25194 0.25993 0.26892 0.27154 Eigenvalues --- 0.28768 0.29890 0.30635 0.30950 0.32057 Eigenvalues --- 0.32314 0.33135 0.34398 0.34799 0.34963 Eigenvalues --- 0.35005 0.35210 0.35236 0.35341 0.35424 Eigenvalues --- 0.35429 0.35491 0.35586 0.35722 0.35778 Eigenvalues --- 0.35984 0.36034 0.36771 0.40293 0.40650 Eigenvalues --- 0.42120 0.42516 0.42780 0.45833 0.46474 Eigenvalues --- 0.46670 0.47853 0.48496 0.48728 0.49927 Eigenvalues --- 0.50322 0.51221 0.51648 0.52354 0.53619 Eigenvalues --- 0.54516 0.56700 0.57388 0.58104 0.60421 Eigenvalues --- 0.64852 0.67164 1.28394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-9.98098952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33337 0.66663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 -0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 -0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 -0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 -0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 0.00000 -0.00000 2.05751 R31 2.53018 0.00000 -0.00000 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0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.329601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727208 5.241091 7.313612 2 9 0 -1.081366 8.017137 3.886904 3 9 0 3.942440 9.708329 4.066134 4 8 0 3.113870 5.632731 4.849608 5 1 0 3.282129 5.418398 3.910317 6 7 0 5.206264 7.486939 0.927401 7 7 0 4.349417 6.049176 2.434146 8 7 0 4.957291 7.084206 3.061990 9 7 0 2.067184 7.504673 8.473888 10 7 0 -0.540574 9.411105 15.373823 11 6 0 4.522833 6.339685 1.157284 12 6 0 5.457100 7.928634 2.149186 13 6 0 4.960864 7.154027 4.513247 14 6 0 3.562651 6.916481 5.053996 15 6 0 2.450272 8.030523 4.955644 16 6 0 1.092421 7.559613 4.617337 17 6 0 0.153107 8.435551 4.211300 18 6 0 0.395675 9.854130 4.353580 19 6 0 1.685386 10.264651 4.333169 20 6 0 2.693464 9.394604 4.472762 21 6 0 3.119542 7.537868 6.307038 22 6 0 2.338259 6.871697 7.369260 23 6 0 1.066919 5.465432 8.879548 24 6 0 1.346004 6.720203 9.346119 25 6 0 0.942466 7.281831 10.650002 26 6 0 0.409302 6.470509 11.659564 27 6 0 0.024136 7.012984 12.874863 28 6 0 0.174532 8.386490 13.099249 29 6 0 0.712713 9.206915 12.101778 30 6 0 1.092269 8.653150 10.889199 31 6 0 -0.220859 8.953116 14.357199 32 1 0 4.143355 5.700717 0.373295 33 1 0 5.982916 8.833414 2.414369 34 1 0 0.856108 6.508070 4.713482 35 1 0 -0.443189 10.491872 4.627533 36 1 0 3.765442 8.310123 6.711935 37 1 0 0.508857 4.673441 9.356966 38 1 0 0.301164 5.402506 11.506942 39 1 0 -0.386378 6.377575 13.651147 40 1 0 0.829849 10.270148 12.277759 41 1 0 1.509409 9.282302 10.112207 42 1 0 5.360749 8.120046 4.807266 43 1 0 5.603797 6.363903 4.908953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228465 0.000000 3 F 5.950595 5.303855 0.000000 4 O 2.854387 4.920588 4.232122 0.000000 5 H 3.745881 5.078786 4.343246 0.978016 0.000000 6 N 7.611264 6.969509 4.047649 4.816628 4.108399 7 N 5.598050 5.956239 4.027210 2.744897 1.927710 8 N 5.648610 6.165729 2.987348 2.949671 2.510128 9 N 2.566248 5.587165 5.272664 4.211309 5.162830 10 N 9.354083 11.583821 12.167563 11.763936 12.726615 11 C 6.850022 6.455363 4.488432 4.014750 3.157105 12 C 6.914208 6.766020 3.022614 4.249021 3.759437 13 C 4.685925 6.135617 2.785957 2.416375 2.488791 14 C 3.358816 4.913292 2.985720 1.375207 1.905504 15 C 3.723408 3.689830 2.415124 2.490184 2.933920 16 C 3.612257 2.338420 3.611566 2.802335 3.143167 17 C 4.722998 1.343215 4.000010 4.126664 4.357129 18 C 5.640469 2.402911 3.561379 5.045279 5.310726 19 C 5.841314 3.592407 2.339892 4.874624 5.120015 20 C 5.124037 4.060786 1.350448 3.804004 4.058705 21 C 2.868269 4.871793 3.226409 2.398683 3.203569 22 C 1.742228 5.013249 4.640099 2.912947 3.868754 23 C 1.714196 6.004400 7.031340 4.523098 5.440829 24 C 2.542474 6.113688 6.599137 4.952429 5.915337 25 C 3.988977 7.097609 7.631189 6.409297 7.373584 26 C 4.704853 8.064018 8.979238 7.375097 8.331320 27 C 6.080096 9.111194 10.010579 8.709550 9.670589 28 C 6.765939 9.304891 9.876313 9.180385 10.144121 29 C 6.299484 8.492257 8.674914 8.434116 9.383751 30 C 4.982984 7.359439 7.469344 7.048863 7.997743 31 C 8.196720 10.547208 11.126968 10.608471 11.571624 32 H 7.363220 6.708872 5.453290 4.593673 3.651293 33 H 7.417440 7.262144 2.767191 4.940262 4.603743 34 H 3.020716 2.591200 4.492901 2.425333 2.778135 35 H 6.284612 2.660849 4.490306 6.026047 6.335024 36 H 3.733011 5.617667 2.997761 3.325844 4.055210 37 H 2.445793 6.605353 8.070470 5.293638 6.157271 38 H 4.432118 8.173901 9.336199 7.230796 8.160582 39 H 6.776665 9.925301 11.032001 9.501243 10.452833 40 H 7.123161 8.895799 8.799696 9.049852 9.978338 41 H 4.920464 6.860550 6.531166 6.602168 7.519024 42 H 5.269988 6.508341 2.254666 3.352163 3.524781 43 H 4.697982 6.961980 3.828268 2.595741 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173347 6.618576 6.149647 0.000000 10 N 15.666131 14.235513 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400705 12 C 1.323167 2.200120 1.340179 7.188402 14.596604 13 C 3.609618 2.432535 1.452941 4.917622 12.381936 14 C 4.478356 2.869641 2.437466 3.778631 11.382374 15 C 4.910979 3.726988 3.281248 3.577893 10.926556 16 C 5.526717 4.201877 4.193130 3.978212 11.036154 17 C 6.100676 5.144131 5.121253 4.764440 11.226524 18 C 6.362708 5.813259 5.490813 5.028999 11.068812 19 C 5.631298 5.336064 4.736717 4.990873 11.295110 20 C 4.745833 4.253238 3.528900 4.469125 11.370682 21 C 5.770398 4.327597 3.756790 2.409107 9.955504 22 C 7.078243 5.392277 5.045500 1.301669 8.877460 23 C 9.190065 7.256635 7.183273 2.307292 7.767110 24 C 9.293239 7.566118 7.257008 1.377055 6.865374 25 C 10.618427 8.979256 8.586955 2.459699 5.389593 26 C 11.799292 10.040436 9.745722 3.737191 4.831676 27 C 13.031535 11.342202 10.983331 4.876923 3.509229 28 C 13.201568 11.689188 11.194521 5.074810 2.595169 29 C 12.166224 10.800928 10.209805 4.230107 3.509801 30 C 10.840776 9.427494 8.869340 2.846610 4.832445 31 C 14.558942 13.095018 12.565342 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554785 16.146889 33 H 2.151106 3.228110 2.128626 7.335958 14.520231 34 H 5.849483 4.196328 4.458594 4.074381 11.136481 35 H 7.391679 6.893299 6.574823 5.479031 10.800940 36 H 6.017843 4.873643 4.030568 2.576297 9.735617 37 H 10.051814 8.035421 8.076328 3.350236 7.729770 38 H 11.846161 9.956011 9.789017 4.091130 5.632954 39 H 13.942813 12.180177 11.882103 5.839034 3.491947 40 H 12.479178 11.273894 10.588504 4.862950 3.493083 41 H 10.062341 8.801783 8.150158 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171466 43 H 4.155959 2.792346 2.085205 5.149539 12.512084 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612660 1.517840 0.000000 15 C 4.645641 4.114317 2.695743 1.577387 0.000000 16 C 5.022740 5.027760 3.891039 2.589657 1.476471 17 C 5.728365 5.713284 4.984777 3.826578 2.448482 18 C 6.292937 5.846786 5.306317 4.376082 2.812364 19 C 5.791606 4.944955 4.520748 3.905631 2.442100 20 C 4.865338 3.896891 3.187935 2.689686 1.467322 21 C 5.470360 4.785876 2.599132 1.467167 1.586473 22 C 6.606365 6.171990 3.887747 2.619463 2.679733 23 C 8.505352 8.404691 6.089231 4.792605 4.887779 24 C 8.791703 8.375993 6.050790 4.834704 4.713026 25 C 10.189129 9.646976 7.336457 6.189840 5.937991 26 C 11.279900 10.865251 8.500220 7.333214 7.179258 27 C 12.569537 12.058012 9.711219 8.584658 8.344792 28 C 12.872749 12.166307 9.906935 8.852478 8.463097 29 C 11.938173 11.099428 8.935711 7.939739 7.447835 30 C 10.575021 9.796148 7.606981 6.570267 6.118735 31 C 14.267810 13.502754 11.269000 10.247556 9.817095 32 H 1.080241 3.137408 4.463142 4.870756 5.412250 33 H 3.151316 1.079551 2.875800 4.062013 4.425188 34 H 5.110751 5.455525 4.160093 2.758283 2.217626 35 H 7.344702 6.893896 6.352799 5.386283 3.812875 36 H 5.942257 4.881180 2.756777 2.175344 2.211879 37 H 9.280257 9.329174 7.031023 5.733449 5.866066 38 H 11.216782 10.978733 8.584427 7.387146 7.378661 39 H 13.423800 12.994119 10.615888 9.476088 9.294654 40 H 12.359273 11.379022 9.330763 8.420097 7.826562 41 H 9.895977 8.990349 6.913063 5.949656 5.389092 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904368 3.175880 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741349 4.074373 3.659004 2.644538 22 C 3.098132 4.146474 4.665068 4.599590 3.857581 23 C 4.748967 5.607959 6.340002 6.639622 6.124035 24 C 4.809396 5.543626 5.970767 6.148818 5.719937 25 C 6.040918 6.588706 6.823535 7.025064 6.759297 26 C 7.158615 7.707377 8.051489 8.348651 8.088130 27 C 8.344266 8.780527 8.990128 9.289437 9.131962 28 C 8.571410 8.888110 8.870715 9.091443 9.043096 29 C 7.672981 7.947818 7.781643 7.900392 7.884192 30 C 6.366481 6.747127 6.681460 6.777187 6.654641 31 C 9.926302 10.165973 10.063018 10.287618 10.314567 32 H 5.547575 6.175085 6.865757 6.523167 5.705490 33 H 5.512946 6.113421 6.001638 4.919247 3.920767 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395210 4.393304 3.715554 2.709084 37 H 5.579841 6.384193 7.203209 7.608180 7.135639 38 H 7.262634 7.902384 8.425940 8.776078 8.434431 39 H 9.230048 9.676623 9.957047 10.306614 10.140544 40 H 8.130068 8.300090 7.946961 7.990525 8.072027 41 H 5.773658 6.113694 5.893146 5.864577 5.763500 42 H 4.309151 5.251119 5.278715 4.281634 2.975030 43 H 4.676246 5.872688 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620195 5.705426 4.229637 32 H 6.295444 7.319364 9.048544 9.453892 10.879168 33 H 5.003022 6.456222 8.792546 8.603242 9.779529 34 H 2.953479 3.063031 4.299726 4.663295 5.987356 35 H 4.923406 5.325335 6.754640 6.300139 6.963802 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953960 6.157770 5.889766 4.632822 3.404749 41 H 4.484963 3.744565 4.035313 2.679169 2.147681 42 H 2.758851 4.154231 6.485941 6.219238 7.373018 43 H 3.082914 4.120037 6.095583 6.159886 7.451861 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912833 13.227970 13.598339 12.712987 11.340645 33 H 11.050888 12.175506 12.169787 11.034511 9.786403 34 H 6.960539 8.219200 8.620562 7.867099 6.541913 35 H 8.145402 8.963231 8.751239 7.671478 6.704252 36 H 6.255148 7.325409 7.327908 6.258897 4.971223 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736074 9.783906 8.717536 7.449432 43 H 8.518503 9.747289 10.032384 9.151074 7.833128 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458542 4.166984 0.000000 34 H 10.006967 5.504093 6.080897 0.000000 35 H 9.853101 7.879727 6.995956 4.191210 0.000000 36 H 8.646045 6.865142 4.864165 3.963008 5.178546 37 H 6.621966 9.745318 9.770893 5.004837 7.558312 38 H 4.582937 11.781742 11.257367 6.905167 8.589644 39 H 2.675690 14.045567 13.147784 9.024558 9.917473 40 H 2.676309 13.174797 11.220730 8.448207 7.758592 41 H 4.595884 10.705691 8.914621 6.104867 5.946205 42 H 11.092771 5.195700 2.573314 4.785296 6.272444 43 H 11.397368 4.810914 3.530604 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591475 2.279707 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590736 6.321170 4.956572 4.303199 0.000000 41 H 4.194838 4.776306 4.296273 4.955355 2.475330 42 H 2.491766 7.491309 8.824402 10.690178 8.997792 43 H 3.227703 6.971434 8.519135 10.597563 9.609820 41 42 43 41 H 0.000000 42 H 6.657782 0.000000 43 H 7.235670 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797795071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456313177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000004 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3243 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2703 1723. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001321 -0.000000255 -0.000000152 2 9 -0.000000250 -0.000001655 0.000000045 3 9 -0.000001274 0.000001116 0.000000145 4 8 0.000001048 0.000000638 -0.000000064 5 1 0.000001214 0.000000754 -0.000000188 6 7 0.000000003 0.000002031 -0.000000072 7 7 0.000000962 0.000001520 0.000000022 8 7 0.000000241 0.000001754 -0.000000048 9 7 0.000000026 -0.000000188 -0.000000044 10 7 -0.000000979 -0.000001964 0.000000083 11 6 0.000000648 0.000001627 -0.000000107 12 6 -0.000000267 0.000002006 0.000000142 13 6 0.000000244 0.000001668 -0.000000127 14 6 0.000000468 0.000000943 -0.000000115 15 6 -0.000000314 0.000000300 0.000000067 16 6 -0.000000035 -0.000000474 -0.000000014 17 6 -0.000000425 -0.000001019 0.000000051 18 6 -0.000001333 -0.000000922 0.000000070 19 6 -0.000001448 -0.000000146 0.000000143 20 6 -0.000000917 0.000000483 0.000000073 21 6 -0.000000030 0.000000530 0.000000051 22 6 0.000000394 0.000000095 0.000000035 23 6 0.000001206 -0.000000702 -0.000000090 24 6 0.000000521 -0.000000536 -0.000000053 25 6 0.000000200 -0.000000863 -0.000000014 26 6 0.000000658 -0.000001190 -0.000000049 27 6 0.000000368 -0.000001462 -0.000000011 28 6 -0.000000417 -0.000001468 0.000000037 29 6 -0.000000915 -0.000001117 0.000000107 30 6 -0.000000583 -0.000000846 0.000000046 31 6 -0.000000743 -0.000001708 0.000000093 32 1 0.000001024 0.000001442 -0.000000136 33 1 -0.000000725 0.000002397 0.000000026 34 1 0.000000590 -0.000000610 -0.000000050 35 1 -0.000001642 -0.000001306 0.000000178 36 1 -0.000000376 0.000000910 0.000000026 37 1 0.000001637 -0.000001073 -0.000000139 38 1 0.000001257 -0.000001308 -0.000000102 39 1 0.000000718 -0.000001776 -0.000000044 40 1 -0.000001495 -0.000001013 0.000000146 41 1 -0.000000944 -0.000000531 0.000000084 42 1 -0.000000320 0.000001888 0.000000014 43 1 0.000000684 0.000002030 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 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 22 23 94 DE= -2.73D-12 DEPred=-2.33D-11 R= 1.17D-01 Trust test= 1.17D-01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00172 0.00271 0.00868 0.01076 Eigenvalues --- 0.01195 0.01449 0.01556 0.01574 0.01809 Eigenvalues --- 0.01862 0.01908 0.01976 0.02057 0.02093 Eigenvalues --- 0.02104 0.02119 0.02151 0.02161 0.02193 Eigenvalues --- 0.02207 0.02212 0.02222 0.02275 0.02358 Eigenvalues --- 0.02443 0.02499 0.02550 0.02574 0.02710 Eigenvalues --- 0.02747 0.03528 0.04541 0.05393 0.05635 Eigenvalues --- 0.05776 0.05896 0.06664 0.06913 0.07535 Eigenvalues --- 0.07743 0.08320 0.08984 0.10249 0.12298 Eigenvalues --- 0.12938 0.14239 0.15568 0.15860 0.15961 Eigenvalues --- 0.15994 0.16003 0.16006 0.16035 0.16098 Eigenvalues --- 0.16608 0.17696 0.18261 0.19382 0.21137 Eigenvalues --- 0.21941 0.22248 0.22675 0.22960 0.23834 Eigenvalues --- 0.24149 0.24285 0.24367 0.24885 0.24963 Eigenvalues --- 0.25003 0.25130 0.25997 0.26619 0.27299 Eigenvalues --- 0.28929 0.29763 0.30408 0.31208 0.32081 Eigenvalues --- 0.32272 0.33151 0.34377 0.34768 0.34983 Eigenvalues --- 0.35070 0.35210 0.35211 0.35328 0.35421 Eigenvalues --- 0.35432 0.35475 0.35559 0.35725 0.35777 Eigenvalues --- 0.35982 0.36039 0.36432 0.40237 0.40812 Eigenvalues --- 0.42111 0.42550 0.42973 0.45826 0.46347 Eigenvalues --- 0.46655 0.47835 0.48244 0.48718 0.49809 Eigenvalues --- 0.50220 0.51002 0.51675 0.52366 0.53592 Eigenvalues --- 0.54472 0.56776 0.57611 0.58089 0.61117 Eigenvalues --- 0.64786 0.67103 1.28405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.59823792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69141 0.30859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59877 0.00000 -0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 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D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.149654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727218 5.241086 7.313615 2 9 0 -1.081366 8.017153 3.886921 3 9 0 3.942446 9.708325 4.066130 4 8 0 3.113865 5.632730 4.849604 5 1 0 3.282120 5.418400 3.910313 6 7 0 5.206264 7.486934 0.927397 7 7 0 4.349408 6.049176 2.434141 8 7 0 4.957289 7.084201 3.061986 9 7 0 2.067186 7.504672 8.473888 10 7 0 -0.540592 9.411108 15.373814 11 6 0 4.522825 6.339685 1.157279 12 6 0 5.457103 7.928627 2.149183 13 6 0 4.960864 7.154021 4.513243 14 6 0 3.562651 6.916479 5.053994 15 6 0 2.450276 8.030525 4.955648 16 6 0 1.092422 7.559621 4.617344 17 6 0 0.153110 8.435563 4.211312 18 6 0 0.395684 9.854141 4.353595 19 6 0 1.685396 10.264656 4.333178 20 6 0 2.693471 9.394606 4.472766 21 6 0 3.119547 7.537864 6.307039 22 6 0 2.338264 6.871694 7.369261 23 6 0 1.066928 5.465427 8.879551 24 6 0 1.346008 6.720201 9.346119 25 6 0 0.942467 7.281830 10.650000 26 6 0 0.409320 6.470505 11.659569 27 6 0 0.024150 7.012981 12.874866 28 6 0 0.174523 8.386491 13.099243 29 6 0 0.712686 9.206919 12.101765 30 6 0 1.092247 8.653153 10.889189 31 6 0 -0.220873 8.953118 14.357191 32 1 0 4.143343 5.700720 0.373290 33 1 0 5.982925 8.833404 2.414366 34 1 0 0.856105 6.508078 4.713488 35 1 0 -0.443176 10.491885 4.627554 36 1 0 3.765452 8.310116 6.711936 37 1 0 0.508868 4.673436 9.356970 38 1 0 0.301200 5.402499 11.506954 39 1 0 -0.386351 6.377570 13.651156 40 1 0 0.829805 10.270155 12.277740 41 1 0 1.509374 9.282307 10.112191 42 1 0 5.360752 8.120039 4.807262 43 1 0 5.603795 6.363895 4.908947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950598 5.303854 0.000000 4 O 2.854387 4.920589 4.232121 0.000000 5 H 3.745881 5.078787 4.343244 0.978016 0.000000 6 N 7.611266 6.969519 4.047648 4.816629 4.108399 7 N 5.598049 5.956241 4.027205 2.744896 1.927709 8 N 5.648609 6.165733 2.987346 2.949671 2.510128 9 N 2.566248 5.587153 5.272667 4.211310 5.162830 10 N 9.354083 11.583793 12.167567 11.763936 12.726615 11 C 6.850022 6.455370 4.488429 4.014750 3.157104 12 C 6.914209 6.766029 3.022614 4.249022 3.759437 13 C 4.685922 6.135618 2.785957 2.416375 2.488792 14 C 3.358815 4.913292 2.985720 1.375207 1.905504 15 C 3.723412 3.689831 2.415124 2.490184 2.933920 16 C 3.612263 2.338420 3.611565 2.802335 3.143167 17 C 4.723006 1.343215 4.000009 4.126664 4.357130 18 C 5.640476 2.402911 3.561379 5.045279 5.310726 19 C 5.841319 3.592406 2.339892 4.874623 5.120014 20 C 5.124041 4.060786 1.350448 3.804004 4.058704 21 C 2.868269 4.871792 3.226412 2.398684 3.203569 22 C 1.742228 5.013246 4.640102 2.912947 3.868754 23 C 1.714196 6.004400 7.031344 4.523097 5.440828 24 C 2.542474 6.113679 6.599141 4.952429 5.915336 25 C 3.988977 7.097594 7.631193 6.409297 7.373584 26 C 4.704853 8.064014 8.979241 7.375097 8.331319 27 C 6.080096 9.111185 10.010582 8.709550 9.670589 28 C 6.765939 9.304867 9.876316 9.180385 10.144120 29 C 6.299483 8.492222 8.674917 8.434117 9.383750 30 C 4.982983 7.359405 7.469348 7.048864 7.997743 31 C 8.196720 10.547182 11.126972 10.608472 11.571624 32 H 7.363221 6.708879 5.453286 4.593673 3.651292 33 H 7.417441 7.262154 2.767195 4.940263 4.603743 34 H 3.020723 2.591200 4.492900 2.425333 2.778136 35 H 6.284619 2.660850 4.490306 6.026047 6.335024 36 H 3.733009 5.617667 2.997767 3.325844 4.055210 37 H 2.445793 6.605356 8.070474 5.293638 6.157270 38 H 4.432118 8.173910 9.336202 7.230795 8.160582 39 H 6.776666 9.925299 11.032005 9.501243 10.452833 40 H 7.123161 8.895753 8.799700 9.049853 9.978337 41 H 4.920463 6.860505 6.531170 6.602168 7.519023 42 H 5.269985 6.508341 2.254667 3.352163 3.524781 43 H 4.697976 6.961981 3.828268 2.595742 2.698408 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173349 6.618576 6.149648 0.000000 10 N 15.666134 14.235513 13.682921 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400705 12 C 1.323167 2.200120 1.340179 7.188405 14.596608 13 C 3.609618 2.432535 1.452941 4.917624 12.381941 14 C 4.478357 2.869640 2.437467 3.778631 11.382375 15 C 4.910983 3.726989 3.281249 3.577889 10.926550 16 C 5.526724 4.201878 4.193132 3.978204 11.036140 17 C 6.100685 5.144132 5.121256 4.764430 11.226503 18 C 6.362718 5.813261 5.490816 5.028989 11.068790 19 C 5.631305 5.336064 4.736719 4.990867 11.295096 20 C 4.745838 4.253237 3.528901 4.469123 11.370677 21 C 5.770400 4.327596 3.756790 2.409108 9.955505 22 C 7.078245 5.392277 5.045500 1.301669 8.877461 23 C 9.190067 7.256634 7.183272 2.307292 7.767109 24 C 9.293241 7.566117 7.257008 1.377055 6.865374 25 C 10.618429 8.979255 8.586956 2.459699 5.389593 26 C 11.799293 10.040435 9.745721 3.737190 4.831676 27 C 13.031537 11.342201 10.983331 4.876922 3.509229 28 C 13.201570 11.689188 11.194523 5.074810 2.595169 29 C 12.166227 10.800928 10.209809 4.230108 3.509801 30 C 10.840779 9.427493 8.869344 2.846612 4.832445 31 C 14.558945 13.095018 12.565345 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146887 33 H 2.151106 3.228110 2.128626 7.335962 14.520238 34 H 5.849489 4.196329 4.458596 4.074374 11.136467 35 H 7.391689 6.893301 6.574826 5.479019 10.800911 36 H 6.017845 4.873642 4.030568 2.576300 9.735622 37 H 10.051815 8.035420 8.076327 3.350236 7.729768 38 H 11.846161 9.956009 9.789013 4.091128 5.632954 39 H 13.942814 12.180176 11.882102 5.839033 3.491947 40 H 12.479182 11.273895 10.588510 4.862952 3.493083 41 H 10.062345 8.801783 8.150164 2.480964 5.648330 42 H 3.934214 3.308020 2.069235 4.966930 12.171473 43 H 4.155958 2.792347 2.085205 5.149541 12.512092 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054505 3.612662 1.517839 0.000000 15 C 4.645644 4.114321 2.695743 1.577387 0.000000 16 C 5.022744 5.027766 3.891039 2.589657 1.476471 17 C 5.728371 5.713292 4.984778 3.826578 2.448482 18 C 6.292943 5.846794 5.306317 4.376082 2.812364 19 C 5.791609 4.944961 4.520748 3.905631 2.442100 20 C 4.865340 3.896896 3.187935 2.689686 1.467322 21 C 5.470361 4.785878 2.599131 1.467168 1.586473 22 C 6.606365 6.171992 3.887747 2.619464 2.679732 23 C 8.505353 8.404692 6.089230 4.792605 4.887780 24 C 8.791704 8.375995 6.050790 4.834704 4.713024 25 C 10.189129 9.646978 7.336459 6.189841 5.937987 26 C 11.279900 10.865251 8.500219 7.333213 7.179257 27 C 12.569537 12.058013 9.711219 8.584657 8.344789 28 C 12.872748 12.166311 9.906939 8.852478 8.463091 29 C 11.938173 11.099433 8.935719 7.939741 7.447826 30 C 10.575021 9.796153 7.606989 6.570269 6.118727 31 C 14.267810 13.502758 11.269005 10.247557 9.817089 32 H 1.080241 3.137408 4.463142 4.870756 5.412252 33 H 3.151316 1.079551 2.875800 4.062015 4.425193 34 H 5.110754 5.455530 4.160094 2.758283 2.217626 35 H 7.344709 6.893904 6.352799 5.386282 3.812874 36 H 5.942258 4.881182 2.756776 2.175344 2.211879 37 H 9.280257 9.329175 7.031021 5.733449 5.866068 38 H 11.216782 10.978731 8.584421 7.387143 7.378663 39 H 13.423800 12.994119 10.615886 9.476087 9.294653 40 H 12.359273 11.379029 9.330774 8.420100 7.826551 41 H 9.895977 8.990357 6.913074 5.949659 5.389081 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904369 3.175879 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783807 2.389212 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639086 3.741348 4.074372 3.659003 2.644539 22 C 3.098130 4.146471 4.665066 4.599589 3.857582 23 C 4.748968 5.607960 6.340003 6.639623 6.124037 24 C 4.809391 5.543619 5.970761 6.148814 5.719936 25 C 6.040910 6.588694 6.823523 7.025057 6.759295 26 C 7.158613 7.707375 8.051486 8.348650 8.088130 27 C 8.344261 8.780520 8.990121 9.289433 9.131961 28 C 8.571398 8.888092 8.870697 9.091432 9.043091 29 C 7.672962 7.947790 7.781615 7.900374 7.884185 30 C 6.366463 6.747100 6.681434 6.777171 6.654634 31 C 9.926288 10.165952 10.062997 10.287606 10.314562 32 H 5.547579 6.175091 6.865762 6.523169 5.705491 33 H 5.512953 6.113431 6.001648 4.919256 3.920773 34 H 1.082050 2.112245 3.396711 3.865778 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395210 4.393304 3.715555 2.709086 37 H 5.579843 6.384196 7.203212 7.608182 7.135642 38 H 7.262639 7.902392 8.425947 8.776082 8.434434 39 H 9.230047 9.676621 9.957045 10.306613 10.140545 40 H 8.130044 8.300054 7.946924 7.990502 8.072017 41 H 5.773633 6.113657 5.893108 5.864553 5.763489 42 H 4.309151 5.251119 5.278715 4.281633 2.975029 43 H 4.676246 5.872689 6.294018 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950446 3.765428 2.422063 30 C 5.133217 4.137154 3.768406 2.486315 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295445 7.319365 9.048544 9.453892 10.879168 33 H 5.003025 6.456225 8.792548 8.603245 9.779534 34 H 2.953478 3.063028 4.299726 4.663290 5.987347 35 H 4.923404 5.325331 6.754640 6.300130 6.963786 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288242 4.840317 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953963 6.157771 5.889764 4.632822 3.404749 41 H 4.484966 3.744566 4.035311 2.679169 2.147681 42 H 2.758850 4.154231 6.485940 6.219239 7.373020 43 H 3.082913 4.120037 6.095580 6.159886 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912833 13.227970 13.598337 12.712984 11.340643 33 H 11.050889 12.175509 12.169793 11.034520 9.786411 34 H 6.960537 8.219195 8.620550 7.867080 6.541895 35 H 8.145397 8.963221 8.751214 7.671440 6.704217 36 H 6.255147 7.325409 7.327912 6.258905 4.971231 37 H 2.922555 4.252530 5.282345 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736074 9.783911 8.717546 7.449442 43 H 8.518500 9.747288 10.032390 9.151086 7.833139 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458549 4.166984 0.000000 34 H 10.006953 5.504096 6.080903 0.000000 35 H 9.853074 7.879733 6.995966 4.191210 0.000000 36 H 8.646049 6.865143 4.864168 3.963008 5.178544 37 H 6.621964 9.745318 9.770895 5.004839 7.558314 38 H 4.582937 11.781743 11.257365 6.905172 8.589650 39 H 2.675690 14.045568 13.147785 9.024557 9.917470 40 H 2.676309 13.174794 11.220742 8.448184 7.758543 41 H 4.595884 10.705688 8.914633 6.104842 5.946156 42 H 11.092778 5.195700 2.573314 4.785296 6.272443 43 H 11.397375 4.810915 3.530602 4.753899 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591470 2.279712 0.000000 39 H 8.314143 4.705903 2.453791 0.000000 40 H 6.590747 6.321167 4.956572 4.303199 0.000000 41 H 4.194851 4.776302 4.296273 4.955355 2.475330 42 H 2.491766 7.491308 8.824396 10.690175 8.997806 43 H 3.227701 6.971431 8.519125 10.597559 9.609837 41 42 43 41 H 0.000000 42 H 6.657796 0.000000 43 H 7.235687 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258679 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798726038 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457244130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000005 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3126 2944. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001302 -0.000000209 -0.000000119 2 9 -0.000000273 -0.000001667 0.000000011 3 9 -0.000001059 0.000001213 0.000000146 4 8 0.000001070 0.000000664 -0.000000085 5 1 0.000001213 0.000000751 -0.000000142 6 7 -0.000000030 0.000002015 0.000000045 7 7 0.000000857 0.000001325 -0.000000130 8 7 0.000000281 0.000001786 0.000000041 9 7 0.000000120 -0.000000127 -0.000000037 10 7 -0.000000997 -0.000001927 0.000000178 11 6 0.000000743 0.000001693 -0.000000093 12 6 -0.000000227 0.000002130 -0.000000168 13 6 0.000000228 0.000001655 0.000000036 14 6 0.000000403 0.000000937 -0.000000015 15 6 -0.000000346 0.000000184 -0.000000020 16 6 0.000000076 -0.000000504 0.000000040 17 6 -0.000000446 -0.000000881 0.000000067 18 6 -0.000001290 -0.000000945 0.000000152 19 6 -0.000001518 -0.000000062 0.000000144 20 6 -0.000001167 0.000000318 0.000000075 21 6 0.000000004 0.000000529 -0.000000009 22 6 0.000000431 0.000000074 -0.000000057 23 6 0.000001158 -0.000000764 -0.000000125 24 6 0.000000497 -0.000000606 -0.000000044 25 6 0.000000182 -0.000000898 0.000000001 26 6 0.000000577 -0.000001244 0.000000007 27 6 0.000000331 -0.000001395 -0.000000034 28 6 -0.000000441 -0.000001360 0.000000160 29 6 -0.000000895 -0.000001175 0.000000213 30 6 -0.000000548 -0.000000718 0.000000109 31 6 -0.000000642 -0.000001849 -0.000000216 32 1 0.000001039 0.000001456 -0.000000084 33 1 -0.000000748 0.000002377 0.000000051 34 1 0.000000597 -0.000000588 -0.000000037 35 1 -0.000001625 -0.000001341 0.000000111 36 1 -0.000000423 0.000000920 0.000000015 37 1 0.000001635 -0.000001052 -0.000000139 38 1 0.000001199 -0.000001282 -0.000000133 39 1 0.000000675 -0.000001775 -0.000000089 40 1 -0.000001428 -0.000001053 0.000000144 41 1 -0.000000891 -0.000000538 0.000000093 42 1 -0.000000303 0.000001911 0.000000012 43 1 0.000000676 0.000002022 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000071 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 95 DE= 2.91D-11 DEPred=-3.15D-12 R=-9.24D+00 Trust test=-9.24D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00174 0.00323 0.00914 0.01081 Eigenvalues --- 0.01216 0.01482 0.01572 0.01642 0.01810 Eigenvalues --- 0.01861 0.01908 0.02018 0.02070 0.02094 Eigenvalues --- 0.02104 0.02151 0.02155 0.02179 0.02200 Eigenvalues --- 0.02208 0.02212 0.02223 0.02285 0.02368 Eigenvalues --- 0.02442 0.02527 0.02578 0.02602 0.02720 Eigenvalues --- 0.02854 0.03573 0.05085 0.05446 0.05652 Eigenvalues --- 0.05798 0.06054 0.06725 0.06950 0.07736 Eigenvalues --- 0.07759 0.08398 0.09094 0.10150 0.12387 Eigenvalues --- 0.13027 0.14758 0.15707 0.15871 0.15964 Eigenvalues --- 0.16001 0.16009 0.16009 0.16049 0.16102 Eigenvalues --- 0.16599 0.17688 0.18293 0.19462 0.21187 Eigenvalues --- 0.21996 0.22402 0.22862 0.22967 0.23882 Eigenvalues --- 0.24147 0.24318 0.24533 0.24918 0.25004 Eigenvalues --- 0.25005 0.25150 0.26009 0.26892 0.27478 Eigenvalues --- 0.28833 0.30076 0.30714 0.31218 0.32096 Eigenvalues --- 0.32367 0.33203 0.34410 0.34830 0.35000 Eigenvalues --- 0.35069 0.35210 0.35230 0.35341 0.35424 Eigenvalues --- 0.35447 0.35516 0.35596 0.35726 0.35787 Eigenvalues --- 0.35985 0.36044 0.36558 0.40389 0.41079 Eigenvalues --- 0.42174 0.42570 0.44415 0.45833 0.46566 Eigenvalues --- 0.46702 0.47853 0.48599 0.48926 0.49844 Eigenvalues --- 0.50753 0.51282 0.52022 0.52390 0.53640 Eigenvalues --- 0.54734 0.56769 0.57671 0.58131 0.60792 Eigenvalues --- 0.64674 0.67902 1.28629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.35246329D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20901 0.79099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59877 0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.079759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727208 5.241089 7.313614 2 9 0 -1.081355 8.017136 3.886884 3 9 0 3.942453 9.708331 4.066159 4 8 0 3.113868 5.632731 4.849609 5 1 0 3.282130 5.418397 3.910319 6 7 0 5.206240 7.486949 0.927402 7 7 0 4.349421 6.049170 2.434147 8 7 0 4.957288 7.084205 3.061991 9 7 0 2.067186 7.504671 8.473891 10 7 0 -0.540577 9.411106 15.373824 11 6 0 4.522824 6.339687 1.157285 12 6 0 5.457080 7.928643 2.149187 13 6 0 4.960865 7.154022 4.513249 14 6 0 3.562653 6.916479 5.053999 15 6 0 2.450274 8.030525 4.955649 16 6 0 1.092426 7.559615 4.617336 17 6 0 0.153116 8.435552 4.211286 18 6 0 0.395684 9.854131 4.353560 19 6 0 1.685395 10.264653 4.333160 20 6 0 2.693470 9.394605 4.472768 21 6 0 3.119544 7.537865 6.307041 22 6 0 2.338261 6.871695 7.369263 23 6 0 1.066920 5.465430 8.879550 24 6 0 1.346005 6.720202 9.346121 25 6 0 0.942467 7.281830 10.650004 26 6 0 0.409306 6.470508 11.659567 27 6 0 0.024139 7.012983 12.874866 28 6 0 0.174532 8.386490 13.099250 29 6 0 0.712710 9.206915 12.101778 30 6 0 1.092267 8.653150 10.889200 31 6 0 -0.220861 8.953116 14.357200 32 1 0 4.143348 5.700717 0.373297 33 1 0 5.982887 8.833429 2.414368 34 1 0 0.856109 6.508073 4.713486 35 1 0 -0.443183 10.491875 4.627498 36 1 0 3.765446 8.310119 6.711939 37 1 0 0.508857 4.673440 9.356969 38 1 0 0.301170 5.402504 11.506946 39 1 0 -0.386374 6.377574 13.651151 40 1 0 0.829843 10.270148 12.277759 41 1 0 1.509405 9.282302 10.112207 42 1 0 5.360755 8.120039 4.807269 43 1 0 5.603797 6.363895 4.908950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228474 0.000000 3 F 5.950589 5.303859 0.000000 4 O 2.854388 4.920582 4.232122 0.000000 5 H 3.745883 5.078779 4.343253 0.978016 0.000000 6 N 7.611258 6.969468 4.047653 4.816622 4.108394 7 N 5.598052 5.956228 4.027225 2.744898 1.927711 8 N 5.648609 6.165713 2.987353 2.949670 2.510126 9 N 2.566248 5.587179 5.272650 4.211309 5.162830 10 N 9.354083 11.583842 12.167546 11.763936 12.726616 11 C 6.850020 6.455336 4.488445 4.014748 3.157102 12 C 6.914203 6.765985 3.022610 4.249016 3.759432 13 C 4.685925 6.135611 2.785955 2.416374 2.488789 14 C 3.358816 4.913289 2.985717 1.375207 1.905505 15 C 3.723409 3.689829 2.415123 2.490184 2.933924 16 C 3.612261 2.338420 3.611568 2.802332 3.143167 17 C 4.723007 1.343215 4.000012 4.126659 4.357125 18 C 5.640481 2.402910 3.561380 5.045276 5.310722 19 C 5.841323 3.592409 2.339891 4.874625 5.120016 20 C 5.124038 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871798 3.226399 2.398683 3.203569 22 C 1.742228 5.013260 4.640089 2.912947 3.868754 23 C 1.714196 6.004416 7.031332 4.523098 5.440830 24 C 2.542474 6.113705 6.599125 4.952429 5.915338 25 C 3.988977 7.097628 7.631175 6.409297 7.373585 26 C 4.704853 8.064040 8.979224 7.375097 8.331321 27 C 6.080096 9.111216 10.010564 8.709551 9.670590 28 C 6.765939 9.304911 9.876296 9.180385 10.144121 29 C 6.299484 8.492275 8.674896 8.434116 9.383751 30 C 4.982983 7.359455 7.469328 7.048863 7.997744 31 C 8.196720 10.547228 11.126951 10.608471 11.571625 32 H 7.363219 6.708846 5.453307 4.593672 3.651291 33 H 7.417433 7.262103 2.767171 4.940256 4.603737 34 H 3.020716 2.591199 4.492905 2.425331 2.778138 35 H 6.284629 2.660847 4.490306 6.026046 6.335021 36 H 3.733011 5.617673 2.997745 3.325844 4.055209 37 H 2.445793 6.605370 8.070462 5.293639 6.157272 38 H 4.432119 8.173924 9.336187 7.230796 8.160583 39 H 6.776666 9.925325 11.031987 9.501243 10.452834 40 H 7.123161 8.895815 8.799678 9.049852 9.978339 41 H 4.920463 6.860563 6.531149 6.602167 7.519024 42 H 5.269988 6.508339 2.254660 3.352163 3.524779 43 H 4.697983 6.961974 3.828265 2.595740 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173339 6.618579 6.149646 0.000000 10 N 15.666122 14.235516 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805131 15.400702 12 C 1.323167 2.200120 1.340179 7.188395 14.596596 13 C 3.609618 2.432534 1.452940 4.917624 12.381938 14 C 4.478350 2.869644 2.437465 3.778631 11.382374 15 C 4.910966 3.726995 3.281246 3.577892 10.926554 16 C 5.526695 4.201878 4.193122 3.978215 11.036156 17 C 6.100640 5.144124 5.121238 4.764452 11.226539 18 C 6.362669 5.813252 5.490798 5.029016 11.068833 19 C 5.631268 5.336064 4.736708 4.990884 11.295121 20 C 4.745818 4.253244 3.528897 4.469124 11.370679 21 C 5.770391 4.327599 3.756789 2.409107 9.955504 22 C 7.078235 5.392280 5.045499 1.301669 8.877460 23 C 9.190058 7.256637 7.183272 2.307292 7.767109 24 C 9.293231 7.566120 7.257007 1.377055 6.865374 25 C 10.618419 8.979259 8.586954 2.459699 5.389593 26 C 11.799284 10.040439 9.745721 3.737191 4.831676 27 C 13.031527 11.342204 10.983330 4.876923 3.509229 28 C 13.201559 11.689191 11.194520 5.074810 2.595169 29 C 12.166215 10.800931 10.209804 4.230107 3.509801 30 C 10.840767 9.427496 8.869340 2.846610 4.832445 31 C 14.558933 13.095020 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146887 33 H 2.151106 3.228110 2.128626 7.335947 14.520219 34 H 5.849467 4.196332 4.458590 4.074378 11.136478 35 H 7.391636 6.893292 6.574809 5.479058 10.800975 36 H 6.017837 4.873645 4.030567 2.576298 9.735618 37 H 10.051807 8.035423 8.076328 3.350236 7.729769 38 H 11.846154 9.956013 9.789015 4.091130 5.632954 39 H 13.942805 12.180179 11.882102 5.839034 3.491947 40 H 12.479168 11.273897 10.588503 4.862950 3.493083 41 H 10.062332 8.801785 8.150158 2.480961 5.648330 42 H 3.934214 3.308021 2.069235 4.966930 12.171469 43 H 4.155962 2.792339 2.085205 5.149543 12.512091 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612654 1.517839 0.000000 15 C 4.645639 4.114303 2.695745 1.577389 0.000000 16 C 5.022729 5.027738 3.891037 2.589656 1.476470 17 C 5.728343 5.713252 4.984772 3.826577 2.448481 18 C 6.292915 5.846751 5.306314 4.376083 2.812364 19 C 5.791593 4.944926 4.520748 3.905634 2.442102 20 C 4.865336 3.896873 3.187936 2.689687 1.467322 21 C 5.470358 4.785868 2.599133 1.467167 1.586473 22 C 6.606362 6.171983 3.887748 2.619463 2.679733 23 C 8.505350 8.404684 6.089232 4.792605 4.887779 24 C 8.791701 8.375985 6.050791 4.834704 4.713025 25 C 10.189127 9.646968 7.336459 6.189840 5.937989 26 C 11.279897 10.865244 8.500221 7.333213 7.179257 27 C 12.569534 12.058004 9.711220 8.584657 8.344790 28 C 12.872746 12.166299 9.906937 8.852477 8.463094 29 C 11.938170 11.099419 8.935714 7.939739 7.447832 30 C 10.575018 9.796139 7.606984 6.570266 6.118732 31 C 14.267807 13.502746 11.269002 10.247556 9.817092 32 H 1.080241 3.137409 4.463141 4.870756 5.412250 33 H 3.151316 1.079551 2.875801 4.062004 4.425168 34 H 5.110745 5.455509 4.160092 2.758282 2.217626 35 H 7.344677 6.893859 6.352799 5.386286 3.812876 36 H 5.942256 4.881173 2.756778 2.175343 2.211878 37 H 9.280254 9.329168 7.031024 5.733449 5.866067 38 H 11.216780 10.978727 8.584427 7.387145 7.378661 39 H 13.423797 12.994112 10.615889 9.476088 9.294653 40 H 12.359270 11.379013 9.330766 8.420097 7.826558 41 H 9.895974 8.990340 6.913066 5.949656 5.389088 42 H 4.146585 2.666704 1.086070 2.177752 2.915635 43 H 3.904366 3.175886 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741354 4.074382 3.659011 2.644538 22 C 3.098135 4.146484 4.665082 4.599600 3.857581 23 C 4.748972 5.607972 6.340018 6.639633 6.124036 24 C 4.809400 5.543640 5.970786 6.148830 5.719936 25 C 6.040922 6.588721 6.823556 7.025077 6.759296 26 C 7.158619 7.707394 8.051511 8.348664 8.088129 27 C 8.344270 8.780544 8.990151 9.289450 9.131960 28 C 8.571413 8.888126 8.870737 9.091455 9.043094 29 C 7.672982 7.947831 7.781663 7.900403 7.884189 30 C 6.366483 6.747140 6.681480 6.777198 6.654638 31 C 9.926304 10.165988 10.063039 10.287629 10.314564 32 H 5.547567 6.175066 6.865736 6.523156 5.705491 33 H 5.512919 6.113382 6.001594 4.919207 3.920738 34 H 1.082050 2.112245 3.396710 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395216 4.393315 3.715562 2.709082 37 H 5.579846 6.384206 7.203226 7.608191 7.135640 38 H 7.262640 7.902402 8.425963 8.776092 8.434432 39 H 9.230053 9.676640 9.957070 10.306627 10.140543 40 H 8.130068 8.300101 7.946980 7.990535 8.072023 41 H 5.773658 6.113704 5.893163 5.864586 5.763497 42 H 4.309151 5.251118 5.278717 4.281637 2.975032 43 H 4.676244 5.872684 6.294016 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295444 7.319363 9.048542 9.453891 10.879167 33 H 5.003010 6.456212 8.792538 8.603232 9.779518 34 H 2.953477 3.063029 4.299725 4.663293 5.987354 35 H 4.923420 5.325355 6.754665 6.300168 6.963835 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840318 2.737433 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758853 4.154233 6.485942 6.219239 7.373019 43 H 3.082917 4.120040 6.095586 6.159889 7.451866 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227968 13.598337 12.712985 11.340643 33 H 11.050878 12.175496 12.169776 11.034499 9.786391 34 H 6.960538 8.219199 8.620559 7.867094 6.541909 35 H 8.145436 8.963267 8.751274 7.671510 6.704284 36 H 6.255148 7.325409 7.327909 6.258899 4.971224 37 H 2.922554 4.252530 5.282346 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736075 9.783908 8.717539 7.449435 43 H 8.518506 9.747293 10.032389 9.151081 7.833134 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458530 4.166984 0.000000 34 H 10.006963 5.504090 6.080877 0.000000 35 H 9.853136 7.879702 6.995911 4.191209 0.000000 36 H 8.646046 6.865142 4.864155 3.963007 5.178562 37 H 6.621965 9.745316 9.770885 5.004837 7.558337 38 H 4.582937 11.781741 11.257358 6.905168 8.589678 39 H 2.675690 14.045566 13.147774 9.024558 9.917510 40 H 2.676309 13.174795 11.220717 8.448202 7.758624 41 H 4.595884 10.705689 8.914608 6.104861 5.946234 42 H 11.092774 5.195701 2.573314 4.785296 6.272449 43 H 11.397374 4.810911 3.530615 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279709 0.000000 39 H 8.314145 4.705902 2.453791 0.000000 40 H 6.590738 6.321169 4.956572 4.303199 0.000000 41 H 4.194840 4.776305 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824402 10.690178 8.997796 43 H 3.227707 6.971436 8.519136 10.597566 9.609827 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235677 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799340010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457858054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2470 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3212. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1767 1274. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001321 -0.000000375 -0.000000118 2 9 -0.000000218 -0.000001625 0.000000086 3 9 -0.000001219 0.000001113 -0.000000015 4 8 0.000001137 0.000000580 -0.000000166 5 1 0.000001170 0.000000837 -0.000000051 6 7 0.000000229 0.000002038 -0.000000133 7 7 0.000000622 0.000001614 -0.000000028 8 7 0.000000263 0.000001694 -0.000000171 9 7 -0.000000013 -0.000000105 0.000000085 10 7 -0.000000990 -0.000001953 0.000000049 11 6 0.000000663 0.000001589 0.000000061 12 6 -0.000000157 0.000002010 0.000000055 13 6 0.000000196 0.000001731 -0.000000070 14 6 0.000000210 0.000000879 -0.000000077 15 6 -0.000000014 0.000000174 0.000000038 16 6 -0.000000088 -0.000000415 -0.000000077 17 6 -0.000000537 -0.000001191 0.000000016 18 6 -0.000001190 -0.000000550 0.000000180 19 6 -0.000001630 -0.000000314 0.000000187 20 6 -0.000001003 0.000000537 0.000000078 21 6 0.000000038 0.000000622 0.000000006 22 6 0.000000393 0.000000075 -0.000000028 23 6 0.000001251 -0.000000676 -0.000000104 24 6 0.000000496 -0.000000575 -0.000000046 25 6 0.000000185 -0.000000870 -0.000000018 26 6 0.000000737 -0.000001233 -0.000000116 27 6 0.000000361 -0.000001637 0.000000006 28 6 -0.000000406 -0.000001468 -0.000000053 29 6 -0.000000883 -0.000000967 -0.000000029 30 6 -0.000000619 -0.000000885 0.000000013 31 6 -0.000000797 -0.000001652 0.000000354 32 1 0.000001018 0.000001460 -0.000000105 33 1 -0.000000669 0.000002326 0.000000050 34 1 0.000000609 -0.000000645 -0.000000086 35 1 -0.000001617 -0.000001384 0.000000250 36 1 -0.000000407 0.000000902 0.000000066 37 1 0.000001659 -0.000001037 -0.000000161 38 1 0.000001291 -0.000001263 -0.000000075 39 1 0.000000742 -0.000001778 -0.000000015 40 1 -0.000001535 -0.000001013 0.000000145 41 1 -0.000000979 -0.000000529 0.000000085 42 1 -0.000000303 0.000001911 0.000000028 43 1 0.000000680 0.000002048 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000107 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 96 DE= 2.77D-11 DEPred=-3.08D-11 R=-9.01D-01 Trust test=-9.01D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00165 0.00280 0.00733 0.01078 Eigenvalues --- 0.01207 0.01414 0.01537 0.01561 0.01810 Eigenvalues --- 0.01863 0.01908 0.01928 0.02053 0.02087 Eigenvalues --- 0.02100 0.02108 0.02151 0.02160 0.02192 Eigenvalues --- 0.02207 0.02212 0.02224 0.02279 0.02371 Eigenvalues --- 0.02446 0.02515 0.02557 0.02600 0.02695 Eigenvalues --- 0.02736 0.03523 0.04356 0.05372 0.05634 Eigenvalues --- 0.05809 0.06013 0.06627 0.06813 0.07433 Eigenvalues --- 0.07652 0.08328 0.09068 0.10100 0.12303 Eigenvalues --- 0.13031 0.14299 0.15654 0.15853 0.15952 Eigenvalues --- 0.15979 0.16002 0.16007 0.16034 0.16090 Eigenvalues --- 0.16494 0.17635 0.18261 0.19379 0.21176 Eigenvalues --- 0.21955 0.22191 0.22812 0.22988 0.23867 Eigenvalues --- 0.24076 0.24196 0.24349 0.24867 0.24984 Eigenvalues --- 0.25003 0.25081 0.25988 0.26752 0.27381 Eigenvalues --- 0.28780 0.29597 0.30408 0.31066 0.31992 Eigenvalues --- 0.32238 0.33189 0.34358 0.34802 0.34993 Eigenvalues --- 0.35039 0.35214 0.35214 0.35329 0.35423 Eigenvalues --- 0.35437 0.35481 0.35575 0.35735 0.35774 Eigenvalues --- 0.35984 0.36047 0.36368 0.40212 0.40679 Eigenvalues --- 0.42111 0.42558 0.43823 0.45822 0.46288 Eigenvalues --- 0.46652 0.47838 0.48398 0.48801 0.49815 Eigenvalues --- 0.50148 0.51143 0.51466 0.52373 0.53634 Eigenvalues --- 0.54576 0.56795 0.57509 0.58073 0.61087 Eigenvalues --- 0.64695 0.67247 1.28357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.00804244D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42219 0.57781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 -0.00000 -0.00000 -0.00001 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 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1.86625 A3 1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 -0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 -0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 -0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 -0.00000 -0.00000 -0.00000 1.89025 A17 1.90538 -0.00000 -0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 -0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.780965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727212 5.241090 7.313612 2 9 0 -1.081372 8.017136 3.886916 3 9 0 3.942432 9.708326 4.066116 4 8 0 3.113870 5.632731 4.849607 5 1 0 3.282124 5.418401 3.910315 6 7 0 5.206280 7.486933 0.927401 7 7 0 4.349409 6.049183 2.434143 8 7 0 4.957292 7.084207 3.061989 9 7 0 2.067184 7.504674 8.473887 10 7 0 -0.540578 9.411107 15.373821 11 6 0 4.522835 6.339688 1.157282 12 6 0 5.457116 7.928628 2.149186 13 6 0 4.960863 7.154029 4.513246 14 6 0 3.562650 6.916483 5.053994 15 6 0 2.450270 8.030522 4.955642 16 6 0 1.092418 7.559612 4.617337 17 6 0 0.153102 8.435550 4.211308 18 6 0 0.395670 9.854129 4.353593 19 6 0 1.685380 10.264648 4.333174 20 6 0 2.693460 9.394603 4.472757 21 6 0 3.119540 7.537869 6.307036 22 6 0 2.338259 6.871698 7.369259 23 6 0 1.066923 5.465431 8.879548 24 6 0 1.346006 6.720203 9.346118 25 6 0 0.942467 7.281831 10.650001 26 6 0 0.409300 6.470510 11.659562 27 6 0 0.024133 7.012985 12.874861 28 6 0 0.174531 8.386491 13.099247 29 6 0 0.712714 9.206915 12.101777 30 6 0 1.092271 8.653150 10.889199 31 6 0 -0.220862 8.953117 14.357197 32 1 0 4.143353 5.700723 0.373293 33 1 0 5.982941 8.833402 2.414370 34 1 0 0.856106 6.508068 4.713479 35 1 0 -0.443192 10.491870 4.627556 36 1 0 3.765440 8.310125 6.711933 37 1 0 0.508863 4.673439 9.356968 38 1 0 0.301160 5.402507 11.506940 39 1 0 -0.386383 6.377577 13.651144 40 1 0 0.829851 10.270148 12.277759 41 1 0 1.509414 9.282302 10.112207 42 1 0 5.360746 8.120050 4.807264 43 1 0 5.603797 6.363907 4.908954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228462 0.000000 3 F 5.950599 5.303851 0.000000 4 O 2.854387 4.920592 4.232121 0.000000 5 H 3.745881 5.078787 4.343241 0.978016 0.000000 6 N 7.611270 6.969535 4.047645 4.816632 4.108404 7 N 5.598049 5.956238 4.027194 2.744896 1.927710 8 N 5.648611 6.165739 2.987343 2.949672 2.510131 9 N 2.566248 5.587157 5.272674 4.211310 5.162829 10 N 9.354083 11.583807 12.167576 11.763936 12.726614 11 C 6.850024 6.455375 4.488419 4.014752 3.157107 12 C 6.914213 6.766045 3.022617 4.249025 3.759442 13 C 4.685924 6.135621 2.785958 2.416375 2.488794 14 C 3.358816 4.913293 2.985721 1.375208 1.905504 15 C 3.723408 3.689831 2.415125 2.490183 2.933916 16 C 3.612257 2.338420 3.611564 2.802336 3.143163 17 C 4.722996 1.343215 4.000007 4.126666 4.357128 18 C 5.640465 2.402911 3.561379 5.045280 5.310725 19 C 5.841310 3.592405 2.339892 4.874623 5.120011 20 C 5.124037 4.060786 1.350448 3.804004 4.058701 21 C 2.868269 4.871791 3.226416 2.398684 3.203569 22 C 1.742228 5.013245 4.640106 2.912947 3.868753 23 C 1.714196 6.004394 7.031347 4.523097 5.440828 24 C 2.542474 6.113680 6.599147 4.952429 5.915336 25 C 3.988977 7.097599 7.631200 6.409297 7.373583 26 C 4.704853 8.064006 8.979248 7.375097 8.331319 27 C 6.080096 9.111180 10.010590 8.709551 9.670588 28 C 6.765939 9.304878 9.876325 9.180385 10.144120 29 C 6.299484 8.492247 8.674926 8.434116 9.383750 30 C 4.982984 7.359430 7.469356 7.048863 7.997742 31 C 8.196720 10.547194 11.126981 10.608471 11.571623 32 H 7.363222 6.708880 5.453274 4.593675 3.651294 33 H 7.417447 7.262176 2.767208 4.940268 4.603748 34 H 3.020720 2.591200 4.492898 2.425334 2.778130 35 H 6.284603 2.660851 4.490306 6.026046 6.335022 36 H 3.733011 5.617664 2.997773 3.325845 4.055210 37 H 2.445793 6.605348 8.070477 5.293638 6.157270 38 H 4.432118 8.173888 9.336209 7.230796 8.160582 39 H 6.776665 9.925286 11.032012 9.501243 10.452833 40 H 7.123161 8.895790 8.799709 9.049852 9.978337 41 H 4.920464 6.860544 6.531179 6.602167 7.519023 42 H 5.269987 6.508342 2.254671 3.352164 3.524783 43 H 4.697980 6.961983 3.828270 2.595742 2.698412 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173353 6.618573 6.149647 0.000000 10 N 15.666138 14.235510 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188409 14.596610 13 C 3.609618 2.432536 1.452941 4.917622 12.381935 14 C 4.478360 2.869637 2.437467 3.778631 11.382374 15 C 4.910988 3.726981 3.281249 3.577893 10.926556 16 C 5.526732 4.201871 4.193134 3.978211 11.036152 17 C 6.100699 5.144128 5.121260 4.764433 11.226513 18 C 6.362734 5.813257 5.490821 5.028988 11.068796 19 C 5.631317 5.336058 4.736721 4.990866 11.295101 20 C 4.745843 4.253229 3.528900 4.469127 11.370684 21 C 5.770403 4.327593 3.756790 2.409108 9.955504 22 C 7.078248 5.392275 5.045500 1.301669 8.877460 23 C 9.190071 7.256633 7.183273 2.307292 7.767109 24 C 9.293245 7.566115 7.257009 1.377055 6.865374 25 C 10.618433 8.979253 8.586956 2.459699 5.389593 26 C 11.799298 10.040435 9.745723 3.737191 4.831676 27 C 13.031541 11.342200 10.983332 4.876923 3.509229 28 C 13.201574 11.689185 11.194521 5.074810 2.595169 29 C 12.166230 10.800924 10.209805 4.230107 3.509801 30 C 10.840782 9.427490 8.869340 2.846610 4.832445 31 C 14.558949 13.095015 12.565342 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554785 16.146888 33 H 2.151106 3.228110 2.128626 7.335968 14.520242 34 H 5.849494 4.196321 4.458597 4.074383 11.136482 35 H 7.391707 6.893298 6.574831 5.479014 10.800914 36 H 6.017847 4.873640 4.030568 2.576297 9.735618 37 H 10.051820 8.035419 8.076329 3.350237 7.729770 38 H 11.846167 9.956010 9.789018 4.091131 5.632954 39 H 13.942819 12.180175 11.882104 5.839035 3.491947 40 H 12.479184 11.273890 10.588504 4.862950 3.493083 41 H 10.062348 8.801778 8.150158 2.480960 5.648330 42 H 3.934213 3.308020 2.069235 4.966927 12.171466 43 H 4.155956 2.792351 2.085205 5.149537 12.512082 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481023 2.536740 0.000000 14 C 4.054505 3.612665 1.517839 0.000000 15 C 4.645641 4.114328 2.695743 1.577385 0.000000 16 C 5.022743 5.027776 3.891040 2.589658 1.476472 17 C 5.728375 5.713307 4.984780 3.826578 2.448482 18 C 6.292948 5.846812 5.306319 4.376082 2.812364 19 C 5.791611 4.944976 4.520748 3.905629 2.442098 20 C 4.865336 3.896904 3.187935 2.689686 1.467323 21 C 5.470360 4.785882 2.599131 1.467168 1.586473 22 C 6.606366 6.171996 3.887746 2.619464 2.679733 23 C 8.505354 8.404696 6.089230 4.792606 4.887779 24 C 8.791705 8.375998 6.050789 4.834704 4.713027 25 C 10.189131 9.646982 7.336457 6.189841 5.937991 26 C 11.279901 10.865257 8.500221 7.333215 7.179258 27 C 12.569538 12.058018 9.711219 8.584659 8.344792 28 C 12.872750 12.166313 9.906934 8.852478 8.463097 29 C 11.938174 11.099434 8.935710 7.939739 7.447835 30 C 10.575022 9.796154 7.606980 6.570267 6.118736 31 C 14.267811 13.502760 11.268999 10.247557 9.817095 32 H 1.080241 3.137408 4.463142 4.870755 5.412247 33 H 3.151316 1.079551 2.875799 4.062020 4.425206 34 H 5.110752 5.455537 4.160094 2.758284 2.217627 35 H 7.344715 6.893922 6.352799 5.386280 3.812873 36 H 5.942257 4.881185 2.756776 2.175345 2.211879 37 H 9.280259 9.329179 7.031022 5.733449 5.866067 38 H 11.216785 10.978739 8.584428 7.387147 7.378661 39 H 13.423801 12.994124 10.615888 9.476089 9.294654 40 H 12.359274 11.379028 9.330761 8.420097 7.826562 41 H 9.895978 8.990356 6.913061 5.949656 5.389094 42 H 4.146584 2.666704 1.086070 2.177751 2.915630 43 H 3.904371 3.175875 1.092813 2.119589 3.567144 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783806 2.389211 1.353623 0.000000 20 C 2.439555 2.727922 2.346317 1.338912 0.000000 21 C 2.639087 3.741346 4.074367 3.658999 2.644538 22 C 3.098132 4.146469 4.665061 4.599584 3.857582 23 C 4.748967 5.607954 6.339994 6.639616 6.124037 24 C 4.809396 5.543620 5.970757 6.148811 5.719938 25 C 6.040917 6.588698 6.823522 7.025057 6.759299 26 C 7.158612 7.707368 8.051475 8.348643 8.088131 27 C 8.344263 8.780517 8.990113 9.289428 9.131963 28 C 8.571408 8.888101 8.870700 9.091434 9.043098 29 C 7.672980 7.947810 7.781630 7.900385 7.884195 30 C 6.366481 6.747120 6.681448 6.777180 6.654644 31 C 9.926300 10.165962 10.063002 10.287609 10.314568 32 H 5.547575 6.175091 6.865764 6.523167 5.705485 33 H 5.512968 6.113452 6.001673 4.919279 3.920790 34 H 1.082050 2.112245 3.396711 3.865776 3.430146 35 H 3.310036 2.181119 1.088787 2.160813 3.326641 36 H 3.477880 4.395207 4.393298 3.715549 2.709085 37 H 5.579841 6.384188 7.203202 7.608174 7.135640 38 H 7.262631 7.902374 8.425926 8.776070 8.434432 39 H 9.230045 9.676611 9.957031 10.306604 10.140545 40 H 8.130068 8.300083 7.946948 7.990519 8.072030 41 H 5.773660 6.113689 5.893136 5.864571 5.763504 42 H 4.309151 5.251120 5.278715 4.281633 2.975029 43 H 4.676247 5.872690 6.294018 5.558893 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620195 5.705426 4.229637 32 H 6.295444 7.319364 9.048545 9.453893 10.879169 33 H 5.003031 6.456231 8.792554 8.603251 9.779539 34 H 2.953481 3.063033 4.299729 4.663298 5.987358 35 H 4.923397 5.325322 6.754626 6.300121 6.963781 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840319 2.737432 2.738097 2.162748 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035313 2.679169 2.147681 42 H 2.758850 4.154230 6.485940 6.219237 7.373017 43 H 3.082913 4.120035 6.095581 6.159883 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912834 13.227971 13.598339 12.712986 11.340645 33 H 11.050897 12.175516 12.169797 11.034522 9.786413 34 H 6.960540 8.219201 8.620564 7.867101 6.541916 35 H 8.145379 8.963206 8.751214 7.671454 6.704231 36 H 6.255149 7.325410 7.327908 6.258897 4.971222 37 H 2.922553 4.252529 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736074 9.783905 8.717534 7.449430 43 H 8.518502 9.747288 10.032382 9.151071 7.833124 31 32 33 34 35 31 C 0.000000 32 H 15.005799 0.000000 33 H 13.458552 4.166984 0.000000 34 H 10.006968 5.504091 6.080914 0.000000 35 H 9.853075 7.879736 6.995992 4.191210 0.000000 36 H 8.646045 6.865141 4.864173 3.963010 5.178535 37 H 6.621966 9.745319 9.770900 5.004840 7.558299 38 H 4.582937 11.781743 11.257376 6.905167 8.589621 39 H 2.675690 14.045568 13.147793 9.024558 9.917448 40 H 2.676309 13.174796 11.220741 8.448210 7.758570 41 H 4.595884 10.705690 8.914632 6.104871 5.946186 42 H 11.092771 5.195699 2.573314 4.785296 6.272442 43 H 11.397366 4.810918 3.530596 4.753899 7.327028 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591477 2.279706 0.000000 39 H 8.314146 4.705900 2.453791 0.000000 40 H 6.590735 6.321171 4.956572 4.303199 0.000000 41 H 4.194836 4.776307 4.296273 4.955355 2.475330 42 H 2.491765 7.491308 8.824404 10.690179 8.997790 43 H 3.227701 6.971432 8.519135 10.597562 9.609816 41 42 43 41 H 0.000000 42 H 6.657779 0.000000 43 H 7.235665 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797035810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455553949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000009 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1867 1798. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2703 1723. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001253 -0.000000285 -0.000000183 2 9 -0.000000214 -0.000001661 0.000000036 3 9 -0.000001225 0.000001148 0.000000152 4 8 0.000001076 0.000000652 -0.000000111 5 1 0.000001236 0.000000767 -0.000000121 6 7 -0.000000010 0.000002067 -0.000000038 7 7 0.000000993 0.000001426 -0.000000088 8 7 0.000000281 0.000001784 0.000000036 9 7 0.000000028 -0.000000148 -0.000000021 10 7 -0.000001000 -0.000001946 0.000000098 11 6 0.000000624 0.000001614 -0.000000039 12 6 -0.000000285 0.000002048 -0.000000004 13 6 0.000000265 0.000001688 -0.000000146 14 6 0.000000325 0.000000804 -0.000000050 15 6 -0.000000294 0.000000395 -0.000000152 16 6 0.000000033 -0.000000473 0.000000084 17 6 -0.000000581 -0.000000960 0.000000076 18 6 -0.000001359 -0.000001056 0.000000090 19 6 -0.000001328 0.000000084 0.000000067 20 6 -0.000001030 0.000000326 0.000000212 21 6 0.000000083 0.000000497 0.000000107 22 6 0.000000410 0.000000065 0.000000029 23 6 0.000001278 -0.000000714 -0.000000149 24 6 0.000000490 -0.000000523 -0.000000035 25 6 0.000000178 -0.000000843 -0.000000016 26 6 0.000000673 -0.000001214 -0.000000081 27 6 0.000000342 -0.000001435 0.000000018 28 6 -0.000000435 -0.000001466 0.000000035 29 6 -0.000000902 -0.000001095 0.000000113 30 6 -0.000000587 -0.000000865 0.000000038 31 6 -0.000000705 -0.000001737 0.000000112 32 1 0.000001033 0.000001443 -0.000000124 33 1 -0.000000734 0.000002408 0.000000057 34 1 0.000000594 -0.000000616 -0.000000043 35 1 -0.000001651 -0.000001309 0.000000134 36 1 -0.000000405 0.000000920 0.000000018 37 1 0.000001638 -0.000001055 -0.000000139 38 1 0.000001259 -0.000001296 -0.000000107 39 1 0.000000714 -0.000001771 -0.000000048 40 1 -0.000001486 -0.000001027 0.000000149 41 1 -0.000000932 -0.000000536 0.000000074 42 1 -0.000000324 0.000001892 0.000000016 43 1 0.000000683 0.000002006 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000044 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 97 DE= -6.14D-11 DEPred=-4.78D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00167 0.00293 0.00916 0.01034 Eigenvalues --- 0.01142 0.01468 0.01534 0.01596 0.01809 Eigenvalues --- 0.01866 0.01908 0.02000 0.02059 0.02089 Eigenvalues --- 0.02104 0.02150 0.02152 0.02168 0.02197 Eigenvalues --- 0.02207 0.02212 0.02223 0.02276 0.02381 Eigenvalues --- 0.02444 0.02484 0.02562 0.02580 0.02714 Eigenvalues --- 0.02774 0.03549 0.04383 0.05403 0.05576 Eigenvalues --- 0.05859 0.06040 0.06649 0.07041 0.07579 Eigenvalues --- 0.07795 0.08262 0.08933 0.09990 0.12193 Eigenvalues --- 0.12944 0.14156 0.15611 0.15863 0.15965 Eigenvalues --- 0.15998 0.16003 0.16008 0.16041 0.16093 Eigenvalues --- 0.16543 0.17723 0.18253 0.19190 0.21201 Eigenvalues --- 0.21918 0.22186 0.22816 0.22965 0.23878 Eigenvalues --- 0.24086 0.24257 0.24462 0.24753 0.24981 Eigenvalues --- 0.25002 0.25110 0.25997 0.26848 0.27240 Eigenvalues --- 0.28296 0.29717 0.30445 0.30573 0.31555 Eigenvalues --- 0.32369 0.33200 0.34398 0.34744 0.34988 Eigenvalues --- 0.35062 0.35210 0.35214 0.35330 0.35419 Eigenvalues --- 0.35434 0.35475 0.35571 0.35717 0.35773 Eigenvalues --- 0.35979 0.36051 0.36163 0.40335 0.40554 Eigenvalues --- 0.42140 0.42553 0.43735 0.45823 0.46448 Eigenvalues --- 0.46663 0.47859 0.48586 0.48837 0.49860 Eigenvalues --- 0.50393 0.50794 0.51581 0.52428 0.53618 Eigenvalues --- 0.54450 0.56819 0.57461 0.58094 0.60874 Eigenvalues --- 0.64568 0.66605 1.28340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.59563714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96478 0.03522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.156536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727228 5.241079 7.313621 2 9 0 -1.081350 8.017164 3.886910 3 9 0 3.942470 9.708326 4.066171 4 8 0 3.113862 5.632728 4.849604 5 1 0 3.282120 5.418396 3.910313 6 7 0 5.206223 7.486950 0.927395 7 7 0 4.349407 6.049168 2.434138 8 7 0 4.957281 7.084198 3.061983 9 7 0 2.067193 7.504667 8.473891 10 7 0 -0.540613 9.411113 15.373805 11 6 0 4.522803 6.339690 1.157276 12 6 0 5.457072 7.928638 2.149180 13 6 0 4.960867 7.154009 4.513241 14 6 0 3.562656 6.916473 5.053998 15 6 0 2.450284 8.030527 4.955657 16 6 0 1.092431 7.559627 4.617351 17 6 0 0.153125 8.435570 4.211306 18 6 0 0.395703 9.854147 4.353580 19 6 0 1.685417 10.264663 4.333176 20 6 0 2.693486 9.394607 4.472780 21 6 0 3.119558 7.537857 6.307044 22 6 0 2.338273 6.871688 7.369266 23 6 0 1.066936 5.465423 8.879556 24 6 0 1.346014 6.720197 9.346122 25 6 0 0.942468 7.281828 10.650002 26 6 0 0.409335 6.470502 11.659576 27 6 0 0.024159 7.012979 12.874871 28 6 0 0.174514 8.386493 13.099239 29 6 0 0.712665 9.206922 12.101756 30 6 0 1.092231 8.653154 10.889182 31 6 0 -0.220888 8.953122 14.357185 32 1 0 4.143321 5.700725 0.373287 33 1 0 5.982883 8.833420 2.414362 34 1 0 0.856107 6.508086 4.713503 35 1 0 -0.443159 10.491897 4.627520 36 1 0 3.765466 8.310105 6.711941 37 1 0 0.508874 4.673432 9.356976 38 1 0 0.301230 5.402493 11.506967 39 1 0 -0.386331 6.377568 13.651165 40 1 0 0.829770 10.270160 12.277724 41 1 0 1.509349 9.282310 10.112180 42 1 0 5.360765 8.120022 4.807263 43 1 0 5.603795 6.363875 4.908935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228490 0.000000 3 F 5.950590 5.303861 0.000000 4 O 2.854387 4.920581 4.232122 0.000000 5 H 3.745883 5.078781 4.343253 0.978016 0.000000 6 N 7.611257 6.969464 4.047653 4.816621 4.108393 7 N 5.598052 5.956230 4.027227 2.744899 1.927710 8 N 5.648607 6.165712 2.987353 2.949669 2.510124 9 N 2.566248 5.587162 5.272644 4.211310 5.162830 10 N 9.354082 11.583793 12.167537 11.763936 12.726615 11 C 6.850020 6.455335 4.488448 4.014747 3.157101 12 C 6.914200 6.765982 3.022608 4.249015 3.759431 13 C 4.685920 6.135611 2.785954 2.416374 2.488788 14 C 3.358814 4.913289 2.985717 1.375207 1.905505 15 C 3.723415 3.689829 2.415122 2.490185 2.933926 16 C 3.612271 2.338420 3.611569 2.802332 3.143169 17 C 4.723022 1.343215 4.000013 4.126658 4.357126 18 C 5.640496 2.402910 3.561380 5.045275 5.310722 19 C 5.841335 3.592410 2.339891 4.874625 5.120017 20 C 5.124044 4.060786 1.350449 3.804004 4.058708 21 C 2.868269 4.871798 3.226396 2.398683 3.203570 22 C 1.742228 5.013257 4.640086 2.912947 3.868755 23 C 1.714196 6.004417 7.031330 4.523097 5.440830 24 C 2.542474 6.113692 6.599120 4.952429 5.915337 25 C 3.988977 7.097603 7.631168 6.409297 7.373585 26 C 4.704853 8.064034 8.979218 7.375097 8.331320 27 C 6.080096 9.111201 10.010557 8.709550 9.670589 28 C 6.765938 9.304871 9.876288 9.180385 10.144120 29 C 6.299482 8.492215 8.674888 8.434116 9.383750 30 C 4.982982 7.359400 7.469320 7.048863 7.997743 31 C 8.196719 10.547183 11.126943 10.608471 11.571624 32 H 7.363220 6.708846 5.453310 4.593671 3.651291 33 H 7.417429 7.262098 2.767168 4.940255 4.603735 34 H 3.020724 2.591199 4.492906 2.425331 2.778142 35 H 6.284649 2.660845 4.490306 6.026047 6.335022 36 H 3.733008 5.617673 2.997741 3.325844 4.055209 37 H 2.445794 6.605375 8.070461 5.293638 6.157272 38 H 4.432119 8.173941 9.336181 7.230795 8.160583 39 H 6.776666 9.925321 11.031980 9.501243 10.452834 40 H 7.123160 8.895737 8.799669 9.049852 9.978337 41 H 4.920462 6.860489 6.531140 6.602168 7.519023 42 H 5.269983 6.508339 2.254659 3.352163 3.524778 43 H 4.697974 6.961973 3.828263 2.595740 2.698398 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173337 6.618579 6.149647 0.000000 10 N 15.666120 14.235517 13.682922 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805130 15.400699 12 C 1.323167 2.200120 1.340179 7.188394 14.596598 13 C 3.609618 2.432534 1.452940 4.917628 12.381949 14 C 4.478349 2.869644 2.437465 3.778631 11.382375 15 C 4.910965 3.726997 3.281246 3.577885 10.926541 16 C 5.526694 4.201880 4.193122 3.978201 11.036129 17 C 6.100636 5.144125 5.121237 4.764438 11.226502 18 C 6.362662 5.813251 5.490795 5.029006 11.068800 19 C 5.631261 5.336064 4.736706 4.990877 11.295099 20 C 4.745815 4.253245 3.528896 4.469117 11.370665 21 C 5.770389 4.327600 3.756788 2.409108 9.955506 22 C 7.078234 5.392280 5.045499 1.301669 8.877461 23 C 9.190057 7.256637 7.183271 2.307292 7.767108 24 C 9.293229 7.566120 7.257007 1.377055 6.865373 25 C 10.618416 8.979259 8.586956 2.459699 5.389592 26 C 11.799281 10.040438 9.745720 3.737189 4.831676 27 C 13.031524 11.342204 10.983330 4.876922 3.509229 28 C 13.201556 11.689191 11.194523 5.074810 2.595169 29 C 12.166212 10.800932 10.209810 4.230109 3.509801 30 C 10.840765 9.427497 8.869345 2.846613 4.832445 31 C 14.558931 13.095021 12.565345 6.476610 1.159956 32 H 2.151139 2.100236 3.131392 8.554782 16.146881 33 H 2.151106 3.228110 2.128627 7.335946 14.520224 34 H 5.849470 4.196337 4.458593 4.074362 11.136447 35 H 7.391627 6.893290 6.574806 5.479050 10.800937 36 H 6.017835 4.873645 4.030566 2.576302 9.735627 37 H 10.051806 8.035423 8.076327 3.350236 7.729766 38 H 11.846150 9.956011 9.789009 4.091126 5.632954 39 H 13.942802 12.180179 11.882100 5.839032 3.491946 40 H 12.479166 11.273899 10.588513 4.862954 3.493083 41 H 10.062330 8.801787 8.150166 2.480966 5.648330 42 H 3.934214 3.308021 2.069235 4.966934 12.171482 43 H 4.155963 2.792338 2.085204 5.149551 12.512111 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612653 1.517840 0.000000 15 C 4.645639 4.114301 2.695746 1.577390 0.000000 16 C 5.022731 5.027736 3.891037 2.589656 1.476470 17 C 5.728342 5.713248 4.984772 3.826576 2.448480 18 C 6.292911 5.846744 5.306313 4.376083 2.812363 19 C 5.791590 4.944920 4.520748 3.905635 2.442103 20 C 4.865335 3.896869 3.187936 2.689688 1.467321 21 C 5.470357 4.785866 2.599133 1.467167 1.586473 22 C 6.606362 6.171981 3.887748 2.619463 2.679732 23 C 8.505349 8.404682 6.089231 4.792604 4.887780 24 C 8.791699 8.375984 6.050793 4.834703 4.713020 25 C 10.189124 9.646967 7.336464 6.189840 5.937981 26 C 11.279895 10.865241 8.500220 7.333211 7.179254 27 C 12.569532 12.058002 9.711222 8.584656 8.344785 28 C 12.872743 12.166300 9.906945 8.852478 8.463083 29 C 11.938166 11.099423 8.935728 7.939742 7.447816 30 C 10.575015 9.796142 7.606998 6.570269 6.118717 31 C 14.267804 13.502747 11.269012 10.247557 9.817080 32 H 1.080241 3.137409 4.463141 4.870756 5.412251 33 H 3.151316 1.079551 2.875801 4.062003 4.425164 34 H 5.110750 5.455510 4.160093 2.758282 2.217626 35 H 7.344672 6.893852 6.352799 5.386288 3.812877 36 H 5.942255 4.881172 2.756778 2.175343 2.211878 37 H 9.280254 9.329166 7.031022 5.733448 5.866068 38 H 11.216779 10.978720 8.584418 7.387140 7.378662 39 H 13.423796 12.994108 10.615887 9.476086 9.294650 40 H 12.359266 11.379019 9.330786 8.420102 7.826538 41 H 9.895970 8.990346 6.913086 5.949660 5.389067 42 H 4.146585 2.666704 1.086070 2.177752 2.915635 43 H 3.904366 3.175887 1.092814 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783812 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346314 1.338914 0.000000 21 C 2.639087 3.741354 4.074384 3.659015 2.644538 22 C 3.098132 4.146482 4.665083 4.599603 3.857581 23 C 4.748971 5.607975 6.340024 6.639638 6.124037 24 C 4.809389 5.543630 5.970780 6.148827 5.719931 25 C 6.040905 6.588701 6.823540 7.025067 6.759287 26 C 7.158613 7.707390 8.051511 8.348664 8.088126 27 C 8.344259 8.780532 8.990143 9.289445 9.131954 28 C 8.571389 8.888094 8.870710 9.091437 9.043081 29 C 7.672947 7.947784 7.781619 7.900374 7.884171 30 C 6.366449 6.747095 6.681439 6.777172 6.654622 31 C 9.926278 10.165953 10.063008 10.287609 10.314550 32 H 5.547570 6.175065 6.865733 6.523154 5.705491 33 H 5.512916 6.113377 6.001586 4.919199 3.920733 34 H 1.082050 2.112246 3.396710 3.865782 3.430147 35 H 3.310037 2.181116 1.088788 2.160813 3.326640 36 H 3.477879 4.395216 4.393317 3.715566 2.709083 37 H 5.579847 6.384211 7.203234 7.608198 7.135642 38 H 7.262646 7.902415 8.425977 8.776101 8.434433 39 H 9.230048 9.676638 9.957071 10.306628 10.140540 40 H 8.130024 8.300040 7.946920 7.990496 8.072000 41 H 5.773612 6.113643 5.893104 5.864547 5.763473 42 H 4.309151 5.251119 5.278717 4.281638 2.975033 43 H 4.676244 5.872684 6.294016 5.558897 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028388 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492888 5.521990 4.950444 3.765428 2.422063 30 C 5.133219 4.137155 3.768405 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295444 7.319363 9.048542 9.453889 10.879163 33 H 5.003008 6.456210 8.792535 8.603230 9.779518 34 H 2.953474 3.063022 4.299720 4.663279 5.987333 35 H 4.923424 5.325359 6.754676 6.300165 6.963821 36 H 1.085130 2.130258 4.480272 3.914137 4.953281 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288239 4.840315 2.737436 2.738096 2.162747 39 H 8.220319 6.865120 5.070725 4.653150 3.404464 40 H 6.953966 6.157772 5.889763 4.632822 3.404749 41 H 4.484969 3.744568 4.035309 2.679169 2.147681 42 H 2.758852 4.154233 6.485941 6.219242 7.373025 43 H 3.082917 4.120041 6.095584 6.159894 7.451876 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912830 13.227966 13.598332 12.712978 11.340636 33 H 11.050874 12.175493 12.169778 11.034505 9.786396 34 H 6.960529 8.219184 8.620532 7.867057 6.541872 35 H 8.145440 8.963261 8.751245 7.671460 6.704239 36 H 6.255146 7.325409 7.327916 6.258912 4.971239 37 H 2.922556 4.252530 5.282344 5.303572 4.304202 38 H 1.084259 2.131101 3.384619 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736077 9.783919 8.717558 7.449453 43 H 8.518506 9.747298 10.032406 9.151106 7.833158 31 32 33 34 35 31 C 0.000000 32 H 15.005792 0.000000 33 H 13.458533 4.166984 0.000000 34 H 10.006934 5.504096 6.080876 0.000000 35 H 9.853102 7.879697 6.995901 4.191209 0.000000 36 H 8.646054 6.865142 4.864153 3.963004 5.178567 37 H 6.621962 9.745316 9.770883 5.004834 7.558350 38 H 4.582937 11.781741 11.257349 6.905171 8.589700 39 H 2.675690 14.045565 13.147770 9.024550 9.917515 40 H 2.676309 13.174786 11.220727 8.448157 7.758553 41 H 4.595884 10.705680 8.914618 6.104815 5.946166 42 H 11.092786 5.195701 2.573314 4.785297 6.272451 43 H 11.397393 4.810910 3.530617 4.753897 7.327033 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591466 2.279717 0.000000 39 H 8.314142 4.705904 2.453792 0.000000 40 H 6.590757 6.321164 4.956572 4.303199 0.000000 41 H 4.194863 4.776299 4.296273 4.955355 2.475330 42 H 2.491767 7.491308 8.824391 10.690176 8.997822 43 H 3.227707 6.971433 8.519125 10.597565 9.609862 41 42 43 41 H 0.000000 42 H 6.657812 0.000000 43 H 7.235711 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258684 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8804135580 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8462653498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000015 0.000022 -0.000014 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2722. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2722. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1949 1824. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001293 -0.000000346 -0.000000118 2 9 -0.000000229 -0.000001637 0.000000068 3 9 -0.000001206 0.000001164 0.000000084 4 8 0.000001158 0.000000543 -0.000000175 5 1 0.000001145 0.000000823 -0.000000044 6 7 0.000000107 0.000002162 -0.000000171 7 7 0.000000773 0.000001502 0.000000025 8 7 0.000000294 0.000001690 -0.000000201 9 7 0.000000070 -0.000000105 0.000000051 10 7 -0.000000986 -0.000001914 0.000000142 11 6 0.000000760 0.000001628 0.000000079 12 6 -0.000000243 0.000001965 -0.000000010 13 6 0.000000191 0.000001737 -0.000000052 14 6 0.000000215 0.000000979 -0.000000028 15 6 -0.000000060 0.000000117 0.000000128 16 6 -0.000000123 -0.000000398 -0.000000049 17 6 -0.000000423 -0.000001216 -0.000000025 18 6 -0.000001180 -0.000000477 0.000000073 19 6 -0.000001668 -0.000000440 0.000000214 20 6 -0.000001018 0.000000546 0.000000043 21 6 0.000000008 0.000000671 -0.000000025 22 6 0.000000394 0.000000084 -0.000000028 23 6 0.000001218 -0.000000703 -0.000000122 24 6 0.000000493 -0.000000598 -0.000000028 25 6 0.000000191 -0.000000864 -0.000000039 26 6 0.000000662 -0.000001253 -0.000000074 27 6 0.000000317 -0.000001517 0.000000022 28 6 -0.000000413 -0.000001401 0.000000043 29 6 -0.000000867 -0.000001041 0.000000108 30 6 -0.000000578 -0.000000846 0.000000047 31 6 -0.000000735 -0.000001797 0.000000055 32 1 0.000001029 0.000001454 -0.000000093 33 1 -0.000000720 0.000002326 0.000000050 34 1 0.000000616 -0.000000623 -0.000000080 35 1 -0.000001617 -0.000001391 0.000000218 36 1 -0.000000415 0.000000870 0.000000071 37 1 0.000001648 -0.000001035 -0.000000162 38 1 0.000001221 -0.000001255 -0.000000106 39 1 0.000000694 -0.000001767 -0.000000065 40 1 -0.000001463 -0.000001045 0.000000153 41 1 -0.000000921 -0.000000538 0.000000095 42 1 -0.000000308 0.000001897 0.000000029 43 1 0.000000676 0.000002048 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000046 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 98 DE= 6.82D-12 DEPred=-2.16D-11 R=-3.16D-01 Trust test=-3.16D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00187 0.00255 0.00857 0.01071 Eigenvalues --- 0.01198 0.01474 0.01554 0.01603 0.01809 Eigenvalues --- 0.01867 0.01907 0.02004 0.02066 0.02093 Eigenvalues --- 0.02104 0.02124 0.02151 0.02161 0.02192 Eigenvalues --- 0.02207 0.02212 0.02222 0.02281 0.02385 Eigenvalues --- 0.02443 0.02505 0.02567 0.02593 0.02711 Eigenvalues --- 0.02781 0.03559 0.04727 0.05369 0.05563 Eigenvalues --- 0.05825 0.05893 0.06679 0.07003 0.07639 Eigenvalues --- 0.07701 0.08330 0.09032 0.10098 0.12309 Eigenvalues --- 0.13012 0.14332 0.15654 0.15863 0.15964 Eigenvalues --- 0.15999 0.16003 0.16008 0.16042 0.16080 Eigenvalues --- 0.16561 0.17680 0.18243 0.19135 0.21178 Eigenvalues --- 0.21962 0.22252 0.22813 0.22977 0.23844 Eigenvalues --- 0.24124 0.24288 0.24478 0.24769 0.24973 Eigenvalues --- 0.25005 0.25113 0.26002 0.27027 0.27099 Eigenvalues --- 0.28367 0.30006 0.30452 0.30614 0.31742 Eigenvalues --- 0.32279 0.33178 0.34398 0.34818 0.34994 Eigenvalues --- 0.35044 0.35214 0.35230 0.35341 0.35423 Eigenvalues --- 0.35446 0.35500 0.35576 0.35718 0.35778 Eigenvalues --- 0.35982 0.36052 0.36412 0.40406 0.40721 Eigenvalues --- 0.42142 0.42561 0.43986 0.45825 0.46507 Eigenvalues --- 0.46681 0.47862 0.48613 0.48876 0.49752 Eigenvalues --- 0.50392 0.51000 0.51631 0.52379 0.53609 Eigenvalues --- 0.54453 0.56814 0.57485 0.58144 0.60649 Eigenvalues --- 0.64685 0.66997 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.44531093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41216 0.58784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 0.00000 2.59876 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98084 -0.00000 -0.00001 0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 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-0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.833136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727203 5.241092 7.313612 2 9 0 -1.081357 8.017131 3.886880 3 9 0 3.942447 9.708332 4.066153 4 8 0 3.113870 5.632732 4.849610 5 1 0 3.282133 5.418397 3.910321 6 7 0 5.206247 7.486946 0.927404 7 7 0 4.349425 6.049170 2.434150 8 7 0 4.957290 7.084206 3.061993 9 7 0 2.067184 7.504673 8.473891 10 7 0 -0.540568 9.411103 15.373828 11 6 0 4.522831 6.339684 1.157288 12 6 0 5.457085 7.928643 2.149188 13 6 0 4.960865 7.154026 4.513250 14 6 0 3.562652 6.916482 5.053999 15 6 0 2.450272 8.030525 4.955645 16 6 0 1.092424 7.559613 4.617332 17 6 0 0.153113 8.435548 4.211282 18 6 0 0.395678 9.854127 4.353558 19 6 0 1.685389 10.264651 4.333157 20 6 0 2.693465 9.394605 4.472764 21 6 0 3.119540 7.537868 6.307040 22 6 0 2.338257 6.871698 7.369262 23 6 0 1.066916 5.465433 8.879549 24 6 0 1.346003 6.720203 9.346121 25 6 0 0.942467 7.281830 10.650005 26 6 0 0.409299 6.470509 11.659565 27 6 0 0.024134 7.012983 12.874864 28 6 0 0.174536 8.386489 13.099253 29 6 0 0.712721 9.206913 12.101784 30 6 0 1.092275 8.653149 10.889205 31 6 0 -0.220854 8.953114 14.357204 32 1 0 4.143357 5.700713 0.373300 33 1 0 5.982890 8.833429 2.414369 34 1 0 0.856109 6.508070 4.713481 35 1 0 -0.443190 10.491870 4.627498 36 1 0 3.765440 8.310124 6.711937 37 1 0 0.508853 4.673442 9.356967 38 1 0 0.301156 5.402507 11.506941 39 1 0 -0.386384 6.377576 13.651147 40 1 0 0.829862 10.270145 12.277767 41 1 0 1.509419 9.282300 10.112214 42 1 0 5.360751 8.120045 4.807270 43 1 0 5.603797 6.363902 4.908954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228470 0.000000 3 F 5.950590 5.303858 0.000000 4 O 2.854388 4.920583 4.232123 0.000000 5 H 3.745882 5.078781 4.343252 0.978016 0.000000 6 N 7.611259 6.969474 4.047653 4.816623 4.108395 7 N 5.598052 5.956231 4.027223 2.744898 1.927711 8 N 5.648610 6.165716 2.987353 2.949670 2.510126 9 N 2.566248 5.587181 5.272654 4.211309 5.162830 10 N 9.354083 11.583851 12.167551 11.763936 12.726616 11 C 6.850019 6.455341 4.488444 4.014748 3.157102 12 C 6.914204 6.765990 3.022611 4.249017 3.759433 13 C 4.685926 6.135612 2.785955 2.416375 2.488790 14 C 3.358816 4.913290 2.985718 1.375207 1.905505 15 C 3.723408 3.689830 2.415123 2.490184 2.933923 16 C 3.612258 2.338420 3.611568 2.802333 3.143167 17 C 4.723003 1.343215 4.000011 4.126660 4.357126 18 C 5.640476 2.402910 3.561379 5.045277 5.310723 19 C 5.841319 3.592408 2.339892 4.874624 5.120016 20 C 5.124036 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871797 3.226401 2.398683 3.203569 22 C 1.742228 5.013259 4.640091 2.912947 3.868754 23 C 1.714196 6.004414 7.031333 4.523098 5.440829 24 C 2.542474 6.113707 6.599128 4.952429 5.915337 25 C 3.988977 7.097633 7.631179 6.409297 7.373585 26 C 4.704854 8.064039 8.979228 7.375097 8.331320 27 C 6.080097 9.111218 10.010568 8.709550 9.670589 28 C 6.765940 9.304918 9.876301 9.180385 10.144121 29 C 6.299484 8.492287 8.674901 8.434116 9.383752 30 C 4.982984 7.359467 7.469332 7.048863 7.997744 31 C 8.196720 10.547237 11.126956 10.608471 11.571625 32 H 7.363218 6.708851 5.453305 4.593672 3.651291 33 H 7.417434 7.262109 2.767175 4.940257 4.603738 34 H 3.020715 2.591199 4.492904 2.425331 2.778136 35 H 6.284623 2.660847 4.490306 6.026046 6.335022 36 H 3.733011 5.617672 2.997748 3.325844 4.055210 37 H 2.445793 6.605367 8.070464 5.293639 6.157271 38 H 4.432119 8.173918 9.336191 7.230796 8.160583 39 H 6.776666 9.925323 11.031991 9.501243 10.452834 40 H 7.123161 8.895831 8.799683 9.049851 9.978339 41 H 4.920464 6.860580 6.531154 6.602167 7.519025 42 H 5.269989 6.508339 2.254661 3.352163 3.524780 43 H 4.697984 6.961975 3.828265 2.595741 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173341 6.618578 6.149646 0.000000 10 N 15.666125 14.235516 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400703 12 C 1.323167 2.200120 1.340179 7.188396 14.596597 13 C 3.609618 2.432534 1.452941 4.917623 12.381935 14 C 4.478351 2.869643 2.437466 3.778630 11.382373 15 C 4.910968 3.726994 3.281247 3.577894 10.926557 16 C 5.526698 4.201878 4.193123 3.978218 11.036163 17 C 6.100646 5.144126 5.121241 4.764455 11.226546 18 C 6.362677 5.813255 5.490802 5.029017 11.068839 19 C 5.631274 5.336066 4.736711 4.990884 11.295125 20 C 4.745821 4.253244 3.528898 4.469126 11.370684 21 C 5.770392 4.327599 3.756789 2.409107 9.955504 22 C 7.078237 5.392279 5.045499 1.301669 8.877460 23 C 9.190059 7.256637 7.183272 2.307292 7.767110 24 C 9.293233 7.566120 7.257007 1.377055 6.865374 25 C 10.618421 8.979258 8.586954 2.459699 5.389593 26 C 11.799286 10.040438 9.745722 3.737191 4.831676 27 C 13.031529 11.342204 10.983331 4.876923 3.509229 28 C 13.201561 11.689191 11.194520 5.074810 2.595169 29 C 12.166217 10.800930 10.209803 4.230106 3.509801 30 C 10.840769 9.427496 8.869339 2.846610 4.832445 31 C 14.558936 13.095020 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146889 33 H 2.151106 3.228110 2.128626 7.335949 14.520220 34 H 5.849468 4.196331 4.458590 4.074384 11.136486 35 H 7.391644 6.893295 6.574813 5.479057 10.800979 36 H 6.017838 4.873645 4.030568 2.576296 9.735616 37 H 10.051808 8.035422 8.076328 3.350236 7.729770 38 H 11.846156 9.956013 9.789017 4.091131 5.632954 39 H 13.942807 12.180179 11.882103 5.839035 3.491947 40 H 12.479170 11.273897 10.588502 4.862950 3.493083 41 H 10.062334 8.801785 8.150156 2.480960 5.648330 42 H 3.934215 3.308021 2.069235 4.966928 12.171465 43 H 4.155962 2.792340 2.085205 5.149540 12.512084 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612655 1.517840 0.000000 15 C 4.645639 4.114305 2.695745 1.577388 0.000000 16 C 5.022731 5.027741 3.891037 2.589657 1.476470 17 C 5.728348 5.713257 4.984773 3.826577 2.448481 18 C 6.292920 5.846757 5.306315 4.376083 2.812364 19 C 5.791597 4.944931 4.520748 3.905633 2.442102 20 C 4.865337 3.896876 3.187935 2.689687 1.467322 21 C 5.470358 4.785870 2.599133 1.467167 1.586473 22 C 6.606363 6.171984 3.887748 2.619463 2.679733 23 C 8.505350 8.404685 6.089232 4.792605 4.887779 24 C 8.791701 8.375987 6.050790 4.834704 4.713027 25 C 10.189127 9.646969 7.336457 6.189840 5.937991 26 C 11.279898 10.865246 8.500221 7.333214 7.179259 27 C 12.569535 12.058006 9.711220 8.584658 8.344792 28 C 12.872747 12.166300 9.906934 8.852477 8.463098 29 C 11.938171 11.099420 8.935710 7.939738 7.447836 30 C 10.575020 9.796140 7.606980 6.570266 6.118737 31 C 14.267808 13.502747 11.268999 10.247556 9.817096 32 H 1.080241 3.137408 4.463141 4.870756 5.412250 33 H 3.151316 1.079551 2.875801 4.062005 4.425171 34 H 5.110744 5.455511 4.160092 2.758283 2.217626 35 H 7.344683 6.893866 6.352799 5.386285 3.812876 36 H 5.942256 4.881175 2.756779 2.175344 2.211878 37 H 9.280254 9.329169 7.031024 5.733449 5.866066 38 H 11.216780 10.978729 8.584429 7.387146 7.378662 39 H 13.423798 12.994114 10.615889 9.476088 9.294654 40 H 12.359272 11.379013 9.330761 8.420096 7.826563 41 H 9.895976 8.990341 6.913061 5.949655 5.389095 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904367 3.175886 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741353 4.074380 3.659009 2.644538 22 C 3.098136 4.146483 4.665080 4.599598 3.857581 23 C 4.748972 5.607970 6.340015 6.639630 6.124035 24 C 4.809403 5.543641 5.970786 6.148829 5.719937 25 C 6.040926 6.588724 6.823557 7.025077 6.759298 26 C 7.158621 7.707394 8.051509 8.348663 8.088131 27 C 8.344273 8.780545 8.990151 9.289449 9.131962 28 C 8.571419 8.888132 8.870741 9.091458 9.043097 29 C 7.672991 7.947841 7.781671 7.900408 7.884194 30 C 6.366491 6.747149 6.681488 6.777203 6.654643 31 C 9.926311 10.165994 10.063044 10.287633 10.314568 32 H 5.547568 6.175070 6.865741 6.523160 5.705492 33 H 5.512922 6.113388 6.001601 4.919214 3.920743 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395215 4.393312 3.715560 2.709082 37 H 5.579845 6.384204 7.203222 7.608188 7.135639 38 H 7.262639 7.902398 8.425957 8.776088 8.434432 39 H 9.230054 9.676639 9.957068 10.306626 10.140545 40 H 8.130079 8.300115 7.946992 7.990543 8.072029 41 H 5.773670 6.113718 5.893176 5.864595 5.763503 42 H 4.309151 5.251118 5.278716 4.281636 2.975031 43 H 4.676244 5.872685 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295444 7.319363 9.048542 9.453891 10.879168 33 H 5.003013 6.456214 8.792539 8.603233 9.779520 34 H 2.953478 3.063031 4.299727 4.663298 5.987360 35 H 4.923417 5.325351 6.754660 6.300165 6.963834 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162748 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219238 7.373018 43 H 3.082916 4.120039 6.095585 6.159887 7.451862 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912832 13.227969 13.598339 12.712987 11.340645 33 H 11.050880 12.175498 12.169777 11.034499 9.786391 34 H 6.960541 8.219203 8.620567 7.867105 6.541919 35 H 8.145431 8.963264 8.751277 7.671518 6.704291 36 H 6.255148 7.325408 7.327907 6.258895 4.971221 37 H 2.922554 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736075 9.783905 8.717534 7.449431 43 H 8.518505 9.747290 10.032384 9.151073 7.833127 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006972 5.504089 6.080879 0.000000 35 H 9.853140 7.879708 6.995918 4.191209 0.000000 36 H 8.646044 6.865142 4.864157 3.963008 5.178558 37 H 6.621966 9.745315 9.770887 5.004838 7.558331 38 H 4.582937 11.781740 11.257362 6.905168 8.589668 39 H 2.675690 14.045566 13.147777 9.024561 9.917504 40 H 2.676309 13.174798 11.220716 8.448214 7.758636 41 H 4.595884 10.705692 8.914608 6.104874 5.946246 42 H 11.092771 5.195701 2.573314 4.785296 6.272448 43 H 11.397368 4.810911 3.530613 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591476 2.279707 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590733 6.321171 4.956572 4.303199 0.000000 41 H 4.194834 4.776306 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824404 10.690179 8.997790 43 H 3.227706 6.971436 8.519138 10.597565 9.609818 41 42 43 41 H 0.000000 42 H 6.657779 0.000000 43 H 7.235668 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797461135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455979235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000008 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1947 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001301 -0.000000279 -0.000000111 2 9 -0.000000233 -0.000001667 0.000000032 3 9 -0.000001213 0.000001149 0.000000104 4 8 0.000001128 0.000000627 -0.000000109 5 1 0.000001207 0.000000813 -0.000000097 6 7 0.000000037 0.000002036 -0.000000024 7 7 0.000000849 0.000001440 -0.000000117 8 7 0.000000233 0.000001758 -0.000000091 9 7 0.000000040 -0.000000138 0.000000002 10 7 -0.000000991 -0.000001950 0.000000104 11 6 0.000000643 0.000001573 -0.000000026 12 6 -0.000000169 0.000002118 0.000000038 13 6 0.000000244 0.000001696 -0.000000023 14 6 0.000000258 0.000000821 -0.000000033 15 6 -0.000000176 0.000000333 -0.000000044 16 6 -0.000000016 -0.000000454 0.000000004 17 6 -0.000000515 -0.000000989 0.000000067 18 6 -0.000001239 -0.000000891 0.000000178 19 6 -0.000001500 -0.000000097 0.000000120 20 6 -0.000001075 0.000000399 0.000000085 21 6 0.000000080 0.000000534 0.000000030 22 6 0.000000406 0.000000077 -0.000000055 23 6 0.000001238 -0.000000708 -0.000000115 24 6 0.000000472 -0.000000584 -0.000000035 25 6 0.000000190 -0.000000857 -0.000000008 26 6 0.000000660 -0.000001225 -0.000000079 27 6 0.000000345 -0.000001483 0.000000012 28 6 -0.000000419 -0.000001472 0.000000021 29 6 -0.000000887 -0.000001063 0.000000087 30 6 -0.000000585 -0.000000845 0.000000053 31 6 -0.000000731 -0.000001720 0.000000110 32 1 0.000001029 0.000001451 -0.000000108 33 1 -0.000000715 0.000002375 0.000000054 34 1 0.000000597 -0.000000635 -0.000000049 35 1 -0.000001643 -0.000001333 0.000000139 36 1 -0.000000403 0.000000907 0.000000032 37 1 0.000001637 -0.000001053 -0.000000144 38 1 0.000001263 -0.000001290 -0.000000100 39 1 0.000000724 -0.000001779 -0.000000049 40 1 -0.000001499 -0.000001024 0.000000139 41 1 -0.000000950 -0.000000528 0.000000085 42 1 -0.000000306 0.000001914 0.000000017 43 1 0.000000682 0.000002041 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000020 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 99 DE= -1.64D-11 DEPred=-1.83D-11 R= 8.93D-01 Trust test= 8.93D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00173 0.00267 0.00847 0.01074 Eigenvalues --- 0.01202 0.01468 0.01551 0.01582 0.01807 Eigenvalues --- 0.01864 0.01907 0.01995 0.02052 0.02092 Eigenvalues --- 0.02103 0.02127 0.02151 0.02162 0.02192 Eigenvalues --- 0.02207 0.02212 0.02221 0.02272 0.02384 Eigenvalues --- 0.02441 0.02502 0.02571 0.02582 0.02717 Eigenvalues --- 0.02763 0.03539 0.04524 0.05372 0.05561 Eigenvalues --- 0.05846 0.05871 0.06660 0.06956 0.07572 Eigenvalues --- 0.07704 0.08314 0.09007 0.10090 0.12315 Eigenvalues --- 0.12984 0.13888 0.15636 0.15855 0.15963 Eigenvalues --- 0.15995 0.16002 0.16008 0.16039 0.16086 Eigenvalues --- 0.16559 0.17669 0.18192 0.19249 0.21193 Eigenvalues --- 0.21957 0.22237 0.22759 0.22961 0.23870 Eigenvalues --- 0.24114 0.24283 0.24422 0.24789 0.24977 Eigenvalues --- 0.25005 0.25110 0.25994 0.27016 0.27240 Eigenvalues --- 0.28592 0.29752 0.30493 0.30726 0.31884 Eigenvalues --- 0.32234 0.33170 0.34386 0.34797 0.34993 Eigenvalues --- 0.35052 0.35215 0.35218 0.35335 0.35423 Eigenvalues --- 0.35441 0.35493 0.35570 0.35721 0.35775 Eigenvalues --- 0.35984 0.36057 0.36374 0.40317 0.40817 Eigenvalues --- 0.42130 0.42559 0.43546 0.45825 0.46414 Eigenvalues --- 0.46660 0.47848 0.48480 0.48770 0.49819 Eigenvalues --- 0.50353 0.50962 0.51571 0.52395 0.53606 Eigenvalues --- 0.54495 0.56822 0.57501 0.58112 0.61025 Eigenvalues --- 0.64702 0.67113 1.28446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-9.79722335D-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= 1.40429710D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 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 0.000263 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.096596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727238 5.241075 7.313623 2 9 0 -1.081354 8.017183 3.886938 3 9 0 3.942473 9.708322 4.066159 4 8 0 3.113858 5.632727 4.849599 5 1 0 3.282112 5.418398 3.910307 6 7 0 5.206229 7.486941 0.927389 7 7 0 4.349397 6.049168 2.434133 8 7 0 4.957280 7.084193 3.061977 9 7 0 2.067195 7.504666 8.473889 10 7 0 -0.540631 9.411116 15.373794 11 6 0 4.522799 6.339687 1.157271 12 6 0 5.457080 7.928628 2.149174 13 6 0 4.960867 7.154004 4.513235 14 6 0 3.562656 6.916470 5.053995 15 6 0 2.450288 8.030528 4.955659 16 6 0 1.092431 7.559635 4.617360 17 6 0 0.153125 8.435583 4.211328 18 6 0 0.395710 9.854159 4.353608 19 6 0 1.685425 10.264668 4.333193 20 6 0 2.693492 9.394609 4.472783 21 6 0 3.119564 7.537853 6.307044 22 6 0 2.338278 6.871685 7.369266 23 6 0 1.066944 5.465419 8.879557 24 6 0 1.346018 6.720195 9.346121 25 6 0 0.942468 7.281827 10.649998 26 6 0 0.409353 6.470498 11.659580 27 6 0 0.024173 7.012976 12.874873 28 6 0 0.174504 8.386494 13.099232 29 6 0 0.712636 9.206926 12.101741 30 6 0 1.092207 8.653158 10.889170 31 6 0 -0.220903 8.953124 14.357176 32 1 0 4.143312 5.700724 0.373282 33 1 0 5.982899 8.833405 2.414357 34 1 0 0.856105 6.508094 4.713507 35 1 0 -0.443148 10.491910 4.627561 36 1 0 3.765477 8.310098 6.711941 37 1 0 0.508883 4.673429 9.356977 38 1 0 0.301268 5.402486 11.506979 39 1 0 -0.386302 6.377562 13.651173 40 1 0 0.829722 10.270168 12.277702 41 1 0 1.509311 9.282316 10.112161 42 1 0 5.360766 8.120017 4.807257 43 1 0 5.603795 6.363870 4.908929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228493 0.000000 3 F 5.950596 5.303858 0.000000 4 O 2.854386 4.920584 4.232122 0.000000 5 H 3.745883 5.078786 4.343250 0.978016 0.000000 6 N 7.611260 6.969490 4.047653 4.816623 4.108394 7 N 5.598050 5.956240 4.027221 2.744897 1.927709 8 N 5.648606 6.165722 2.987352 2.949669 2.510124 9 N 2.566248 5.587142 5.272652 4.211310 5.162830 10 N 9.354081 11.583752 12.167546 11.763936 12.726614 11 C 6.850021 6.455355 4.488442 4.014747 3.157101 12 C 6.914202 6.766002 3.022611 4.249017 3.759432 13 C 4.685918 6.135614 2.785955 2.416375 2.488789 14 C 3.358814 4.913290 2.985719 1.375207 1.905504 15 C 3.723418 3.689830 2.415123 2.490185 2.933925 16 C 3.612276 2.338420 3.611568 2.802334 3.143171 17 C 4.723024 1.343215 4.000012 4.126661 4.357130 18 C 5.640497 2.402910 3.561379 5.045277 5.310726 19 C 5.841336 3.592409 2.339891 4.874625 5.120017 20 C 5.124047 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871795 3.226403 2.398683 3.203570 22 C 1.742228 5.013248 4.640093 2.912947 3.868755 23 C 1.714196 6.004409 7.031336 4.523097 5.440829 24 C 2.542474 6.113672 6.599127 4.952429 5.915337 25 C 3.988976 7.097576 7.631176 6.409298 7.373584 26 C 4.704853 8.064020 8.979225 7.375097 8.331320 27 C 6.080096 9.111180 10.010565 8.709550 9.670589 28 C 6.765938 9.304834 9.876296 9.180385 10.144120 29 C 6.299482 8.492166 8.674896 8.434117 9.383749 30 C 4.982982 7.359353 7.469328 7.048864 7.997742 31 C 8.196718 10.547143 11.126951 10.608472 11.571623 32 H 7.363221 6.708867 5.453303 4.593671 3.651290 33 H 7.417432 7.262120 2.767177 4.940257 4.603737 34 H 3.020731 2.591199 4.492904 2.425332 2.778142 35 H 6.284647 2.660847 4.490306 6.026048 6.335025 36 H 3.733007 5.617670 2.997753 3.325844 4.055209 37 H 2.445794 6.605367 8.070468 5.293638 6.157272 38 H 4.432119 8.173941 9.336187 7.230794 8.160582 39 H 6.776666 9.925308 11.031988 9.501242 10.452834 40 H 7.123159 8.895677 8.799678 9.049854 9.978336 41 H 4.920461 6.860431 6.531149 6.602168 7.519021 42 H 5.269981 6.508339 2.254661 3.352163 3.524779 43 H 4.697969 6.961977 3.828265 2.595742 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173342 6.618578 6.149649 0.000000 10 N 15.666125 14.235516 13.682925 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400700 12 C 1.323168 2.200120 1.340179 7.188399 14.596605 13 C 3.609618 2.432535 1.452941 4.917629 12.381954 14 C 4.478353 2.869643 2.437466 3.778631 11.382376 15 C 4.910973 3.726996 3.281248 3.577881 10.926535 16 C 5.526709 4.201883 4.193128 3.978191 11.036111 17 C 6.100659 5.144133 5.121247 4.764421 11.226470 18 C 6.362687 5.813260 5.490805 5.028986 11.068764 19 C 5.631281 5.336068 4.736713 4.990864 11.295076 20 C 4.745826 4.253245 3.528899 4.469114 11.370658 21 C 5.770394 4.327599 3.756789 2.409108 9.955507 22 C 7.078238 5.392279 5.045499 1.301669 8.877461 23 C 9.190060 7.256635 7.183271 2.307292 7.767107 24 C 9.293233 7.566119 7.257009 1.377055 6.865373 25 C 10.618421 8.979258 8.586958 2.459699 5.389592 26 C 11.799284 10.040436 9.745719 3.737188 4.831676 27 C 13.031528 11.342203 10.983330 4.876921 3.509229 28 C 13.201561 11.689191 11.194526 5.074810 2.595169 29 C 12.166219 10.800932 10.209816 4.230110 3.509801 30 C 10.840771 9.427497 8.869350 2.846615 4.832445 31 C 14.558936 13.095020 12.565349 6.476611 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146879 33 H 2.151106 3.228110 2.128626 7.335953 14.520235 34 H 5.849479 4.196338 4.458596 4.074355 11.136433 35 H 7.391655 6.893299 6.574816 5.479023 10.800887 36 H 6.017840 4.873645 4.030567 2.576304 9.735631 37 H 10.051809 8.035421 8.076326 3.350236 7.729764 38 H 11.846152 9.956008 9.789006 4.091123 5.632954 39 H 13.942805 12.180176 11.882099 5.839031 3.491947 40 H 12.479174 11.273900 10.588520 4.862956 3.493083 41 H 10.062337 8.801787 8.150174 2.480970 5.648330 42 H 3.934214 3.308020 2.069235 4.966936 12.171489 43 H 4.155960 2.792341 2.085204 5.149552 12.512118 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612656 1.517840 0.000000 15 C 4.645643 4.114309 2.695744 1.577389 0.000000 16 C 5.022740 5.027749 3.891038 2.589657 1.476470 17 C 5.728359 5.713267 4.984774 3.826577 2.448481 18 C 6.292929 5.846765 5.306315 4.376083 2.812363 19 C 5.791602 4.944937 4.520748 3.905634 2.442102 20 C 4.865340 3.896880 3.187935 2.689688 1.467322 21 C 5.470359 4.785871 2.599132 1.467167 1.586473 22 C 6.606363 6.171985 3.887748 2.619463 2.679731 23 C 8.505350 8.404685 6.089230 4.792604 4.887780 24 C 8.791700 8.375988 6.050794 4.834704 4.713018 25 C 10.189125 9.646973 7.336466 6.189841 5.937977 26 C 11.279896 10.865243 8.500218 7.333210 7.179252 27 C 12.569533 12.058006 9.711222 8.584656 8.344782 28 C 12.872744 12.166306 9.906949 8.852479 8.463077 29 C 11.938167 11.099432 8.935736 7.939744 7.447807 30 C 10.575016 9.796151 7.607005 6.570271 6.118709 31 C 14.267805 13.502754 11.269017 10.247558 9.817074 32 H 1.080241 3.137409 4.463141 4.870757 5.412255 33 H 3.151316 1.079551 2.875800 4.062007 4.425174 34 H 5.110755 5.455519 4.160093 2.758282 2.217626 35 H 7.344692 6.893874 6.352799 5.386286 3.812876 36 H 5.942257 4.881176 2.756776 2.175344 2.211878 37 H 9.280254 9.329169 7.031021 5.733448 5.866069 38 H 11.216779 10.978720 8.584412 7.387138 7.378664 39 H 13.423796 12.994110 10.615884 9.476084 9.294649 40 H 12.359268 11.379030 9.330798 8.420105 7.826527 41 H 9.895971 8.990357 6.913098 5.949664 5.389056 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904366 3.175884 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639086 3.741351 4.074379 3.659011 2.644539 22 C 3.098128 4.146474 4.665074 4.599596 3.857581 23 C 4.748969 5.607968 6.340016 6.639633 6.124038 24 C 4.809381 5.543614 5.970762 6.148815 5.719930 25 C 6.040893 6.588679 6.823516 7.025052 6.759284 26 C 7.158609 7.707379 8.051496 8.348655 8.088125 27 C 8.344251 8.780516 8.990123 9.289432 9.131952 28 C 8.571373 8.888066 8.870677 9.091416 9.043075 29 C 7.672925 7.947745 7.781576 7.900346 7.884162 30 C 6.366427 6.747058 6.681398 6.777145 6.654613 31 C 9.926261 10.165922 10.062974 10.287587 10.314544 32 H 5.547578 6.175082 6.865751 6.523166 5.705495 33 H 5.512930 6.113398 6.001610 4.919220 3.920748 34 H 1.082050 2.112246 3.396710 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477879 4.395214 4.393312 3.715562 2.709085 37 H 5.579846 6.384206 7.203227 7.608194 7.135643 38 H 7.262649 7.902414 8.425973 8.776098 8.434434 39 H 9.230045 9.676628 9.957057 10.306619 10.140540 40 H 8.129997 8.299993 7.946867 7.990462 8.071989 41 H 5.773583 6.113594 5.893051 5.864512 5.763461 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093779 4.721070 3.028389 2.508343 1.400615 27 C 7.279652 5.973839 4.409632 3.779562 2.421903 28 C 7.451671 6.309443 5.209106 4.270227 2.794424 29 C 6.492891 5.521991 4.950443 3.765428 2.422063 30 C 5.133221 4.137156 3.768403 2.486315 1.400062 31 C 8.829855 7.727398 6.620192 5.705425 4.229637 32 H 6.295445 7.319364 9.048542 9.453889 10.879163 33 H 5.003014 6.456216 8.792540 8.603236 9.779526 34 H 2.953474 3.063020 4.299720 4.663273 5.987324 35 H 4.923417 5.325346 6.754662 6.300140 6.963786 36 H 1.085130 2.130259 4.480272 3.914138 4.953284 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288236 4.840313 2.737438 2.738095 2.162747 39 H 8.220317 6.865119 5.070725 4.653150 3.404464 40 H 6.953969 6.157773 5.889761 4.632822 3.404749 41 H 4.484973 3.744570 4.035307 2.679169 2.147681 42 H 2.758851 4.154233 6.485940 6.219243 7.373028 43 H 3.082915 4.120040 6.095582 6.159895 7.451878 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912831 13.227966 13.598331 12.712976 11.340635 33 H 11.050878 12.175499 12.169788 11.034519 9.786409 34 H 6.960527 8.219180 8.620520 7.867038 6.541854 35 H 8.145417 8.963232 8.751199 7.671401 6.704183 36 H 6.255144 7.325409 7.327920 6.258921 4.971247 37 H 2.922558 4.252531 5.282342 5.303569 4.304199 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736077 9.783924 8.717568 7.449462 43 H 8.518502 9.747296 10.032411 9.151117 7.833169 31 32 33 34 35 31 C 0.000000 32 H 15.005791 0.000000 33 H 13.458544 4.166984 0.000000 34 H 10.006921 5.504101 6.080886 0.000000 35 H 9.853054 7.879718 6.995926 4.191210 0.000000 36 H 8.646058 6.865143 4.864159 3.963004 5.178559 37 H 6.621961 9.745316 9.770887 5.004835 7.558338 38 H 4.582937 11.781742 11.257349 6.905177 8.589691 39 H 2.675689 14.045566 13.147773 9.024550 9.917494 40 H 2.676309 13.174783 11.220744 8.448133 7.758481 41 H 4.595884 10.705678 8.914634 6.104790 5.946096 42 H 11.092792 5.195700 2.573313 4.785295 6.272446 43 H 11.397399 4.810911 3.530611 4.753898 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591459 2.279723 0.000000 39 H 8.314139 4.705906 2.453792 0.000000 40 H 6.590769 6.321160 4.956572 4.303199 0.000000 41 H 4.194877 4.776295 4.296273 4.955355 2.475330 42 H 2.491766 7.491308 8.824384 10.690173 8.997836 43 H 3.227703 6.971431 8.519114 10.597560 9.609878 41 42 43 41 H 0.000000 42 H 6.657827 0.000000 43 H 7.235727 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258686 0.0643702 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8805071983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8463589885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000015 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3395 2645. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001305 -0.000000277 -0.000000134 2 9 -0.000000224 -0.000001635 0.000000064 3 9 -0.000001106 0.000001176 0.000000071 4 8 0.000001052 0.000000581 -0.000000088 5 1 0.000001179 0.000000745 -0.000000165 6 7 0.000000029 0.000002017 -0.000000025 7 7 0.000000823 0.000001475 -0.000000048 8 7 0.000000308 0.000001746 0.000000053 9 7 0.000000070 -0.000000134 0.000000016 10 7 -0.000000967 -0.000001968 0.000000081 11 6 0.000000736 0.000001699 -0.000000121 12 6 -0.000000254 0.000002028 -0.000000104 13 6 0.000000246 0.000001669 -0.000000047 14 6 0.000000459 0.000001099 -0.000000021 15 6 -0.000000301 0.000000019 0.000000071 16 6 0.000000032 -0.000000498 0.000000001 17 6 -0.000000524 -0.000000987 -0.000000003 18 6 -0.000001289 -0.000000755 0.000000069 19 6 -0.000001564 -0.000000248 0.000000186 20 6 -0.000001039 0.000000505 0.000000107 21 6 -0.000000056 0.000000626 -0.000000016 22 6 0.000000424 0.000000075 -0.000000016 23 6 0.000001172 -0.000000720 -0.000000102 24 6 0.000000525 -0.000000581 -0.000000049 25 6 0.000000191 -0.000000912 -0.000000016 26 6 0.000000642 -0.000001223 -0.000000032 27 6 0.000000351 -0.000001575 -0.000000080 28 6 -0.000000416 -0.000001381 0.000000067 29 6 -0.000000864 -0.000001099 0.000000072 30 6 -0.000000573 -0.000000775 0.000000065 31 6 -0.000000761 -0.000001702 0.000000128 32 1 0.000001033 0.000001451 -0.000000101 33 1 -0.000000731 0.000002366 0.000000041 34 1 0.000000599 -0.000000612 -0.000000050 35 1 -0.000001621 -0.000001371 0.000000183 36 1 -0.000000420 0.000000925 0.000000043 37 1 0.000001650 -0.000001051 -0.000000148 38 1 0.000001207 -0.000001266 -0.000000115 39 1 0.000000674 -0.000001776 -0.000000048 40 1 -0.000001448 -0.000001026 0.000000164 41 1 -0.000000909 -0.000000540 0.000000099 42 1 -0.000000304 0.000001892 0.000000018 43 1 0.000000664 0.000002017 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000036 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 100 DE= 3.37D-11 DEPred=-1.10D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00176 0.00290 0.00891 0.01076 Eigenvalues --- 0.01210 0.01479 0.01550 0.01604 0.01808 Eigenvalues --- 0.01864 0.01907 0.02012 0.02064 0.02093 Eigenvalues --- 0.02104 0.02151 0.02155 0.02173 0.02196 Eigenvalues --- 0.02207 0.02212 0.02224 0.02272 0.02387 Eigenvalues --- 0.02443 0.02516 0.02580 0.02589 0.02726 Eigenvalues --- 0.02784 0.03556 0.04897 0.05392 0.05526 Eigenvalues --- 0.05851 0.05932 0.06686 0.07002 0.07650 Eigenvalues --- 0.07726 0.08329 0.09043 0.10098 0.12343 Eigenvalues --- 0.12993 0.14261 0.15671 0.15858 0.15965 Eigenvalues --- 0.15999 0.16003 0.16009 0.16046 0.16092 Eigenvalues --- 0.16557 0.17690 0.18202 0.19274 0.21198 Eigenvalues --- 0.21974 0.22278 0.22836 0.22953 0.23888 Eigenvalues --- 0.24126 0.24300 0.24497 0.24840 0.24991 Eigenvalues --- 0.25009 0.25125 0.25999 0.27156 0.27349 Eigenvalues --- 0.28535 0.29899 0.30632 0.30858 0.31941 Eigenvalues --- 0.32307 0.33197 0.34406 0.34816 0.34994 Eigenvalues --- 0.35067 0.35217 0.35223 0.35341 0.35423 Eigenvalues --- 0.35441 0.35498 0.35584 0.35724 0.35779 Eigenvalues --- 0.35984 0.36059 0.36448 0.40386 0.40743 Eigenvalues --- 0.42135 0.42561 0.43984 0.45828 0.46531 Eigenvalues --- 0.46683 0.47841 0.48553 0.48888 0.49889 Eigenvalues --- 0.50571 0.51011 0.51679 0.52415 0.53633 Eigenvalues --- 0.54533 0.56831 0.57527 0.58157 0.61064 Eigenvalues --- 0.64719 0.67443 1.28479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.33190403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34900 0.65100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 -0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 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-0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.376325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727216 5.241086 7.313616 2 9 0 -1.081357 8.017150 3.886903 3 9 0 3.942455 9.708328 4.066153 4 8 0 3.113866 5.632730 4.849606 5 1 0 3.282125 5.418397 3.910316 6 7 0 5.206242 7.486944 0.927398 7 7 0 4.349415 6.049170 2.434144 8 7 0 4.957287 7.084202 3.061987 9 7 0 2.067188 7.504670 8.473890 10 7 0 -0.540591 9.411108 15.373816 11 6 0 4.522820 6.339685 1.157281 12 6 0 5.457084 7.928637 2.149183 13 6 0 4.960865 7.154019 4.513245 14 6 0 3.562653 6.916478 5.053997 15 6 0 2.450278 8.030526 4.955650 16 6 0 1.092426 7.559620 4.617342 17 6 0 0.153116 8.435561 4.211300 18 6 0 0.395689 9.854138 4.353578 19 6 0 1.685401 10.264657 4.333171 20 6 0 2.693474 9.394606 4.472771 21 6 0 3.119549 7.537863 6.307041 22 6 0 2.338265 6.871694 7.369263 23 6 0 1.066926 5.465428 8.879551 24 6 0 1.346008 6.720200 9.346121 25 6 0 0.942467 7.281829 10.650002 26 6 0 0.409318 6.470505 11.659570 27 6 0 0.024148 7.012981 12.874867 28 6 0 0.174525 8.386491 13.099245 29 6 0 0.712691 9.206918 12.101769 30 6 0 1.092251 8.653152 10.889192 31 6 0 -0.220872 8.953118 14.357193 32 1 0 4.143341 5.700717 0.373293 33 1 0 5.982895 8.833419 2.414365 34 1 0 0.856108 6.508078 4.713489 35 1 0 -0.443175 10.491884 4.627524 36 1 0 3.765453 8.310115 6.711939 37 1 0 0.508863 4.673438 9.356970 38 1 0 0.301195 5.402500 11.506954 39 1 0 -0.386355 6.377571 13.651156 40 1 0 0.829812 10.270153 12.277744 41 1 0 1.509381 9.282306 10.112195 42 1 0 5.360756 8.120036 4.807265 43 1 0 5.603797 6.363891 4.908945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228477 0.000000 3 F 5.950593 5.303857 0.000000 4 O 2.854387 4.920584 4.232123 0.000000 5 H 3.745882 5.078783 4.343251 0.978016 0.000000 6 N 7.611260 6.969483 4.047652 4.816624 4.108395 7 N 5.598051 5.956235 4.027221 2.744898 1.927710 8 N 5.648609 6.165720 2.987352 2.949670 2.510126 9 N 2.566248 5.587166 5.272654 4.211309 5.162830 10 N 9.354083 11.583813 12.167551 11.763936 12.726615 11 C 6.850020 6.455348 4.488442 4.014748 3.157102 12 C 6.914203 6.765997 3.022611 4.249017 3.759433 13 C 4.685923 6.135614 2.785956 2.416375 2.488790 14 C 3.358816 4.913290 2.985719 1.375207 1.905505 15 C 3.723411 3.689830 2.415123 2.490184 2.933923 16 C 3.612264 2.338420 3.611567 2.802333 3.143168 17 C 4.723009 1.343215 4.000011 4.126661 4.357128 18 C 5.640482 2.402910 3.561379 5.045277 5.310725 19 C 5.841323 3.592408 2.339892 4.874625 5.120016 20 C 5.124040 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871796 3.226403 2.398683 3.203569 22 C 1.742228 5.013254 4.640093 2.912947 3.868754 23 C 1.714196 6.004410 7.031335 4.523097 5.440829 24 C 2.542474 6.113693 6.599129 4.952429 5.915337 25 C 3.988977 7.097610 7.631179 6.409297 7.373584 26 C 4.704853 8.064030 8.979229 7.375097 8.331320 27 C 6.080096 9.111202 10.010568 8.709550 9.670589 28 C 6.765939 9.304886 9.876301 9.180385 10.144121 29 C 6.299483 8.492242 8.674901 8.434116 9.383751 30 C 4.982983 7.359424 7.469332 7.048863 7.997743 31 C 8.196720 10.547201 11.126956 10.608471 11.571624 32 H 7.363219 6.708859 5.453303 4.593672 3.651291 33 H 7.417434 7.262116 2.767177 4.940257 4.603738 34 H 3.020720 2.591199 4.492904 2.425331 2.778138 35 H 6.284629 2.660847 4.490306 6.026047 6.335023 36 H 3.733010 5.617670 2.997751 3.325844 4.055210 37 H 2.445793 6.605365 8.070466 5.293638 6.157271 38 H 4.432119 8.173923 9.336191 7.230795 8.160582 39 H 6.776666 9.925315 11.031991 9.501243 10.452833 40 H 7.123161 8.895775 8.799683 9.049852 9.978338 41 H 4.920463 6.860525 6.531154 6.602167 7.519023 42 H 5.269987 6.508339 2.254662 3.352163 3.524780 43 H 4.697979 6.961976 3.828266 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173342 6.618578 6.149647 0.000000 10 N 15.666126 14.235516 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400702 12 C 1.323167 2.200120 1.340179 7.188398 14.596601 13 C 3.609618 2.432535 1.452941 4.917625 12.381942 14 C 4.478352 2.869643 2.437466 3.778631 11.382375 15 C 4.910971 3.726994 3.281247 3.577890 10.926550 16 C 5.526704 4.201880 4.193125 3.978208 11.036145 17 C 6.100653 5.144129 5.121244 4.764441 11.226517 18 C 6.362684 5.813258 5.490804 5.029004 11.068809 19 C 5.631279 5.336067 4.736712 4.990876 11.295106 20 C 4.745824 4.253244 3.528899 4.469122 11.370675 21 C 5.770393 4.327599 3.756789 2.409108 9.955505 22 C 7.078238 5.392279 5.045499 1.301669 8.877460 23 C 9.190060 7.256636 7.183272 2.307292 7.767109 24 C 9.293233 7.566119 7.257008 1.377055 6.865374 25 C 10.618421 8.979258 8.586955 2.459699 5.389593 26 C 11.799286 10.040437 9.745721 3.737190 4.831676 27 C 13.031529 11.342203 10.983331 4.876922 3.509229 28 C 13.201562 11.689190 11.194522 5.074810 2.595169 29 C 12.166218 10.800931 10.209808 4.230108 3.509801 30 C 10.840770 9.427496 8.869343 2.846611 4.832445 31 C 14.558936 13.095020 12.565344 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146885 33 H 2.151106 3.228110 2.128626 7.335952 14.520227 34 H 5.849473 4.196332 4.458592 4.074374 11.136468 35 H 7.391652 6.893297 6.574815 5.479042 10.800942 36 H 6.017839 4.873645 4.030568 2.576299 9.735621 37 H 10.051809 8.035421 8.076327 3.350236 7.729768 38 H 11.846155 9.956011 9.789013 4.091128 5.632954 39 H 13.942807 12.180178 11.882101 5.839033 3.491947 40 H 12.479172 11.273898 10.588508 4.862952 3.493083 41 H 10.062336 8.801786 8.150162 2.480964 5.648330 42 H 3.934214 3.308021 2.069235 4.966931 12.171474 43 H 4.155961 2.792341 2.085204 5.149544 12.512096 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612656 1.517840 0.000000 15 C 4.645641 4.114307 2.695744 1.577388 0.000000 16 C 5.022735 5.027745 3.891037 2.589657 1.476470 17 C 5.728354 5.713263 4.984774 3.826577 2.448481 18 C 6.292925 5.846763 5.306315 4.376083 2.812364 19 C 5.791600 4.944936 4.520748 3.905633 2.442101 20 C 4.865338 3.896879 3.187935 2.689687 1.467322 21 C 5.470359 4.785871 2.599132 1.467167 1.586473 22 C 6.606363 6.171985 3.887748 2.619463 2.679733 23 C 8.505350 8.404686 6.089231 4.792605 4.887780 24 C 8.791701 8.375988 6.050792 4.834704 4.713024 25 C 10.189127 9.646971 7.336460 6.189840 5.937987 26 C 11.279897 10.865245 8.500220 7.333212 7.179257 27 C 12.569534 12.058007 9.711221 8.584657 8.344789 28 C 12.872746 12.166303 9.906940 8.852478 8.463091 29 C 11.938170 11.099425 8.935719 7.939740 7.447826 30 C 10.575019 9.796145 7.606989 6.570268 6.118727 31 C 14.267807 13.502750 11.269005 10.247557 9.817089 32 H 1.080241 3.137408 4.463141 4.870756 5.412251 33 H 3.151316 1.079551 2.875800 4.062007 4.425173 34 H 5.110748 5.455514 4.160093 2.758282 2.217626 35 H 7.344689 6.893872 6.352799 5.386285 3.812876 36 H 5.942257 4.881176 2.756778 2.175344 2.211878 37 H 9.280254 9.329169 7.031023 5.733449 5.866067 38 H 11.216780 10.978726 8.584423 7.387143 7.378662 39 H 13.423797 12.994113 10.615887 9.476087 9.294653 40 H 12.359271 11.379020 9.330774 8.420099 7.826551 41 H 9.895974 8.990347 6.913074 5.949658 5.389081 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175884 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741352 4.074379 3.659009 2.644538 22 C 3.098133 4.146479 4.665076 4.599596 3.857581 23 C 4.748970 5.607968 6.340013 6.639629 6.124036 24 C 4.809395 5.543630 5.970775 6.148823 5.719935 25 C 6.040914 6.588707 6.823540 7.025067 6.759293 26 C 7.158616 7.707387 8.051501 8.348658 8.088129 27 C 8.344265 8.780533 8.990138 9.289442 9.131959 28 C 8.571402 8.888106 8.870716 9.091441 9.043090 29 C 7.672967 7.947805 7.781635 7.900385 7.884183 30 C 6.366468 6.747115 6.681453 6.777181 6.654633 31 C 9.926293 10.165967 10.063017 10.287615 10.314560 32 H 5.547572 6.175076 6.865747 6.523163 5.705493 33 H 5.512927 6.113394 6.001608 4.919219 3.920747 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393311 3.715560 2.709083 37 H 5.579845 6.384203 7.203221 7.608188 7.135640 38 H 7.262642 7.902402 8.425960 8.776090 8.434432 39 H 9.230050 9.676633 9.957061 10.306622 10.140543 40 H 8.130050 8.300070 7.946945 7.990513 8.072015 41 H 5.773639 6.113673 5.893129 5.864564 5.763488 42 H 4.309150 5.251118 5.278716 4.281635 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950446 3.765428 2.422063 30 C 5.133217 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295444 7.319363 9.048542 9.453890 10.879166 33 H 5.003014 6.456216 8.792540 8.603235 9.779523 34 H 2.953477 3.063028 4.299725 4.663290 5.987348 35 H 4.923415 5.325347 6.754657 6.300153 6.963813 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288242 4.840317 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953963 6.157771 5.889764 4.632822 3.404749 41 H 4.484966 3.744566 4.035311 2.679169 2.147681 42 H 2.758852 4.154233 6.485942 6.219240 7.373021 43 H 3.082916 4.120039 6.095584 6.159890 7.451868 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912831 13.227968 13.598336 12.712983 11.340642 33 H 11.050880 12.175499 12.169782 11.034507 9.786399 34 H 6.960537 8.219195 8.620551 7.867082 6.541897 35 H 8.145422 8.963248 8.751245 7.671473 6.704249 36 H 6.255147 7.325409 7.327911 6.258904 4.971230 37 H 2.922555 4.252530 5.282345 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736076 9.783912 8.717546 7.449442 43 H 8.518504 9.747292 10.032393 9.151088 7.833141 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458537 4.166984 0.000000 34 H 10.006954 5.504093 6.080883 0.000000 35 H 9.853105 7.879714 6.995925 4.191210 0.000000 36 H 8.646049 6.865142 4.864159 3.963007 5.178556 37 H 6.621964 9.745316 9.770887 5.004837 7.558330 38 H 4.582937 11.781741 11.257358 6.905171 8.589672 39 H 2.675690 14.045566 13.147776 9.024557 9.917496 40 H 2.676309 13.174793 11.220727 8.448186 7.758577 41 H 4.595884 10.705687 8.914618 6.104845 5.946189 42 H 11.092778 5.195701 2.573314 4.785296 6.272447 43 H 11.397379 4.810911 3.530612 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591470 2.279712 0.000000 39 H 8.314143 4.705903 2.453791 0.000000 40 H 6.590745 6.321167 4.956572 4.303199 0.000000 41 H 4.194849 4.776302 4.296273 4.955355 2.475330 42 H 2.491768 7.491309 8.824398 10.690177 8.997806 43 H 3.227705 6.971434 8.519130 10.597563 9.609839 41 42 43 41 H 0.000000 42 H 6.657796 0.000000 43 H 7.235689 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258679 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800231321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458749346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000010 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3243 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2928 1785. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 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 0.000001346 -0.000000272 -0.000000083 2 9 -0.000000162 -0.000001631 0.000000078 3 9 -0.000001357 0.000001075 0.000000140 4 8 0.000001080 0.000000598 -0.000000131 5 1 0.000001187 0.000000803 -0.000000087 6 7 0.000000027 0.000002022 -0.000000038 7 7 0.000000847 0.000001503 -0.000000089 8 7 0.000000265 0.000001719 -0.000000065 9 7 0.000000003 -0.000000073 0.000000031 10 7 -0.000001063 -0.000001875 0.000000252 11 6 0.000000650 0.000001621 -0.000000046 12 6 -0.000000202 0.000002080 0.000000031 13 6 0.000000269 0.000001708 -0.000000057 14 6 0.000000371 0.000000825 -0.000000062 15 6 -0.000000119 0.000000431 -0.000000012 16 6 -0.000000044 -0.000000497 -0.000000018 17 6 -0.000000682 -0.000001027 0.000000019 18 6 -0.000001227 -0.000000847 0.000000107 19 6 -0.000001323 -0.000000276 0.000000191 20 6 -0.000001022 0.000000585 -0.000000004 21 6 0.000000037 0.000000587 0.000000036 22 6 0.000000405 0.000000006 -0.000000099 23 6 0.000001227 -0.000000679 -0.000000108 24 6 0.000000468 -0.000000669 -0.000000022 25 6 0.000000222 -0.000000853 -0.000000053 26 6 0.000000685 -0.000001251 0.000000018 27 6 0.000000413 -0.000001280 0.000000080 28 6 -0.000000498 -0.000001375 0.000000234 29 6 -0.000001041 -0.000001188 0.000000214 30 6 -0.000000631 -0.000000763 0.000000079 31 6 -0.000000547 -0.000001964 -0.000000435 32 1 0.000001016 0.000001454 -0.000000114 33 1 -0.000000699 0.000002375 0.000000049 34 1 0.000000588 -0.000000681 -0.000000042 35 1 -0.000001681 -0.000001322 0.000000189 36 1 -0.000000397 0.000000909 0.000000038 37 1 0.000001653 -0.000001048 -0.000000148 38 1 0.000001319 -0.000001318 -0.000000088 39 1 0.000000788 -0.000001790 -0.000000074 40 1 -0.000001548 -0.000001036 0.000000086 41 1 -0.000000989 -0.000000519 0.000000057 42 1 -0.000000305 0.000001903 0.000000017 43 1 0.000000672 0.000002029 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000100 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 101 DE= 1.00D-11 DEPred=-2.38D-11 R=-4.21D-01 Trust test=-4.21D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00171 0.00239 0.00310 0.00760 0.01077 Eigenvalues --- 0.01213 0.01436 0.01533 0.01571 0.01807 Eigenvalues --- 0.01863 0.01907 0.01968 0.02047 0.02089 Eigenvalues --- 0.02102 0.02118 0.02151 0.02162 0.02193 Eigenvalues --- 0.02207 0.02212 0.02225 0.02277 0.02381 Eigenvalues --- 0.02441 0.02512 0.02577 0.02586 0.02711 Eigenvalues --- 0.02736 0.03534 0.04453 0.05371 0.05521 Eigenvalues --- 0.05832 0.05875 0.06616 0.06943 0.07542 Eigenvalues --- 0.07607 0.08304 0.09045 0.10105 0.12317 Eigenvalues --- 0.12975 0.14049 0.15643 0.15859 0.15961 Eigenvalues --- 0.15993 0.16003 0.16008 0.16040 0.16090 Eigenvalues --- 0.16515 0.17639 0.18177 0.19286 0.21185 Eigenvalues --- 0.21954 0.22206 0.22865 0.22972 0.23891 Eigenvalues --- 0.24113 0.24280 0.24376 0.24821 0.24993 Eigenvalues --- 0.25009 0.25099 0.25989 0.27030 0.27411 Eigenvalues --- 0.28391 0.29699 0.30474 0.30817 0.31792 Eigenvalues --- 0.32197 0.33197 0.34374 0.34800 0.34989 Eigenvalues --- 0.35056 0.35213 0.35221 0.35340 0.35422 Eigenvalues --- 0.35438 0.35491 0.35575 0.35721 0.35772 Eigenvalues --- 0.35983 0.36059 0.36384 0.40334 0.40734 Eigenvalues --- 0.42145 0.42559 0.43794 0.45822 0.46371 Eigenvalues --- 0.46651 0.47846 0.48474 0.48755 0.49864 Eigenvalues --- 0.50391 0.50829 0.51623 0.52399 0.53547 Eigenvalues --- 0.54489 0.56834 0.57359 0.58115 0.61057 Eigenvalues --- 0.64708 0.67288 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.61384973D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26030 0.73970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59876 0.00000 -0.00000 0.00000 0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 -0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 -0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 -0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 -0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.287167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727235 5.241077 7.313622 2 9 0 -1.081357 8.017175 3.886936 3 9 0 3.942466 9.708323 4.066151 4 8 0 3.113860 5.632728 4.849601 5 1 0 3.282114 5.418398 3.910309 6 7 0 5.206235 7.486941 0.927390 7 7 0 4.349399 6.049171 2.434134 8 7 0 4.957282 7.084195 3.061978 9 7 0 2.067195 7.504666 8.473889 10 7 0 -0.540627 9.411116 15.373797 11 6 0 4.522803 6.339688 1.157272 12 6 0 5.457084 7.928628 2.149176 13 6 0 4.960867 7.154008 4.513236 14 6 0 3.562656 6.916472 5.053994 15 6 0 2.450286 8.030527 4.955657 16 6 0 1.092429 7.559631 4.617357 17 6 0 0.153122 8.435578 4.211325 18 6 0 0.395703 9.854154 4.353607 19 6 0 1.685418 10.264664 4.333192 20 6 0 2.693488 9.394607 4.472780 21 6 0 3.119561 7.537856 6.307043 22 6 0 2.338277 6.871687 7.369265 23 6 0 1.066941 5.465421 8.879556 24 6 0 1.346017 6.720196 9.346121 25 6 0 0.942469 7.281828 10.649999 26 6 0 0.409345 6.470500 11.659577 27 6 0 0.024165 7.012978 12.874870 28 6 0 0.174507 8.386494 13.099234 29 6 0 0.712649 9.206925 12.101747 30 6 0 1.092219 8.653157 10.889175 31 6 0 -0.220899 8.953124 14.357177 32 1 0 4.143316 5.700725 0.373283 33 1 0 5.982904 8.833405 2.414358 34 1 0 0.856106 6.508089 4.713502 35 1 0 -0.443154 10.491903 4.627564 36 1 0 3.765472 8.310102 6.711940 37 1 0 0.508880 4.673430 9.356976 38 1 0 0.301250 5.402490 11.506972 39 1 0 -0.386318 6.377566 13.651168 40 1 0 0.829743 10.270165 12.277711 41 1 0 1.509329 9.282313 10.112169 42 1 0 5.360764 8.120021 4.807258 43 1 0 5.603796 6.363875 4.908932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228487 0.000000 3 F 5.950597 5.303857 0.000000 4 O 2.854386 4.920586 4.232122 0.000000 5 H 3.745882 5.078786 4.343248 0.978016 0.000000 6 N 7.611261 6.969496 4.047650 4.816625 4.108396 7 N 5.598050 5.956239 4.027216 2.744897 1.927709 8 N 5.648607 6.165725 2.987350 2.949670 2.510126 9 N 2.566248 5.587145 5.272656 4.211310 5.162830 10 N 9.354082 11.583757 12.167551 11.763936 12.726614 11 C 6.850021 6.455357 4.488437 4.014748 3.157102 12 C 6.914204 6.766008 3.022611 4.249018 3.759434 13 C 4.685919 6.135616 2.785956 2.416375 2.488790 14 C 3.358814 4.913291 2.985719 1.375207 1.905505 15 C 3.723416 3.689830 2.415124 2.490184 2.933923 16 C 3.612273 2.338420 3.611567 2.802334 3.143169 17 C 4.723019 1.343215 4.000011 4.126662 4.357129 18 C 5.640491 2.402911 3.561379 5.045277 5.310726 19 C 5.841330 3.592408 2.339892 4.874624 5.120016 20 C 5.124045 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871794 3.226406 2.398684 3.203570 22 C 1.742228 5.013248 4.640096 2.912947 3.868754 23 C 1.714196 6.004405 7.031339 4.523097 5.440829 24 C 2.542474 6.113673 6.599131 4.952429 5.915336 25 C 3.988977 7.097579 7.631181 6.409297 7.373584 26 C 4.704853 8.064015 8.979230 7.375097 8.331320 27 C 6.080096 9.111177 10.010570 8.709550 9.670589 28 C 6.765938 9.304838 9.876301 9.180385 10.144119 29 C 6.299482 8.492177 8.674902 8.434117 9.383749 30 C 4.982982 7.359364 7.469333 7.048864 7.997742 31 C 8.196719 10.547148 11.126956 10.608471 11.571623 32 H 7.363221 6.708868 5.453297 4.593672 3.651291 33 H 7.417434 7.262128 2.767181 4.940259 4.603739 34 H 3.020729 2.591200 4.492903 2.425332 2.778140 35 H 6.284638 2.660848 4.490306 6.026047 6.335024 36 H 3.733008 5.617669 2.997757 3.325844 4.055210 37 H 2.445794 6.605363 8.070470 5.293638 6.157271 38 H 4.432119 8.173930 9.336192 7.230794 8.160582 39 H 6.776666 9.925301 11.031992 9.501243 10.452833 40 H 7.123159 8.895694 8.799683 9.049853 9.978336 41 H 4.920461 6.860449 6.531154 6.602168 7.519021 42 H 5.269982 6.508340 2.254664 3.352163 3.524780 43 H 4.697971 6.961978 3.828266 2.595742 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618578 6.149649 0.000000 10 N 15.666127 14.235515 13.682925 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400700 12 C 1.323167 2.200120 1.340179 7.188400 14.596606 13 C 3.609618 2.432535 1.452941 4.917628 12.381952 14 C 4.478354 2.869642 2.437466 3.778632 11.382376 15 C 4.910975 3.726993 3.281248 3.577883 10.926538 16 C 5.526711 4.201881 4.193128 3.978195 11.036117 17 C 6.100664 5.144132 5.121249 4.764423 11.226474 18 C 6.362694 5.813259 5.490808 5.028986 11.068765 19 C 5.631286 5.336066 4.736714 4.990863 11.295077 20 C 4.745827 4.253242 3.528899 4.469116 11.370661 21 C 5.770395 4.327598 3.756789 2.409108 9.955506 22 C 7.078240 5.392279 5.045500 1.301669 8.877461 23 C 9.190062 7.256635 7.183271 2.307292 7.767107 24 C 9.293235 7.566118 7.257009 1.377055 6.865373 25 C 10.618423 8.979257 8.586957 2.459699 5.389592 26 C 11.799286 10.040436 9.745720 3.737188 4.831676 27 C 13.031530 11.342202 10.983331 4.876921 3.509229 28 C 13.201563 11.689190 11.194526 5.074810 2.595169 29 C 12.166220 10.800931 10.209814 4.230110 3.509801 30 C 10.840772 9.427496 8.869349 2.846614 4.832445 31 C 14.558938 13.095020 12.565348 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146880 33 H 2.151106 3.228110 2.128626 7.335956 14.520236 34 H 5.849480 4.196334 4.458595 4.074361 11.136441 35 H 7.391663 6.893299 6.574819 5.479020 10.800885 36 H 6.017841 4.873644 4.030568 2.576303 9.735629 37 H 10.051811 8.035421 8.076327 3.350236 7.729765 38 H 11.846154 9.956008 9.789008 4.091125 5.632954 39 H 13.942807 12.180177 11.882100 5.839032 3.491947 40 H 12.479175 11.273898 10.588518 4.862955 3.493082 41 H 10.062338 8.801786 8.150171 2.480968 5.648330 42 H 3.934214 3.308020 2.069235 4.966935 12.171486 43 H 4.155960 2.792342 2.085205 5.149550 12.512114 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612657 1.517840 0.000000 15 C 4.645642 4.114311 2.695744 1.577388 0.000000 16 C 5.022739 5.027752 3.891038 2.589657 1.476471 17 C 5.728360 5.713272 4.984775 3.826577 2.448481 18 C 6.292931 5.846772 5.306316 4.376083 2.812364 19 C 5.791602 4.944943 4.520748 3.905633 2.442101 20 C 4.865339 3.896883 3.187935 2.689687 1.467322 21 C 5.470359 4.785873 2.599132 1.467167 1.586473 22 C 6.606363 6.171987 3.887748 2.619463 2.679731 23 C 8.505350 8.404687 6.089230 4.792605 4.887780 24 C 8.791701 8.375990 6.050794 4.834704 4.713019 25 C 10.189126 9.646974 7.336465 6.189841 5.937979 26 C 11.279897 10.865245 8.500219 7.333211 7.179253 27 C 12.569534 12.058008 9.711222 8.584657 8.344784 28 C 12.872744 12.166307 9.906948 8.852479 8.463080 29 C 11.938168 11.099432 8.935733 7.939743 7.447812 30 C 10.575016 9.796151 7.607001 6.570271 6.118713 31 C 14.267805 13.502755 11.269015 10.247558 9.817077 32 H 1.080241 3.137408 4.463141 4.870756 5.412252 33 H 3.151316 1.079551 2.875800 4.062009 4.425178 34 H 5.110753 5.455520 4.160094 2.758282 2.217626 35 H 7.344695 6.893881 6.352799 5.386284 3.812875 36 H 5.942257 4.881178 2.756777 2.175344 2.211878 37 H 9.280255 9.329170 7.031021 5.733448 5.866069 38 H 11.216780 10.978723 8.584415 7.387140 7.378663 39 H 13.423797 12.994113 10.615886 9.476086 9.294650 40 H 12.359268 11.379029 9.330792 8.420104 7.826533 41 H 9.895971 8.990356 6.913092 5.949662 5.389062 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175883 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639086 3.741350 4.074377 3.659008 2.644539 22 C 3.098129 4.146473 4.665071 4.599593 3.857581 23 C 4.748969 5.607965 6.340011 6.639629 6.124038 24 C 4.809384 5.543615 5.970760 6.148814 5.719931 25 C 6.040897 6.588682 6.823515 7.025051 6.759286 26 C 7.158609 7.707376 8.051490 8.348651 8.088126 27 C 8.344253 8.780514 8.990119 9.289429 9.131953 28 C 8.571378 8.888070 8.870678 9.091417 9.043078 29 C 7.672933 7.947754 7.781582 7.900351 7.884167 30 C 6.366435 6.747067 6.681404 6.777149 6.654618 31 C 9.926266 10.165926 10.062975 10.287588 10.314547 32 H 5.547576 6.175082 6.865752 6.523165 5.705492 33 H 5.512935 6.113405 6.001619 4.919229 3.920754 34 H 1.082050 2.112246 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477879 4.395212 4.393309 3.715559 2.709085 37 H 5.579845 6.384202 7.203221 7.608189 7.135643 38 H 7.262646 7.902407 8.425964 8.776092 8.434434 39 H 9.230044 9.676623 9.957050 10.306614 10.140540 40 H 8.130008 8.300006 7.946878 7.990469 8.071995 41 H 5.773596 6.113609 5.893064 5.864521 5.763467 42 H 4.309151 5.251119 5.278715 4.281635 2.975030 43 H 4.676245 5.872687 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492890 5.521991 4.950444 3.765428 2.422063 30 C 5.133220 4.137155 3.768404 2.486315 1.400062 31 C 8.829854 7.727398 6.620192 5.705425 4.229637 32 H 6.295445 7.319364 9.048543 9.453889 10.879164 33 H 5.003017 6.456218 8.792542 8.603238 9.779528 34 H 2.953476 3.063023 4.299722 4.663278 5.987330 35 H 4.923412 5.325340 6.754654 6.300134 6.963782 36 H 1.085130 2.130258 4.480272 3.914138 4.953282 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288238 4.840314 2.737437 2.738095 2.162747 39 H 8.220318 6.865120 5.070725 4.653150 3.404464 40 H 6.953967 6.157773 5.889762 4.632822 3.404749 41 H 4.484971 3.744568 4.035308 2.679169 2.147681 42 H 2.758851 4.154233 6.485941 6.219243 7.373027 43 H 3.082915 4.120040 6.095582 6.159893 7.451876 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227967 13.598331 12.712977 11.340636 33 H 11.050881 12.175502 12.169789 11.034519 9.786409 34 H 6.960530 8.219183 8.620527 7.867049 6.541865 35 H 8.145407 8.963223 8.751197 7.671405 6.704187 36 H 6.255145 7.325409 7.327918 6.258917 4.971243 37 H 2.922557 4.252531 5.282343 5.303571 4.304200 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736078 9.783922 8.717563 7.449458 43 H 8.518503 9.747296 10.032407 9.151111 7.833162 31 32 33 34 35 31 C 0.000000 32 H 15.005791 0.000000 33 H 13.458545 4.166984 0.000000 34 H 10.006928 5.504097 6.080890 0.000000 35 H 9.853051 7.879721 6.995936 4.191210 0.000000 36 H 8.646056 6.865143 4.864161 3.963006 5.178553 37 H 6.621961 9.745316 9.770889 5.004836 7.558329 38 H 4.582937 11.781742 11.257354 6.905176 8.589676 39 H 2.675689 14.045566 13.147776 9.024551 9.917481 40 H 2.676309 13.174785 11.220743 8.448146 7.758491 41 H 4.595884 10.705679 8.914633 6.104804 5.946108 42 H 11.092790 5.195700 2.573314 4.785296 6.272446 43 H 11.397395 4.810912 3.530609 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591463 2.279720 0.000000 39 H 8.314141 4.705905 2.453792 0.000000 40 H 6.590763 6.321162 4.956572 4.303199 0.000000 41 H 4.194870 4.776297 4.296273 4.955355 2.475330 42 H 2.491767 7.491308 8.824389 10.690175 8.997830 43 H 3.227704 6.971432 8.519119 10.597562 9.609869 41 42 43 41 H 0.000000 42 H 6.657819 0.000000 43 H 7.235718 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258686 0.0643702 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8804444203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8462962116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000004 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3448 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2743 1275. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001321 -0.000000265 -0.000000136 2 9 -0.000000305 -0.000001675 0.000000012 3 9 -0.000001081 0.000001198 0.000000081 4 8 0.000001103 0.000000637 -0.000000083 5 1 0.000001196 0.000000773 -0.000000139 6 7 0.000000020 0.000002012 0.000000021 7 7 0.000000821 0.000001409 -0.000000096 8 7 0.000000320 0.000001783 0.000000004 9 7 0.000000076 -0.000000154 -0.000000054 10 7 -0.000000977 -0.000001951 0.000000120 11 6 0.000000713 0.000001647 -0.000000111 12 6 -0.000000241 0.000002107 -0.000000083 13 6 0.000000206 0.000001673 -0.000000017 14 6 0.000000381 0.000000992 0.000000013 15 6 -0.000000375 0.000000105 -0.000000003 16 6 0.000000027 -0.000000450 0.000000005 17 6 -0.000000339 -0.000000973 0.000000087 18 6 -0.000001286 -0.000000870 0.000000160 19 6 -0.000001624 -0.000000023 0.000000113 20 6 -0.000001075 0.000000289 0.000000158 21 6 0.000000025 0.000000556 -0.000000041 22 6 0.000000394 0.000000101 0.000000007 23 6 0.000001166 -0.000000758 -0.000000128 24 6 0.000000545 -0.000000529 -0.000000059 25 6 0.000000165 -0.000000895 0.000000006 26 6 0.000000606 -0.000001241 -0.000000040 27 6 0.000000330 -0.000001506 -0.000000036 28 6 -0.000000417 -0.000001403 0.000000077 29 6 -0.000000869 -0.000001096 0.000000115 30 6 -0.000000548 -0.000000773 0.000000073 31 6 -0.000000728 -0.000001748 0.000000042 32 1 0.000001034 0.000001447 -0.000000091 33 1 -0.000000719 0.000002360 0.000000055 34 1 0.000000606 -0.000000565 -0.000000052 35 1 -0.000001614 -0.000001358 0.000000130 36 1 -0.000000421 0.000000900 0.000000026 37 1 0.000001643 -0.000001061 -0.000000138 38 1 0.000001228 -0.000001272 -0.000000113 39 1 0.000000693 -0.000001777 -0.000000059 40 1 -0.000001454 -0.000001038 0.000000148 41 1 -0.000000916 -0.000000542 0.000000092 42 1 -0.000000304 0.000001899 0.000000015 43 1 0.000000674 0.000002030 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000037 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 102 DE= -9.09D-12 DEPred=-5.29D-11 R= 1.72D-01 Trust test= 1.72D-01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00067 0.00174 0.00302 0.00937 0.01078 Eigenvalues --- 0.01222 0.01484 0.01554 0.01605 0.01810 Eigenvalues --- 0.01865 0.01907 0.02013 0.02061 0.02093 Eigenvalues --- 0.02104 0.02151 0.02156 0.02180 0.02201 Eigenvalues --- 0.02207 0.02212 0.02224 0.02276 0.02393 Eigenvalues --- 0.02440 0.02519 0.02577 0.02610 0.02729 Eigenvalues --- 0.02785 0.03557 0.04984 0.05405 0.05554 Eigenvalues --- 0.05851 0.06027 0.06676 0.07049 0.07658 Eigenvalues --- 0.07734 0.08338 0.09036 0.10110 0.12346 Eigenvalues --- 0.13006 0.14397 0.15637 0.15860 0.15965 Eigenvalues --- 0.16000 0.16004 0.16009 0.16044 0.16089 Eigenvalues --- 0.16558 0.17706 0.18157 0.19330 0.21200 Eigenvalues --- 0.21950 0.22248 0.22842 0.22979 0.23882 Eigenvalues --- 0.24136 0.24295 0.24503 0.24887 0.24997 Eigenvalues --- 0.25022 0.25168 0.26004 0.27138 0.27406 Eigenvalues --- 0.28461 0.30037 0.30654 0.30794 0.31796 Eigenvalues --- 0.32289 0.33180 0.34407 0.34789 0.34995 Eigenvalues --- 0.35064 0.35216 0.35226 0.35342 0.35423 Eigenvalues --- 0.35441 0.35500 0.35580 0.35719 0.35781 Eigenvalues --- 0.35984 0.36062 0.36435 0.40375 0.40518 Eigenvalues --- 0.42140 0.42558 0.43770 0.45834 0.46520 Eigenvalues --- 0.46689 0.47857 0.48635 0.48940 0.49884 Eigenvalues --- 0.50505 0.50949 0.51724 0.52425 0.53510 Eigenvalues --- 0.54576 0.56829 0.57400 0.58187 0.60986 Eigenvalues --- 0.64667 0.67540 1.28479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.50263997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73927 0.26073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 -0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.975045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727229 5.241079 7.313620 2 9 0 -1.081355 8.017168 3.886922 3 9 0 3.942465 9.708325 4.066157 4 8 0 3.113862 5.632728 4.849603 5 1 0 3.282117 5.418398 3.910311 6 7 0 5.206234 7.486943 0.927393 7 7 0 4.349404 6.049170 2.434137 8 7 0 4.957283 7.084197 3.061981 9 7 0 2.067192 7.504667 8.473890 10 7 0 -0.540615 9.411113 15.373803 11 6 0 4.522807 6.339687 1.157275 12 6 0 5.457082 7.928632 2.149178 13 6 0 4.960866 7.154010 4.513239 14 6 0 3.562655 6.916474 5.053996 15 6 0 2.450284 8.030526 4.955655 16 6 0 1.092429 7.559628 4.617352 17 6 0 0.153121 8.435573 4.211315 18 6 0 0.395701 9.854150 4.353595 19 6 0 1.685415 10.264663 4.333184 20 6 0 2.693485 9.394607 4.472778 21 6 0 3.119557 7.537858 6.307042 22 6 0 2.338273 6.871689 7.369265 23 6 0 1.066936 5.465423 8.879555 24 6 0 1.346014 6.720197 9.346121 25 6 0 0.942468 7.281828 10.650000 26 6 0 0.409338 6.470501 11.659576 27 6 0 0.024162 7.012979 12.874870 28 6 0 0.174513 8.386493 13.099238 29 6 0 0.712660 9.206923 12.101753 30 6 0 1.092227 8.653155 10.889180 31 6 0 -0.220890 8.953122 14.357183 32 1 0 4.143323 5.700723 0.373287 33 1 0 5.982898 8.833411 2.414361 34 1 0 0.856107 6.508086 4.713498 35 1 0 -0.443159 10.491898 4.627546 36 1 0 3.765466 8.310105 6.711940 37 1 0 0.508875 4.673432 9.356974 38 1 0 0.301236 5.402492 11.506968 39 1 0 -0.386326 6.377567 13.651166 40 1 0 0.829762 10.270162 12.277720 41 1 0 1.509342 9.282311 10.112176 42 1 0 5.360762 8.120024 4.807261 43 1 0 5.603795 6.363879 4.908936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228487 0.000000 3 F 5.950594 5.303858 0.000000 4 O 2.854386 4.920585 4.232122 0.000000 5 H 3.745882 5.078784 4.343250 0.978016 0.000000 6 N 7.611260 6.969486 4.047652 4.816624 4.108395 7 N 5.598050 5.956236 4.027221 2.744897 1.927710 8 N 5.648607 6.165721 2.987352 2.949670 2.510126 9 N 2.566248 5.587153 5.272652 4.211310 5.162830 10 N 9.354082 11.583778 12.167547 11.763936 12.726614 11 C 6.850020 6.455351 4.488442 4.014748 3.157102 12 C 6.914203 6.766000 3.022611 4.249017 3.759433 13 C 4.685920 6.135614 2.785956 2.416375 2.488789 14 C 3.358815 4.913290 2.985719 1.375207 1.905505 15 C 3.723415 3.689830 2.415123 2.490185 2.933924 16 C 3.612271 2.338420 3.611568 2.802333 3.143169 17 C 4.723018 1.343215 4.000012 4.126661 4.357128 18 C 5.640490 2.402910 3.561379 5.045277 5.310725 19 C 5.841330 3.592408 2.339892 4.874625 5.120016 20 C 5.124044 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871795 3.226403 2.398683 3.203569 22 C 1.742228 5.013251 4.640093 2.912947 3.868754 23 C 1.714196 6.004410 7.031336 4.523097 5.440829 24 C 2.542474 6.113682 6.599128 4.952429 5.915337 25 C 3.988977 7.097592 7.631177 6.409297 7.373584 26 C 4.704854 8.064025 8.979227 7.375097 8.331320 27 C 6.080096 9.111190 10.010566 8.709550 9.670589 28 C 6.765938 9.304857 9.876298 9.180385 10.144120 29 C 6.299482 8.492199 8.674898 8.434117 9.383750 30 C 4.982982 7.359385 7.469329 7.048863 7.997742 31 C 8.196719 10.547168 11.126953 10.608471 11.571623 32 H 7.363220 6.708861 5.453302 4.593672 3.651291 33 H 7.417433 7.262119 2.767177 4.940258 4.603738 34 H 3.020727 2.591199 4.492904 2.425332 2.778140 35 H 6.284638 2.660847 4.490306 6.026047 6.335023 36 H 3.733008 5.617670 2.997752 3.325844 4.055210 37 H 2.445794 6.605367 8.070467 5.293638 6.157271 38 H 4.432119 8.173934 9.336189 7.230794 8.160582 39 H 6.776666 9.925311 11.031989 9.501243 10.452834 40 H 7.123160 8.895720 8.799679 9.049853 9.978336 41 H 4.920462 6.860473 6.531150 6.602168 7.519022 42 H 5.269984 6.508339 2.254662 3.352163 3.524780 43 H 4.697973 6.961977 3.828265 2.595741 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173341 6.618578 6.149648 0.000000 10 N 15.666125 14.235516 13.682923 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400700 12 C 1.323167 2.200120 1.340179 7.188398 14.596603 13 C 3.609618 2.432535 1.452941 4.917628 12.381949 14 C 4.478352 2.869643 2.437466 3.778631 11.382375 15 C 4.910971 3.726994 3.281247 3.577885 10.926541 16 C 5.526705 4.201880 4.193126 3.978199 11.036126 17 C 6.100655 5.144130 5.121245 4.764430 11.226490 18 C 6.362685 5.813258 5.490805 5.028994 11.068783 19 C 5.631280 5.336066 4.736712 4.990869 11.295088 20 C 4.745824 4.253243 3.528899 4.469117 11.370665 21 C 5.770393 4.327599 3.756789 2.409108 9.955506 22 C 7.078238 5.392279 5.045499 1.301669 8.877460 23 C 9.190060 7.256636 7.183271 2.307292 7.767108 24 C 9.293233 7.566119 7.257008 1.377055 6.865373 25 C 10.618421 8.979258 8.586957 2.459699 5.389592 26 C 11.799285 10.040437 9.745720 3.737189 4.831676 27 C 13.031529 11.342203 10.983331 4.876922 3.509229 28 C 13.201561 11.689190 11.194524 5.074810 2.595169 29 C 12.166218 10.800931 10.209812 4.230109 3.509801 30 C 10.840770 9.427496 8.869347 2.846613 4.832445 31 C 14.558936 13.095020 12.565346 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146881 33 H 2.151106 3.228110 2.128626 7.335953 14.520231 34 H 5.849476 4.196334 4.458594 4.074364 11.136449 35 H 7.391653 6.893297 6.574815 5.479031 10.800909 36 H 6.017839 4.873645 4.030568 2.576302 9.735626 37 H 10.051809 8.035421 8.076327 3.350236 7.729766 38 H 11.846154 9.956009 9.789009 4.091126 5.632954 39 H 13.942806 12.180177 11.882100 5.839032 3.491947 40 H 12.479172 11.273898 10.588515 4.862954 3.493082 41 H 10.062336 8.801786 8.150169 2.480967 5.648330 42 H 3.934214 3.308021 2.069235 4.966934 12.171482 43 H 4.155961 2.792341 2.085205 5.149549 12.512109 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612656 1.517840 0.000000 15 C 4.645641 4.114308 2.695744 1.577388 0.000000 16 C 5.022736 5.027747 3.891038 2.589657 1.476470 17 C 5.728355 5.713265 4.984774 3.826577 2.448481 18 C 6.292926 5.846764 5.306315 4.376083 2.812364 19 C 5.791600 4.944937 4.520748 3.905633 2.442102 20 C 4.865338 3.896879 3.187935 2.689687 1.467322 21 C 5.470359 4.785871 2.599132 1.467167 1.586473 22 C 6.606363 6.171985 3.887748 2.619463 2.679732 23 C 8.505350 8.404686 6.089231 4.792605 4.887780 24 C 8.791700 8.375988 6.050793 4.834704 4.713021 25 C 10.189126 9.646972 7.336464 6.189841 5.937981 26 C 11.279896 10.865244 8.500219 7.333211 7.179255 27 C 12.569533 12.058006 9.711221 8.584657 8.344785 28 C 12.872744 12.166305 9.906945 8.852479 8.463083 29 C 11.938168 11.099429 8.935729 7.939742 7.447816 30 C 10.575017 9.796148 7.606998 6.570270 6.118717 31 C 14.267805 13.502752 11.269012 10.247557 9.817081 32 H 1.080241 3.137408 4.463141 4.870756 5.412252 33 H 3.151316 1.079551 2.875800 4.062007 4.425174 34 H 5.110751 5.455516 4.160093 2.758282 2.217626 35 H 7.344689 6.893873 6.352799 5.386285 3.812876 36 H 5.942257 4.881176 2.756778 2.175344 2.211878 37 H 9.280254 9.329169 7.031022 5.733448 5.866069 38 H 11.216779 10.978723 8.584417 7.387140 7.378663 39 H 13.423797 12.994111 10.615886 9.476086 9.294651 40 H 12.359268 11.379025 9.330787 8.420102 7.826538 41 H 9.895972 8.990352 6.913088 5.949661 5.389067 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175884 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741351 4.074378 3.659009 2.644538 22 C 3.098131 4.146476 4.665075 4.599596 3.857581 23 C 4.748970 5.607968 6.340015 6.639631 6.124037 24 C 4.809388 5.543621 5.970768 6.148818 5.719932 25 C 6.040903 6.588692 6.823526 7.025058 6.759288 26 C 7.158613 7.707383 8.051498 8.348656 8.088126 27 C 8.344258 8.780524 8.990129 9.289436 9.131955 28 C 8.571386 8.888084 8.870693 9.091427 9.043081 29 C 7.672944 7.947772 7.781601 7.900362 7.884171 30 C 6.366445 6.747083 6.681422 6.777160 6.654621 31 C 9.926275 10.165942 10.062991 10.287598 10.314550 32 H 5.547574 6.175077 6.865747 6.523163 5.705492 33 H 5.512929 6.113396 6.001609 4.919220 3.920748 34 H 1.082050 2.112246 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477879 4.395213 4.393311 3.715560 2.709084 37 H 5.579846 6.384205 7.203225 7.608191 7.135642 38 H 7.262647 7.902409 8.425967 8.776094 8.434433 39 H 9.230048 9.676630 9.957058 10.306619 10.140541 40 H 8.130020 8.300027 7.946901 7.990483 8.072000 41 H 5.773608 6.113629 5.893085 5.864534 5.763472 42 H 4.309151 5.251118 5.278716 4.281636 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492889 5.521991 4.950444 3.765428 2.422063 30 C 5.133219 4.137155 3.768404 2.486316 1.400062 31 C 8.829854 7.727398 6.620193 5.705425 4.229637 32 H 6.295444 7.319363 9.048542 9.453889 10.879164 33 H 5.003014 6.456216 8.792540 8.603236 9.779525 34 H 2.953476 3.063024 4.299723 4.663281 5.987336 35 H 4.923415 5.325346 6.754660 6.300145 6.963797 36 H 1.085130 2.130258 4.480272 3.914137 4.953281 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288239 4.840315 2.737437 2.738096 2.162747 39 H 8.220319 6.865120 5.070725 4.653150 3.404464 40 H 6.953966 6.157772 5.889762 4.632822 3.404749 41 H 4.484970 3.744568 4.035309 2.679169 2.147681 42 H 2.758852 4.154233 6.485941 6.219242 7.373025 43 H 3.082915 4.120040 6.095583 6.159893 7.451874 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912831 13.227967 13.598332 12.712978 11.340637 33 H 11.050879 12.175499 12.169785 11.034514 9.786404 34 H 6.960532 8.219187 8.620534 7.867058 6.541874 35 H 8.145418 8.963238 8.751218 7.671431 6.704211 36 H 6.255145 7.325408 7.327916 6.258913 4.971239 37 H 2.922557 4.252531 5.282343 5.303572 4.304201 38 H 1.084259 2.131102 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736076 9.783919 8.717558 7.449454 43 H 8.518503 9.747295 10.032404 9.151105 7.833157 31 32 33 34 35 31 C 0.000000 32 H 15.005792 0.000000 33 H 13.458541 4.166984 0.000000 34 H 10.006936 5.504095 6.080885 0.000000 35 H 9.853074 7.879715 6.995926 4.191210 0.000000 36 H 8.646053 6.865142 4.864159 3.963006 5.178557 37 H 6.621962 9.745316 9.770887 5.004837 7.558334 38 H 4.582937 11.781742 11.257353 6.905176 8.589682 39 H 2.675689 14.045565 13.147774 9.024554 9.917493 40 H 2.676308 13.174787 11.220737 8.448157 7.758522 41 H 4.595884 10.705681 8.914627 6.104815 5.946136 42 H 11.092786 5.195700 2.573314 4.785296 6.272447 43 H 11.397390 4.810912 3.530611 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591464 2.279718 0.000000 39 H 8.314141 4.705904 2.453792 0.000000 40 H 6.590758 6.321163 4.956572 4.303199 0.000000 41 H 4.194864 4.776299 4.296273 4.955355 2.475330 42 H 2.491767 7.491308 8.824390 10.690175 8.997823 43 H 3.227705 6.971432 8.519121 10.597562 9.609861 41 42 43 41 H 0.000000 42 H 6.657813 0.000000 43 H 7.235711 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258683 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8803250004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8461767943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2680 631. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1879 5. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 2 cycles NFock= 2 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 0.000001359 -0.000000252 -0.000000130 2 9 -0.000000393 -0.000001681 0.000000035 3 9 -0.000001094 0.000001191 -0.000000004 4 8 0.000001092 0.000000632 -0.000000095 5 1 0.000001190 0.000000777 -0.000000140 6 7 0.000000053 0.000001980 0.000000009 7 7 0.000000729 0.000001463 -0.000000095 8 7 0.000000319 0.000001791 -0.000000004 9 7 0.000000068 -0.000000174 -0.000000116 10 7 -0.000001022 -0.000001941 0.000000101 11 6 0.000000684 0.000001675 -0.000000118 12 6 -0.000000170 0.000002057 -0.000000060 13 6 0.000000206 0.000001665 0.000000015 14 6 0.000000347 0.000001036 -0.000000027 15 6 -0.000000367 0.000000005 0.000000021 16 6 0.000000022 -0.000000411 -0.000000045 17 6 -0.000000203 -0.000001045 0.000000120 18 6 -0.000001378 -0.000000813 0.000000147 19 6 -0.000001655 0.000000019 0.000000134 20 6 -0.000000972 0.000000266 0.000000181 21 6 -0.000000018 0.000000571 -0.000000032 22 6 0.000000425 0.000000134 0.000000040 23 6 0.000001182 -0.000000794 -0.000000104 24 6 0.000000547 -0.000000505 -0.000000074 25 6 0.000000185 -0.000000897 0.000000030 26 6 0.000000674 -0.000001269 -0.000000005 27 6 0.000000386 -0.000001464 -0.000000007 28 6 -0.000000437 -0.000001407 0.000000071 29 6 -0.000000955 -0.000001103 0.000000119 30 6 -0.000000599 -0.000000750 0.000000057 31 6 -0.000000692 -0.000001762 0.000000026 32 1 0.000001016 0.000001459 -0.000000093 33 1 -0.000000698 0.000002348 0.000000055 34 1 0.000000609 -0.000000543 -0.000000063 35 1 -0.000001589 -0.000001372 0.000000197 36 1 -0.000000412 0.000000894 0.000000030 37 1 0.000001631 -0.000001070 -0.000000130 38 1 0.000001284 -0.000001287 -0.000000098 39 1 0.000000735 -0.000001790 -0.000000048 40 1 -0.000001517 -0.000001028 0.000000116 41 1 -0.000000957 -0.000000533 0.000000066 42 1 -0.000000301 0.000001897 0.000000009 43 1 0.000000687 0.000002031 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000069 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 103 DE= 2.96D-11 DEPred=-5.98D-12 R=-4.95D+00 Trust test=-4.95D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00161 0.00239 0.00288 0.00792 0.01078 Eigenvalues --- 0.01209 0.01453 0.01542 0.01564 0.01809 Eigenvalues --- 0.01864 0.01910 0.01972 0.02046 0.02091 Eigenvalues --- 0.02102 0.02119 0.02151 0.02161 0.02192 Eigenvalues --- 0.02207 0.02212 0.02225 0.02278 0.02382 Eigenvalues --- 0.02439 0.02513 0.02568 0.02595 0.02704 Eigenvalues --- 0.02755 0.03542 0.04408 0.05382 0.05555 Eigenvalues --- 0.05814 0.05885 0.06636 0.06913 0.07566 Eigenvalues --- 0.07631 0.08309 0.09038 0.10097 0.12308 Eigenvalues --- 0.13023 0.14002 0.15621 0.15859 0.15961 Eigenvalues --- 0.15988 0.16002 0.16008 0.16037 0.16089 Eigenvalues --- 0.16519 0.17655 0.18166 0.19272 0.21171 Eigenvalues --- 0.21934 0.22206 0.22825 0.22979 0.23879 Eigenvalues --- 0.24127 0.24278 0.24385 0.24858 0.24989 Eigenvalues --- 0.25012 0.25113 0.25984 0.27095 0.27456 Eigenvalues --- 0.28404 0.29678 0.30490 0.30752 0.31737 Eigenvalues --- 0.32207 0.33172 0.34363 0.34788 0.34991 Eigenvalues --- 0.35049 0.35214 0.35225 0.35342 0.35423 Eigenvalues --- 0.35437 0.35490 0.35580 0.35713 0.35775 Eigenvalues --- 0.35984 0.36061 0.36380 0.40288 0.40654 Eigenvalues --- 0.42132 0.42555 0.43448 0.45824 0.46348 Eigenvalues --- 0.46644 0.47834 0.48461 0.48765 0.49825 Eigenvalues --- 0.50336 0.50856 0.51642 0.52415 0.53501 Eigenvalues --- 0.54624 0.56817 0.57277 0.58139 0.61004 Eigenvalues --- 0.64688 0.67259 1.28388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.31705887D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36544 0.63456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.224659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727236 5.241077 7.313622 2 9 0 -1.081360 8.017171 3.886941 3 9 0 3.942461 9.708322 4.066146 4 8 0 3.113863 5.632727 4.849601 5 1 0 3.282113 5.418399 3.910308 6 7 0 5.206241 7.486941 0.927390 7 7 0 4.349395 6.049176 2.434132 8 7 0 4.957282 7.084197 3.061978 9 7 0 2.067196 7.504666 8.473889 10 7 0 -0.540628 9.411119 15.373795 11 6 0 4.522803 6.339692 1.157271 12 6 0 5.457091 7.928627 2.149176 13 6 0 4.960867 7.154009 4.513236 14 6 0 3.562656 6.916473 5.053994 15 6 0 2.450285 8.030524 4.955655 16 6 0 1.092429 7.559627 4.617356 17 6 0 0.153119 8.435574 4.211329 18 6 0 0.395699 9.854150 4.353613 19 6 0 1.685413 10.264662 4.333195 20 6 0 2.693485 9.394606 4.472779 21 6 0 3.119561 7.537856 6.307042 22 6 0 2.338278 6.871687 7.369265 23 6 0 1.066943 5.465420 8.879556 24 6 0 1.346019 6.720196 9.346121 25 6 0 0.942470 7.281828 10.649999 26 6 0 0.409339 6.470502 11.659575 27 6 0 0.024159 7.012981 12.874868 28 6 0 0.174507 8.386496 13.099233 29 6 0 0.712655 9.206924 12.101748 30 6 0 1.092226 8.653156 10.889176 31 6 0 -0.220900 8.953126 14.357176 32 1 0 4.143314 5.700731 0.373281 33 1 0 5.982916 8.833402 2.414359 34 1 0 0.856107 6.508085 4.713500 35 1 0 -0.443158 10.491898 4.627573 36 1 0 3.765470 8.310104 6.711939 37 1 0 0.508883 4.673430 9.356976 38 1 0 0.301240 5.402492 11.506969 39 1 0 -0.386329 6.377569 13.651163 40 1 0 0.829754 10.270164 12.277714 41 1 0 1.509341 9.282311 10.112173 42 1 0 5.360763 8.120024 4.807257 43 1 0 5.603796 6.363878 4.908932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228485 0.000000 3 F 5.950597 5.303856 0.000000 4 O 2.854386 4.920587 4.232122 0.000000 5 H 3.745882 5.078785 4.343247 0.978016 0.000000 6 N 7.611264 6.969506 4.047649 4.816627 4.108399 7 N 5.598050 5.956237 4.027210 2.744897 1.927710 8 N 5.648608 6.165728 2.987348 2.949671 2.510128 9 N 2.566248 5.587142 5.272658 4.211310 5.162829 10 N 9.354082 11.583751 12.167553 11.763936 12.726613 11 C 6.850022 6.455360 4.488432 4.014750 3.157104 12 C 6.914206 6.766019 3.022614 4.249020 3.759437 13 C 4.685919 6.135617 2.785957 2.416375 2.488791 14 C 3.358815 4.913291 2.985719 1.375207 1.905504 15 C 3.723416 3.689830 2.415124 2.490184 2.933921 16 C 3.612272 2.338420 3.611566 2.802334 3.143166 17 C 4.723016 1.343215 4.000010 4.126663 4.357128 18 C 5.640487 2.402911 3.561379 5.045278 5.310725 19 C 5.841327 3.592407 2.339892 4.874625 5.120015 20 C 5.124045 4.060786 1.350449 3.804004 4.058704 21 C 2.868269 4.871793 3.226408 2.398683 3.203569 22 C 1.742228 5.013246 4.640097 2.912947 3.868754 23 C 1.714196 6.004402 7.031340 4.523097 5.440828 24 C 2.542474 6.113670 6.599133 4.952429 5.915336 25 C 3.988977 7.097575 7.631183 6.409298 7.373583 26 C 4.704854 8.064007 8.979232 7.375097 8.331320 27 C 6.080096 9.111169 10.010571 8.709551 9.670589 28 C 6.765938 9.304833 9.876303 9.180385 10.144119 29 C 6.299482 8.492176 8.674904 8.434117 9.383748 30 C 4.982982 7.359365 7.469335 7.048863 7.997741 31 C 8.196719 10.547143 11.126958 10.608472 11.571622 32 H 7.363222 6.708868 5.453290 4.593673 3.651292 33 H 7.417438 7.262143 2.767190 4.940262 4.603742 34 H 3.020730 2.591200 4.492902 2.425333 2.778136 35 H 6.284632 2.660848 4.490306 6.026047 6.335023 36 H 3.733008 5.617667 2.997759 3.325844 4.055210 37 H 2.445794 6.605359 8.070471 5.293638 6.157271 38 H 4.432119 8.173919 9.336194 7.230795 8.160583 39 H 6.776666 9.925290 11.031994 9.501243 10.452834 40 H 7.123160 8.895695 8.799685 9.049852 9.978335 41 H 4.920462 6.860453 6.531156 6.602167 7.519020 42 H 5.269983 6.508341 2.254666 3.352163 3.524781 43 H 4.697972 6.961979 3.828267 2.595741 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173345 6.618576 6.149648 0.000000 10 N 15.666128 14.235513 13.682924 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400699 12 C 1.323167 2.200120 1.340179 7.188403 14.596608 13 C 3.609618 2.432535 1.452941 4.917628 12.381951 14 C 4.478355 2.869640 2.437466 3.778631 11.382376 15 C 4.910977 3.726988 3.281247 3.577884 10.926538 16 C 5.526716 4.201876 4.193129 3.978195 11.036116 17 C 6.100672 5.144128 5.121251 4.764420 11.226469 18 C 6.362704 5.813256 5.490811 5.028981 11.068757 19 C 5.631294 5.336062 4.736716 4.990860 11.295071 20 C 4.745831 4.253236 3.528899 4.469116 11.370660 21 C 5.770397 4.327596 3.756790 2.409108 9.955506 22 C 7.078242 5.392277 5.045500 1.301669 8.877461 23 C 9.190064 7.256635 7.183272 2.307292 7.767107 24 C 9.293237 7.566117 7.257009 1.377055 6.865373 25 C 10.618425 8.979256 8.586958 2.459699 5.389592 26 C 11.799289 10.040436 9.745721 3.737189 4.831676 27 C 13.031532 11.342202 10.983332 4.876922 3.509229 28 C 13.201564 11.689188 11.194526 5.074810 2.595169 29 C 12.166221 10.800928 10.209813 4.230109 3.509801 30 C 10.840773 9.427493 8.869348 2.846613 4.832445 31 C 14.558939 13.095018 12.565348 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146878 33 H 2.151106 3.228110 2.128626 7.335959 14.520239 34 H 5.849484 4.196329 4.458595 4.074363 11.136442 35 H 7.391673 6.893296 6.574821 5.479012 10.800873 36 H 6.017842 4.873642 4.030568 2.576302 9.735629 37 H 10.051814 8.035420 8.076328 3.350237 7.729765 38 H 11.846158 9.956009 9.789011 4.091126 5.632954 39 H 13.942810 12.180176 11.882102 5.839032 3.491947 40 H 12.479175 11.273895 10.588515 4.862954 3.493082 41 H 10.062338 8.801782 8.150169 2.480967 5.648330 42 H 3.934214 3.308020 2.069235 4.966934 12.171485 43 H 4.155959 2.792345 2.085205 5.149550 12.512113 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054505 3.612660 1.517840 0.000000 15 C 4.645640 4.114316 2.695744 1.577387 0.000000 16 C 5.022738 5.027759 3.891039 2.589657 1.476470 17 C 5.728362 5.713282 4.984776 3.826577 2.448481 18 C 6.292933 5.846783 5.306316 4.376082 2.812363 19 C 5.791603 4.944952 4.520749 3.905632 2.442101 20 C 4.865336 3.896889 3.187935 2.689687 1.467322 21 C 5.470359 4.785875 2.599132 1.467167 1.586473 22 C 6.606364 6.171989 3.887748 2.619463 2.679732 23 C 8.505352 8.404690 6.089230 4.792605 4.887780 24 C 8.791701 8.375992 6.050793 4.834704 4.713020 25 C 10.189126 9.646976 7.336465 6.189841 5.937980 26 C 11.279898 10.865249 8.500221 7.333212 7.179253 27 C 12.569534 12.058011 9.711223 8.584657 8.344783 28 C 12.872744 12.166310 9.906947 8.852479 8.463081 29 C 11.938167 11.099433 8.935731 7.939743 7.447813 30 C 10.575016 9.796152 7.606999 6.570270 6.118714 31 C 14.267805 13.502757 11.269014 10.247558 9.817077 32 H 1.080241 3.137408 4.463142 4.870756 5.412248 33 H 3.151316 1.079551 2.875800 4.062012 4.425187 34 H 5.110752 5.455525 4.160094 2.758283 2.217626 35 H 7.344697 6.893892 6.352799 5.386283 3.812875 36 H 5.942256 4.881179 2.756777 2.175344 2.211878 37 H 9.280256 9.329173 7.031021 5.733449 5.866068 38 H 11.216781 10.978727 8.584418 7.387141 7.378662 39 H 13.423798 12.994116 10.615888 9.476087 9.294649 40 H 12.359266 11.379030 9.330789 8.420102 7.826534 41 H 9.895970 8.990356 6.913088 5.949661 5.389064 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904368 3.175880 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639086 3.741348 4.074374 3.659006 2.644538 22 C 3.098129 4.146471 4.665067 4.599591 3.857580 23 C 4.748968 5.607962 6.340006 6.639625 6.124037 24 C 4.809383 5.543611 5.970755 6.148809 5.719930 25 C 6.040897 6.588678 6.823509 7.025046 6.759285 26 C 7.158607 7.707369 8.051481 8.348644 8.088124 27 C 8.344250 8.780507 8.990109 9.289422 9.131951 28 C 8.571378 8.888065 8.870671 9.091412 9.043077 29 C 7.672935 7.947753 7.781578 7.900347 7.884167 30 C 6.366438 6.747067 6.681401 6.777146 6.654618 31 C 9.926266 10.165922 10.062967 10.287582 10.314546 32 H 5.547573 6.175081 6.865752 6.523163 5.705488 33 H 5.512945 6.113419 6.001635 4.919244 3.920765 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477879 4.395210 4.393305 3.715556 2.709084 37 H 5.579844 6.384198 7.203216 7.608185 7.135642 38 H 7.262642 7.902398 8.425952 8.776085 8.434432 39 H 9.230041 9.676614 9.957038 10.306606 10.140538 40 H 8.130011 8.300007 7.946876 7.990467 8.071995 41 H 5.773600 6.113613 5.893064 5.864520 5.763469 42 H 4.309151 5.251119 5.278716 4.281635 2.975031 43 H 4.676246 5.872688 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209107 4.270227 2.794424 29 C 6.492889 5.521991 4.950444 3.765428 2.422063 30 C 5.133219 4.137155 3.768404 2.486316 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295444 7.319363 9.048543 9.453889 10.879163 33 H 5.003021 6.456222 8.792545 8.603242 9.779532 34 H 2.953477 3.063025 4.299724 4.663280 5.987333 35 H 4.923408 5.325335 6.754646 6.300126 6.963773 36 H 1.085130 2.130258 4.480272 3.914137 4.953282 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288239 4.840315 2.737437 2.738096 2.162747 39 H 8.220319 6.865120 5.070725 4.653150 3.404464 40 H 6.953966 6.157772 5.889762 4.632822 3.404749 41 H 4.484969 3.744568 4.035309 2.679169 2.147681 42 H 2.758851 4.154232 6.485941 6.219242 7.373026 43 H 3.082915 4.120039 6.095582 6.159893 7.451876 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912831 13.227966 13.598331 12.712975 11.340635 33 H 11.050885 12.175506 12.169793 11.034522 9.786412 34 H 6.960529 8.219183 8.620529 7.867053 6.541869 35 H 8.145393 8.963209 8.751186 7.671398 6.704182 36 H 6.255146 7.325410 7.327918 6.258915 4.971241 37 H 2.922557 4.252530 5.282343 5.303572 4.304201 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736078 9.783921 8.717560 7.449455 43 H 8.518506 9.747298 10.032407 9.151108 7.833159 31 32 33 34 35 31 C 0.000000 32 H 15.005790 0.000000 33 H 13.458549 4.166984 0.000000 34 H 10.006930 5.504094 6.080898 0.000000 35 H 9.853040 7.879721 6.995952 4.191209 0.000000 36 H 8.646055 6.865141 4.864164 3.963006 5.178547 37 H 6.621962 9.745318 9.770892 5.004837 7.558321 38 H 4.582937 11.781743 11.257359 6.905174 8.589660 39 H 2.675689 14.045566 13.147781 9.024550 9.917465 40 H 2.676309 13.174783 11.220745 8.448151 7.758487 41 H 4.595884 10.705677 8.914635 6.104810 5.946107 42 H 11.092789 5.195700 2.573314 4.785296 6.272445 43 H 11.397395 4.810914 3.530605 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591465 2.279718 0.000000 39 H 8.314142 4.705904 2.453792 0.000000 40 H 6.590760 6.321163 4.956572 4.303199 0.000000 41 H 4.194865 4.776299 4.296273 4.955355 2.475330 42 H 2.491767 7.491308 8.824392 10.690177 8.997825 43 H 3.227704 6.971432 8.519123 10.597566 9.609864 41 42 43 41 H 0.000000 42 H 6.657814 0.000000 43 H 7.235712 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258686 0.0643702 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8804949077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8463466978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2630 2502. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1225. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2496 1744. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001297 -0.000000291 -0.000000129 2 9 -0.000000185 -0.000001658 0.000000022 3 9 -0.000001218 0.000001141 0.000000175 4 8 0.000001076 0.000000639 -0.000000137 5 1 0.000001212 0.000000783 -0.000000089 6 7 -0.000000031 0.000002092 -0.000000012 7 7 0.000000992 0.000001372 -0.000000092 8 7 0.000000277 0.000001770 -0.000000035 9 7 0.000000031 -0.000000116 0.000000081 10 7 -0.000000944 -0.000001974 0.000000088 11 6 0.000000697 0.000001587 -0.000000037 12 6 -0.000000309 0.000002132 -0.000000029 13 6 0.000000245 0.000001709 -0.000000083 14 6 0.000000398 0.000000797 -0.000000009 15 6 -0.000000205 0.000000388 0.000000031 16 6 -0.000000025 -0.000000499 0.000000045 17 6 -0.000000635 -0.000000965 0.000000035 18 6 -0.000001234 -0.000000870 0.000000050 19 6 -0.000001374 -0.000000221 0.000000140 20 6 -0.000001120 0.000000487 0.000000093 21 6 0.000000088 0.000000600 -0.000000066 22 6 0.000000363 0.000000036 -0.000000053 23 6 0.000001198 -0.000000665 -0.000000109 24 6 0.000000482 -0.000000613 -0.000000023 25 6 0.000000178 -0.000000877 -0.000000035 26 6 0.000000644 -0.000001215 -0.000000099 27 6 0.000000330 -0.000001616 -0.000000030 28 6 -0.000000391 -0.000001468 -0.000000007 29 6 -0.000000819 -0.000001024 -0.000000005 30 6 -0.000000577 -0.000000843 0.000000048 31 6 -0.000000807 -0.000001649 0.000000254 32 1 0.000001046 0.000001431 -0.000000106 33 1 -0.000000741 0.000002389 0.000000054 34 1 0.000000587 -0.000000674 -0.000000036 35 1 -0.000001673 -0.000001330 0.000000129 36 1 -0.000000404 0.000000907 0.000000042 37 1 0.000001660 -0.000001032 -0.000000155 38 1 0.000001241 -0.000001268 -0.000000098 39 1 0.000000710 -0.000001774 -0.000000037 40 1 -0.000001472 -0.000001013 0.000000164 41 1 -0.000000942 -0.000000538 0.000000106 42 1 -0.000000308 0.000001898 0.000000017 43 1 0.000000660 0.000002033 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000062 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 104 DE= -2.50D-11 DEPred=-1.22D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00070 0.00173 0.00341 0.00954 0.01073 Eigenvalues --- 0.01223 0.01490 0.01551 0.01600 0.01812 Eigenvalues --- 0.01865 0.01914 0.02013 0.02056 0.02097 Eigenvalues --- 0.02105 0.02151 0.02157 0.02183 0.02207 Eigenvalues --- 0.02212 0.02216 0.02222 0.02277 0.02395 Eigenvalues --- 0.02441 0.02527 0.02576 0.02644 0.02743 Eigenvalues --- 0.02815 0.03556 0.04870 0.05402 0.05502 Eigenvalues --- 0.05851 0.06002 0.06662 0.07084 0.07638 Eigenvalues --- 0.07778 0.08284 0.09023 0.10101 0.12393 Eigenvalues --- 0.13020 0.14285 0.15632 0.15862 0.15967 Eigenvalues --- 0.15996 0.16002 0.16009 0.16041 0.16092 Eigenvalues --- 0.16541 0.17735 0.18170 0.19366 0.21213 Eigenvalues --- 0.21952 0.22299 0.22847 0.22979 0.23885 Eigenvalues --- 0.24149 0.24305 0.24481 0.24849 0.24994 Eigenvalues --- 0.25017 0.25159 0.25991 0.27128 0.27340 Eigenvalues --- 0.28357 0.29907 0.30592 0.30653 0.31808 Eigenvalues --- 0.32348 0.33198 0.34405 0.34804 0.34988 Eigenvalues --- 0.35089 0.35220 0.35226 0.35343 0.35419 Eigenvalues --- 0.35436 0.35486 0.35583 0.35725 0.35773 Eigenvalues --- 0.35983 0.36064 0.36371 0.40346 0.40967 Eigenvalues --- 0.42133 0.42555 0.43613 0.45835 0.46528 Eigenvalues --- 0.46686 0.47845 0.48584 0.48900 0.49918 Eigenvalues --- 0.50548 0.50843 0.51629 0.52428 0.53550 Eigenvalues --- 0.54523 0.56831 0.57356 0.58153 0.60986 Eigenvalues --- 0.64707 0.67433 1.28420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-9.00619616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66507 0.33493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59877 0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73289 0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 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-0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.954090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727229 5.241079 7.313621 2 9 0 -1.081350 8.017177 3.886914 3 9 0 3.942475 9.708325 4.066171 4 8 0 3.113858 5.632729 4.849602 5 1 0 3.282116 5.418396 3.910311 6 7 0 5.206221 7.486946 0.927394 7 7 0 4.349408 6.049163 2.434138 8 7 0 4.957281 7.084194 3.061982 9 7 0 2.067192 7.504667 8.473890 10 7 0 -0.540617 9.411112 15.373803 11 6 0 4.522804 6.339684 1.157276 12 6 0 5.457070 7.928635 2.149178 13 6 0 4.960867 7.154005 4.513240 14 6 0 3.562655 6.916472 5.053997 15 6 0 2.450286 8.030529 4.955658 16 6 0 1.092431 7.559633 4.617352 17 6 0 0.153127 8.435580 4.211310 18 6 0 0.395709 9.854155 4.353588 19 6 0 1.685424 10.264667 4.333182 20 6 0 2.693491 9.394609 4.472783 21 6 0 3.119559 7.537856 6.307044 22 6 0 2.338273 6.871688 7.369266 23 6 0 1.066936 5.465422 8.879555 24 6 0 1.346014 6.720197 9.346122 25 6 0 0.942467 7.281827 10.650001 26 6 0 0.409349 6.470498 11.659581 27 6 0 0.024172 7.012976 12.874875 28 6 0 0.174511 8.386492 13.099238 29 6 0 0.712647 9.206924 12.101749 30 6 0 1.092215 8.653157 10.889176 31 6 0 -0.220892 8.953121 14.357183 32 1 0 4.143323 5.700718 0.373287 33 1 0 5.982880 8.833418 2.414360 34 1 0 0.856105 6.508092 4.713500 35 1 0 -0.443151 10.491907 4.627532 36 1 0 3.765469 8.310102 6.711942 37 1 0 0.508875 4.673432 9.356976 38 1 0 0.301257 5.402488 11.506976 39 1 0 -0.386306 6.377562 13.651174 40 1 0 0.829740 10.270165 12.277713 41 1 0 1.509321 9.282314 10.112169 42 1 0 5.360766 8.120017 4.807262 43 1 0 5.603793 6.363870 4.908934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228495 0.000000 3 F 5.950592 5.303860 0.000000 4 O 2.854386 4.920582 4.232122 0.000000 5 H 3.745883 5.078783 4.343254 0.978016 0.000000 6 N 7.611256 6.969466 4.047654 4.816620 4.108391 7 N 5.598052 5.956238 4.027232 2.744899 1.927710 8 N 5.648606 6.165714 2.987355 2.949669 2.510124 9 N 2.566248 5.587158 5.272645 4.211309 5.162830 10 N 9.354081 11.583785 12.167539 11.763936 12.726615 11 C 6.850019 6.455342 4.488451 4.014746 3.157100 12 C 6.914198 6.765980 3.022607 4.249013 3.759429 13 C 4.685919 6.135611 2.785955 2.416374 2.488787 14 C 3.358814 4.913289 2.985717 1.375207 1.905505 15 C 3.723417 3.689829 2.415123 2.490185 2.933927 16 C 3.612275 2.338420 3.611569 2.802332 3.143171 17 C 4.723025 1.343215 4.000013 4.126659 4.357129 18 C 5.640498 2.402910 3.561380 5.045276 5.310725 19 C 5.841336 3.592409 2.339892 4.874625 5.120018 20 C 5.124045 4.060786 1.350449 3.804004 4.058709 21 C 2.868269 4.871797 3.226398 2.398683 3.203570 22 C 1.742228 5.013256 4.640088 2.912947 3.868755 23 C 1.714196 6.004420 7.031332 4.523097 5.440829 24 C 2.542474 6.113690 6.599122 4.952429 5.915337 25 C 3.988977 7.097599 7.631170 6.409297 7.373584 26 C 4.704853 8.064040 8.979219 7.375096 8.331320 27 C 6.080096 9.111205 10.010558 8.709549 9.670589 28 C 6.765938 9.304864 9.876289 9.180385 10.144120 29 C 6.299482 8.492199 8.674890 8.434117 9.383750 30 C 4.982982 7.359383 7.469321 7.048864 7.997743 31 C 8.196719 10.547176 11.126944 10.608471 11.571624 32 H 7.363220 6.708856 5.453315 4.593671 3.651290 33 H 7.417427 7.262093 2.767163 4.940253 4.603734 34 H 3.020730 2.591199 4.492906 2.425331 2.778143 35 H 6.284650 2.660846 4.490306 6.026047 6.335024 36 H 3.733008 5.617672 2.997743 3.325844 4.055210 37 H 2.445794 6.605378 8.070464 5.293638 6.157272 38 H 4.432119 8.173956 9.336182 7.230793 8.160582 39 H 6.776666 9.925331 11.031981 9.501242 10.452834 40 H 7.123159 8.895714 8.799671 9.049853 9.978337 41 H 4.920461 6.860463 6.531142 6.602168 7.519023 42 H 5.269983 6.508339 2.254660 3.352163 3.524778 43 H 4.697971 6.961974 3.828264 2.595741 2.698398 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173337 6.618581 6.149647 0.000000 10 N 15.666120 14.235519 13.682923 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805130 15.400700 12 C 1.323167 2.200121 1.340179 7.188393 14.596599 13 C 3.609618 2.432534 1.452940 4.917628 12.381950 14 C 4.478349 2.869646 2.437465 3.778631 11.382375 15 C 4.910965 3.727001 3.281247 3.577884 10.926540 16 C 5.526694 4.201886 4.193123 3.978199 11.036126 17 C 6.100637 5.144133 5.121240 4.764434 11.226496 18 C 6.362666 5.813260 5.490799 5.029000 11.068792 19 C 5.631265 5.336072 4.736709 4.990873 11.295093 20 C 4.745817 4.253251 3.528898 4.469116 11.370663 21 C 5.770389 4.327602 3.756789 2.409108 9.955506 22 C 7.078233 5.392282 5.045499 1.301669 8.877460 23 C 9.190056 7.256637 7.183270 2.307292 7.767107 24 C 9.293228 7.566121 7.257008 1.377055 6.865373 25 C 10.618416 8.979260 8.586956 2.459699 5.389592 26 C 11.799279 10.040438 9.745718 3.737188 4.831676 27 C 13.031523 11.342204 10.983329 4.876921 3.509229 28 C 13.201556 11.689193 11.194524 5.074810 2.595169 29 C 12.166214 10.800935 10.209813 4.230110 3.509801 30 C 10.840766 9.427500 8.869348 2.846614 4.832445 31 C 14.558931 13.095023 12.565346 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146882 33 H 2.151106 3.228110 2.128627 7.335945 14.520224 34 H 5.849467 4.196341 4.458593 4.074362 11.136446 35 H 7.391632 6.893300 6.574810 5.479042 10.800925 36 H 6.017836 4.873647 4.030567 2.576303 9.735628 37 H 10.051805 8.035423 8.076326 3.350237 7.729765 38 H 11.846148 9.956009 9.789005 4.091124 5.632954 39 H 13.942800 12.180178 11.882097 5.839031 3.491946 40 H 12.479168 11.273903 10.588518 4.862955 3.493083 41 H 10.062331 8.801791 8.150172 2.480969 5.648330 42 H 3.934214 3.308021 2.069235 4.966936 12.171485 43 H 4.155963 2.792336 2.085204 5.149551 12.512112 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612652 1.517840 0.000000 15 C 4.645642 4.114299 2.695746 1.577389 0.000000 16 C 5.022734 5.027734 3.891037 2.589656 1.476470 17 C 5.728349 5.713247 4.984772 3.826577 2.448481 18 C 6.292919 5.846745 5.306314 4.376083 2.812364 19 C 5.791597 4.944920 4.520749 3.905635 2.442103 20 C 4.865340 3.896869 3.187936 2.689687 1.467322 21 C 5.470359 4.785866 2.599133 1.467167 1.586473 22 C 6.606362 6.171980 3.887748 2.619463 2.679732 23 C 8.505349 8.404681 6.089230 4.792604 4.887781 24 C 8.791700 8.375983 6.050793 4.834703 4.713020 25 C 10.189125 9.646967 7.336464 6.189840 5.937980 26 C 11.279895 10.865238 8.500217 7.333210 7.179255 27 C 12.569532 12.058001 9.711220 8.584655 8.344786 28 C 12.872744 12.166300 9.906946 8.852479 8.463082 29 C 11.938168 11.099425 8.935733 7.939743 7.447813 30 C 10.575016 9.796144 7.607002 6.570271 6.118714 31 C 14.267805 13.502748 11.269013 10.247557 9.817079 32 H 1.080241 3.137409 4.463141 4.870757 5.412255 33 H 3.151316 1.079551 2.875801 4.062001 4.425160 34 H 5.110751 5.455507 4.160093 2.758283 2.217626 35 H 7.344681 6.893853 6.352800 5.386287 3.812877 36 H 5.942257 4.881172 2.756778 2.175343 2.211878 37 H 9.280253 9.329165 7.031021 5.733448 5.866070 38 H 11.216777 10.978716 8.584412 7.387138 7.378665 39 H 13.423796 12.994105 10.615883 9.476084 9.294652 40 H 12.359268 11.379022 9.330793 8.420104 7.826534 41 H 9.895972 8.990349 6.913094 5.949663 5.389062 42 H 4.146585 2.666704 1.086070 2.177752 2.915635 43 H 3.904365 3.175888 1.092814 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338914 0.000000 21 C 2.639087 3.741353 4.074382 3.659013 2.644538 22 C 3.098132 4.146481 4.665081 4.599601 3.857580 23 C 4.748974 5.607976 6.340025 6.639638 6.124038 24 C 4.809389 5.543628 5.970777 6.148824 5.719931 25 C 6.040904 6.588698 6.823535 7.025063 6.759286 26 C 7.158617 7.707395 8.051513 8.348665 8.088127 27 C 8.344262 8.780535 8.990144 9.289444 9.131955 28 C 8.571386 8.888089 8.870702 9.091432 9.043080 29 C 7.672940 7.947771 7.781604 7.900364 7.884167 30 C 6.366441 6.747082 6.681424 6.777161 6.654618 31 C 9.926275 10.165947 10.063000 10.287603 10.314548 32 H 5.547575 6.175075 6.865744 6.523164 5.705498 33 H 5.512911 6.113372 6.001582 4.919195 3.920729 34 H 1.082050 2.112245 3.396710 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160812 3.326640 36 H 3.477879 4.395215 4.393315 3.715564 2.709082 37 H 5.579850 6.384214 7.203235 7.608198 7.135643 38 H 7.262655 7.902426 8.425986 8.776106 8.434435 39 H 9.230054 9.676645 9.957076 10.306630 10.140542 40 H 8.130013 8.300022 7.946899 7.990481 8.071995 41 H 5.773599 6.113621 5.893080 5.864530 5.763466 42 H 4.309151 5.251119 5.278717 4.281638 2.975033 43 H 4.676244 5.872684 6.294017 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093779 4.721070 3.028389 2.508343 1.400615 27 C 7.279651 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492890 5.521991 4.950443 3.765428 2.422063 30 C 5.133220 4.137156 3.768404 2.486315 1.400062 31 C 8.829854 7.727398 6.620192 5.705425 4.229637 32 H 6.295446 7.319364 9.048542 9.453890 10.879164 33 H 5.003006 6.456209 8.792534 8.603229 9.779517 34 H 2.953475 3.063023 4.299724 4.663280 5.987333 35 H 4.923422 5.325355 6.754674 6.300159 6.963812 36 H 1.085130 2.130258 4.480272 3.914137 4.953282 37 H 4.931803 3.482818 1.080098 2.211372 2.943407 38 H 6.288236 4.840313 2.737438 2.738095 2.162747 39 H 8.220317 6.865119 5.070725 4.653150 3.404464 40 H 6.953968 6.157773 5.889761 4.632822 3.404749 41 H 4.484972 3.744569 4.035308 2.679169 2.147681 42 H 2.758853 4.154234 6.485941 6.219243 7.373027 43 H 3.082917 4.120041 6.095582 6.159894 7.451876 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227967 13.598333 12.712979 11.340638 33 H 11.050870 12.175491 12.169778 11.034507 9.786398 34 H 6.960534 8.219188 8.620531 7.867051 6.541866 35 H 8.145440 8.963260 8.751233 7.671439 6.704218 36 H 6.255144 7.325407 7.327917 6.258917 4.971243 37 H 2.922558 4.252531 5.282343 5.303570 4.304200 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736075 9.783921 8.717564 7.449459 43 H 8.518501 9.747293 10.032406 9.151112 7.833164 31 32 33 34 35 31 C 0.000000 32 H 15.005793 0.000000 33 H 13.458533 4.166984 0.000000 34 H 10.006933 5.504098 6.080872 0.000000 35 H 9.853090 7.879710 6.995898 4.191209 0.000000 36 H 8.646055 6.865144 4.864152 3.963005 5.178564 37 H 6.621961 9.745316 9.770881 5.004839 7.558349 38 H 4.582937 11.781742 11.257343 6.905182 8.589708 39 H 2.675690 14.045566 13.147765 9.024557 9.917519 40 H 2.676309 13.174787 11.220731 8.448147 7.758524 41 H 4.595884 10.705681 8.914622 6.104803 5.946134 42 H 11.092789 5.195701 2.573314 4.785297 6.272450 43 H 11.397394 4.810908 3.530619 4.753897 7.327033 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591460 2.279722 0.000000 39 H 8.314138 4.705906 2.453792 0.000000 40 H 6.590763 6.321161 4.956572 4.303199 0.000000 41 H 4.194871 4.776297 4.296273 4.955355 2.475330 42 H 2.491768 7.491308 8.824385 10.690172 8.997831 43 H 3.227706 6.971431 8.519114 10.597558 9.609871 41 42 43 41 H 0.000000 42 H 6.657822 0.000000 43 H 7.235722 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258683 0.0643702 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8803412388 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8461930306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000017 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3269 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3260 344. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001297 -0.000000320 -0.000000102 2 9 -0.000000169 -0.000001631 0.000000098 3 9 -0.000001228 0.000001135 0.000000043 4 8 0.000001145 0.000000570 -0.000000168 5 1 0.000001171 0.000000836 -0.000000030 6 7 0.000000176 0.000002044 -0.000000114 7 7 0.000000585 0.000001546 -0.000000045 8 7 0.000000286 0.000001687 -0.000000082 9 7 0.000000076 -0.000000063 0.000000079 10 7 -0.000001041 -0.000001872 0.000000209 11 6 0.000000769 0.000001717 0.000000054 12 6 -0.000000165 0.000001958 -0.000000165 13 6 0.000000214 0.000001742 -0.000000026 14 6 0.000000216 0.000000804 -0.000000045 15 6 0.000000032 0.000000296 0.000000049 16 6 -0.000000108 -0.000000414 -0.000000088 17 6 -0.000000600 -0.000001152 -0.000000017 18 6 -0.000001190 -0.000000612 0.000000143 19 6 -0.000001490 -0.000000345 0.000000217 20 6 -0.000001132 0.000000513 0.000000029 21 6 0.000000013 0.000000665 -0.000000003 22 6 0.000000412 0.000000014 -0.000000060 23 6 0.000001244 -0.000000695 -0.000000138 24 6 0.000000465 -0.000000654 -0.000000011 25 6 0.000000214 -0.000000840 -0.000000054 26 6 0.000000633 -0.000001260 -0.000000053 27 6 0.000000286 -0.000001373 0.000000056 28 6 -0.000000463 -0.000001387 0.000000127 29 6 -0.000000879 -0.000001107 0.000000203 30 6 -0.000000557 -0.000000828 0.000000078 31 6 -0.000000612 -0.000001921 -0.000000205 32 1 0.000001006 0.000001473 -0.000000078 33 1 -0.000000684 0.000002324 0.000000076 34 1 0.000000608 -0.000000683 -0.000000073 35 1 -0.000001648 -0.000001386 0.000000230 36 1 -0.000000423 0.000000893 0.000000074 37 1 0.000001641 -0.000001025 -0.000000164 38 1 0.000001208 -0.000001270 -0.000000124 39 1 0.000000681 -0.000001761 -0.000000102 40 1 -0.000001451 -0.000001059 0.000000141 41 1 -0.000000902 -0.000000538 0.000000100 42 1 -0.000000307 0.000001933 0.000000028 43 1 0.000000668 0.000002049 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000082 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 105 DE= -5.91D-12 DEPred=-1.95D-11 R= 3.03D-01 Trust test= 3.03D-01 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00065 0.00216 0.00288 0.00855 0.01083 Eigenvalues --- 0.01213 0.01482 0.01552 0.01600 0.01809 Eigenvalues --- 0.01870 0.01920 0.02006 0.02064 0.02096 Eigenvalues --- 0.02103 0.02139 0.02151 0.02164 0.02194 Eigenvalues --- 0.02208 0.02212 0.02226 0.02279 0.02396 Eigenvalues --- 0.02442 0.02513 0.02583 0.02610 0.02760 Eigenvalues --- 0.02788 0.03564 0.04746 0.05388 0.05612 Eigenvalues --- 0.05854 0.05924 0.06714 0.06951 0.07647 Eigenvalues --- 0.07696 0.08328 0.09060 0.10096 0.12296 Eigenvalues --- 0.13066 0.14382 0.15660 0.15858 0.15964 Eigenvalues --- 0.15999 0.16004 0.16009 0.16041 0.16089 Eigenvalues --- 0.16572 0.17681 0.18176 0.19264 0.21196 Eigenvalues --- 0.21932 0.22217 0.22809 0.23004 0.23882 Eigenvalues --- 0.24132 0.24293 0.24493 0.24922 0.24992 Eigenvalues --- 0.25019 0.25185 0.25983 0.27209 0.27497 Eigenvalues --- 0.28578 0.29987 0.30703 0.30891 0.31848 Eigenvalues --- 0.32270 0.33184 0.34396 0.34830 0.34988 Eigenvalues --- 0.35051 0.35224 0.35230 0.35344 0.35421 Eigenvalues --- 0.35441 0.35491 0.35591 0.35739 0.35772 Eigenvalues --- 0.35983 0.36062 0.36434 0.40460 0.40799 Eigenvalues --- 0.42176 0.42559 0.43701 0.45830 0.46470 Eigenvalues --- 0.46668 0.47864 0.48637 0.48881 0.49840 Eigenvalues --- 0.50490 0.50990 0.51713 0.52444 0.53557 Eigenvalues --- 0.54581 0.56848 0.57379 0.58182 0.61022 Eigenvalues --- 0.64757 0.67554 1.28484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.34766896D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.45696054D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00021839 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55197 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00001 0.00001 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00002 -0.00002 2.98082 R22 2.77254 0.00000 0.00000 0.00001 0.00001 2.77255 R23 2.79012 0.00000 0.00000 0.00001 0.00001 2.79013 R24 2.77284 -0.00000 0.00000 0.00001 0.00001 2.77284 R25 2.99800 -0.00000 0.00000 -0.00001 -0.00001 2.99799 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54548 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00001 0.00001 2.73290 R29 2.55798 -0.00000 0.00000 -0.00001 -0.00001 2.55797 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00001 -0.00001 2.53017 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61819 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04715 A1 1.55423 -0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00001 -0.00001 1.86624 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00001 0.00001 2.09529 A7 2.27723 0.00000 0.00000 -0.00001 -0.00001 2.27722 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00411 A23 2.00836 -0.00000 0.00000 -0.00001 -0.00001 2.00835 A24 2.11400 0.00000 0.00000 0.00001 0.00001 2.11401 A25 2.11320 0.00000 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0.00000 2.10259 A63 2.07306 0.00000 0.00000 -0.00001 -0.00001 2.07306 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 -0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 -0.00000 0.00000 0.00001 0.00001 3.14141 D1 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D2 3.13209 0.00000 0.00000 0.00002 0.00002 3.13211 D3 -0.00751 -0.00000 0.00000 -0.00001 -0.00001 -0.00752 D4 3.12303 -0.00000 0.00000 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1.21475 D23 2.27152 0.00000 0.00000 0.00012 0.00012 2.27164 D24 0.11741 0.00000 0.00000 0.00013 0.00013 0.11753 D25 -1.95549 0.00000 0.00000 0.00013 0.00013 -1.95537 D26 -0.00353 -0.00000 0.00000 -0.00001 -0.00001 -0.00354 D27 -3.13013 -0.00000 0.00000 -0.00002 -0.00002 -3.13015 D28 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D29 -3.13479 0.00000 0.00000 -0.00001 -0.00001 -3.13479 D30 1.17766 -0.00000 0.00000 0.00003 0.00003 1.17769 D31 -1.30761 0.00000 0.00000 0.00002 0.00002 -1.30759 D32 -2.61339 -0.00000 0.00000 0.00002 0.00002 -2.61338 D33 -2.99416 0.00000 0.00000 0.00002 0.00002 -2.99413 D34 0.80376 0.00000 0.00000 0.00002 0.00002 0.80378 D35 -0.50202 0.00000 0.00000 0.00001 0.00001 -0.50201 D36 -0.89698 0.00000 0.00000 0.00002 0.00002 -0.89696 D37 2.90093 0.00000 0.00000 0.00002 0.00002 2.90095 D38 1.59515 -0.00000 0.00000 0.00001 0.00001 1.59516 D39 -0.03266 0.00000 0.00000 -0.00002 -0.00002 -0.03268 D40 -2.58361 0.00000 0.00000 -0.00001 -0.00001 -2.58362 D41 2.44270 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0.00002 0.00002 -0.23621 D60 -2.57341 -0.00000 0.00000 0.00001 0.00001 -2.57341 D61 2.28089 -0.00000 0.00000 0.00001 0.00001 2.28090 D62 -0.05630 -0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00001 0.00001 3.12890 D64 -0.20710 -0.00000 0.00000 0.00001 0.00001 -0.20710 D65 -0.02922 0.00000 0.00000 0.00000 0.00000 -0.02922 D66 2.91797 -0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84938 -0.00000 0.00000 0.00001 0.00001 -2.84936 D68 0.46050 -0.00000 0.00000 0.00002 0.00002 0.46053 D69 0.48306 0.00000 0.00000 0.00001 0.00001 0.48307 D70 -2.49025 0.00000 0.00000 0.00003 0.00003 -2.49022 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71213 -0.00000 0.00000 -0.00002 -0.00002 2.71211 D73 2.79425 -0.00000 0.00000 -0.00004 -0.00004 2.79422 D74 -0.24736 -0.00000 0.00000 -0.00003 -0.00003 -0.24738 D75 -0.05141 0.00000 0.00000 -0.00014 -0.00014 -0.05155 D76 3.07332 0.00000 0.00000 -0.00012 -0.00012 3.07319 D77 1.28512 -0.00000 0.00000 -0.00013 -0.00013 1.28498 D78 -1.87334 -0.00000 0.00000 -0.00012 -0.00012 -1.87346 D79 -2.66924 -0.00000 0.00000 -0.00012 -0.00012 -2.66936 D80 0.45548 0.00000 0.00000 -0.00011 -0.00011 0.45538 D81 0.00735 0.00000 0.00000 0.00001 0.00001 0.00736 D82 3.13881 -0.00000 0.00000 0.00002 0.00002 3.13883 D83 -3.12200 0.00000 0.00000 -0.00002 -0.00002 -3.12202 D84 0.00946 -0.00000 0.00000 -0.00001 -0.00001 0.00945 D85 -2.95247 -0.00000 0.00000 -0.00026 -0.00026 -2.95273 D86 0.18973 -0.00000 0.00000 -0.00026 -0.00026 0.18947 D87 0.19968 -0.00000 0.00000 -0.00027 -0.00027 0.19941 D88 -2.94131 -0.00000 0.00000 -0.00027 -0.00027 -2.94158 D89 -3.13200 0.00000 0.00000 -0.00001 -0.00001 -3.13200 D90 0.02182 0.00000 0.00000 -0.00002 -0.00002 0.02179 D91 0.00899 0.00000 0.00000 -0.00001 -0.00001 0.00898 D92 -3.12038 -0.00000 0.00000 -0.00002 -0.00002 -3.12040 D93 3.13399 -0.00000 0.00000 0.00001 0.00001 3.13400 D94 -0.00640 -0.00000 0.00000 0.00001 0.00001 -0.00639 D95 -0.00701 0.00000 0.00000 0.00001 0.00001 -0.00700 D96 3.13579 -0.00000 0.00000 0.00001 0.00001 3.13580 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14021 -0.00000 0.00000 -0.00001 -0.00001 -3.14022 D99 3.12475 0.00000 0.00000 0.00002 0.00002 3.12477 D100 -0.01064 0.00000 0.00000 0.00001 0.00001 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00001 0.00001 3.13398 D104 -0.00442 0.00000 0.00000 0.00001 0.00001 -0.00442 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001271 0.000006 NO RMS Displacement 0.000218 0.000004 NO Predicted change in Energy=-1.881235D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727124 5.241145 7.313588 2 9 0 -1.081403 8.016911 3.886739 3 9 0 3.942304 9.708341 4.066028 4 8 0 3.113926 5.632740 4.849657 5 1 0 3.282169 5.418409 3.910363 6 7 0 5.206411 7.486957 0.927455 7 7 0 4.349429 6.049261 2.434185 8 7 0 4.957326 7.084271 3.062040 9 7 0 2.067148 7.504702 8.473893 10 7 0 -0.540381 9.411074 15.373928 11 6 0 4.522915 6.339741 1.157326 12 6 0 5.457218 7.928659 2.149244 13 6 0 4.960856 7.154115 4.513298 14 6 0 3.562638 6.916524 5.054010 15 6 0 2.450204 8.030494 4.955588 16 6 0 1.092386 7.559508 4.617241 17 6 0 0.153040 8.435392 4.211164 18 6 0 0.395531 9.853987 4.353434 19 6 0 1.685222 10.264561 4.333042 20 6 0 2.693343 9.394574 4.472665 21 6 0 3.119453 7.537929 6.307019 22 6 0 2.338194 6.871743 7.369249 23 6 0 1.066856 5.465472 8.879535 24 6 0 1.345970 6.720230 9.346123 25 6 0 0.942474 7.281844 10.650026 26 6 0 0.409069 6.470563 11.659494 27 6 0 0.023952 7.013026 12.874812 28 6 0 0.174636 8.386482 13.099316 29 6 0 0.713053 9.206865 12.101940 30 6 0 1.092559 8.653113 10.889340 31 6 0 -0.220708 8.953098 14.357285 32 1 0 4.143437 5.700780 0.373332 33 1 0 5.983066 8.833418 2.414433 34 1 0 0.856122 6.507954 4.713396 35 1 0 -0.443368 10.491690 4.627372 36 1 0 3.765298 8.310233 6.711911 37 1 0 0.508804 4.673472 9.356951 38 1 0 0.300688 5.402597 11.506781 39 1 0 -0.386754 6.377647 13.651019 40 1 0 0.830412 10.270059 12.278010 41 1 0 1.509879 9.282237 10.112421 42 1 0 5.360693 8.120156 4.807310 43 1 0 5.603808 6.364024 4.909037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228384 0.000000 3 F 5.950589 5.303839 0.000000 4 O 2.854386 4.920596 4.232117 0.000000 5 H 3.745867 5.078733 4.343216 0.978017 0.000000 6 N 7.611294 6.969563 4.047610 4.816667 4.108447 7 N 5.598044 5.956131 4.027099 2.744897 1.927724 8 N 5.648626 6.165727 2.987307 2.949685 2.510159 9 N 2.566245 5.587281 5.272714 4.211303 5.162819 10 N 9.354089 11.584124 12.167639 11.763930 12.726609 11 C 6.850031 6.455305 4.488332 4.014774 3.157138 12 C 6.914244 6.766109 3.022630 4.249058 3.759486 13 C 4.685946 6.135624 2.785959 2.416375 2.488814 14 C 3.358823 4.913297 2.985716 1.375211 1.905502 15 C 3.723369 3.689833 2.415129 2.490176 2.933880 16 C 3.612199 2.338420 3.611558 2.802334 3.143108 17 C 4.722922 1.343215 3.999998 4.126667 4.357076 18 C 5.640387 2.402912 3.561378 5.045279 5.310682 19 C 5.841243 3.592399 2.339892 4.874614 5.119969 20 C 5.124002 4.060785 1.350446 3.803999 4.058668 21 C 2.868271 4.871794 3.226425 2.398683 3.203561 22 C 1.742227 5.013275 4.640121 2.912942 3.868741 23 C 1.714196 6.004404 7.031358 4.523095 5.440817 24 C 2.542474 6.113788 6.599179 4.952425 5.915327 25 C 3.988979 7.097778 7.631245 6.409293 7.373576 26 C 4.704853 8.064020 8.979292 7.375099 8.331312 27 C 6.080097 9.111260 10.010639 8.709549 9.670581 28 C 6.765946 9.305149 9.876383 9.180381 10.144115 29 C 6.299492 8.492679 8.674988 8.434107 9.383746 30 C 4.982992 7.359843 7.469414 7.048855 7.997739 31 C 8.196726 10.547492 11.127041 10.608466 11.571618 32 H 7.363218 6.708759 5.453165 4.593693 3.651316 33 H 7.417492 7.262306 2.767303 4.940306 4.603796 34 H 3.020670 2.591200 4.492892 2.425334 2.778070 35 H 6.284506 2.660857 4.490307 6.026039 6.334975 36 H 3.733024 5.617664 2.997789 3.325845 4.055211 37 H 2.445790 6.605343 8.070483 5.293633 6.157256 38 H 4.432117 8.173730 9.336252 7.230807 8.160579 39 H 6.776663 9.925266 11.032059 9.501243 10.452824 40 H 7.123170 8.896355 8.799775 9.049839 9.978333 41 H 4.920476 6.861116 6.531243 6.602157 7.519022 42 H 5.270006 6.508357 2.254697 3.352163 3.524800 43 H 4.698021 6.961981 3.828279 2.595731 2.698435 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186470 1.354616 0.000000 9 N 8.173371 6.618548 6.149638 0.000000 10 N 15.666155 14.235483 13.682887 7.618658 0.000000 11 C 1.355032 1.320927 2.090688 7.805132 15.400709 12 C 1.323168 2.200119 1.340179 7.188427 14.596609 13 C 3.609619 2.432540 1.452942 4.917597 12.381872 14 C 4.478375 2.869611 2.437466 3.778629 11.382366 15 C 4.911004 3.726904 3.281239 3.577940 10.926638 16 C 5.526751 4.201774 4.193121 3.978307 11.036328 17 C 6.100723 5.144021 5.121248 4.764541 11.226758 18 C 6.362761 5.813155 5.490811 5.029078 11.069029 19 C 5.631329 5.335954 4.736703 4.990925 11.295261 20 C 4.745842 4.253132 3.528878 4.469179 11.370787 21 C 5.770416 4.327565 3.756790 2.409106 9.955496 22 C 7.078266 5.392253 5.045500 1.301669 8.877460 23 C 9.190097 7.256626 7.183280 2.307291 7.767119 24 C 9.293269 7.566099 7.257005 1.377055 6.865376 25 C 10.618456 8.979234 8.586944 2.459698 5.389594 26 C 11.799331 10.040431 9.745743 3.737209 4.831675 27 C 13.031570 11.342191 10.983340 4.876935 3.509229 28 C 13.201594 11.689162 11.194498 5.074808 2.595168 29 C 12.166242 10.800887 10.209753 4.230090 3.509801 30 C 10.840795 9.427454 8.869291 2.846587 4.832445 31 C 14.558966 13.094988 12.565314 6.476607 1.159956 32 H 2.151138 2.100236 3.131392 8.554777 16.146899 33 H 2.151105 3.228110 2.128627 7.336004 14.520246 34 H 5.849513 4.196235 4.458586 4.074485 11.136664 35 H 7.391738 6.893195 6.574821 5.479098 10.801186 36 H 6.017850 4.873617 4.030568 2.576271 9.735567 37 H 10.051845 8.035414 8.076336 3.350237 7.729792 38 H 11.846214 9.956027 9.789073 4.091166 5.632949 39 H 13.942853 12.180174 11.882129 5.839052 3.491947 40 H 12.479186 11.273841 10.588426 4.862923 3.493085 41 H 10.062354 8.801732 8.150081 2.480918 5.648329 42 H 3.934211 3.308018 2.069235 4.966896 12.171383 43 H 4.155947 2.792389 2.085208 5.149496 12.511975 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481027 2.536739 0.000000 14 C 4.054499 3.612688 1.517838 0.000000 15 C 4.645597 4.114373 2.695744 1.577380 0.000000 16 C 5.022686 5.027826 3.891041 2.589660 1.476474 17 C 5.728306 5.713370 4.984781 3.826579 2.448483 18 C 6.292879 5.846881 5.306322 4.376079 2.812365 19 C 5.791536 4.945034 4.520746 3.905616 2.442092 20 C 4.865265 3.896946 3.187933 2.689678 1.467326 21 C 5.470348 4.785907 2.599137 1.467170 1.586468 22 C 6.606362 6.172020 3.887742 2.619465 2.679740 23 C 8.505363 8.404724 6.089234 4.792610 4.887776 24 C 8.791710 8.376021 6.050773 4.834706 4.713059 25 C 10.189135 9.646998 7.336425 6.189839 5.938043 26 C 11.279911 10.865298 8.500243 7.333232 7.179274 27 C 12.569546 12.058050 9.711223 8.584670 8.344822 28 C 12.872755 12.166320 9.906883 8.852473 8.463170 29 C 11.938175 11.099417 8.935608 7.939717 7.447945 30 C 10.575024 9.796140 7.606880 6.570244 6.118845 31 C 14.267814 13.502762 11.268940 10.247549 9.817172 32 H 1.080241 3.137408 4.463147 4.870741 5.412179 33 H 3.151315 1.079551 2.875797 4.062059 4.425299 34 H 5.110704 5.455580 4.160096 2.758292 2.217629 35 H 7.344648 6.893994 6.352799 5.386271 3.812869 36 H 5.942242 4.881201 2.756786 2.175346 2.211877 37 H 9.280269 9.329205 7.031025 5.733452 5.866057 38 H 11.216803 10.978810 8.584508 7.387187 7.378644 39 H 13.423810 12.994171 10.615921 9.476109 9.294663 40 H 12.359271 11.378988 9.330617 8.420060 7.826700 41 H 9.895979 8.990319 6.912910 5.949616 5.389248 42 H 4.146582 2.666702 1.086071 2.177750 2.915643 43 H 3.904390 3.175851 1.092813 2.119587 3.567143 16 17 18 19 20 16 C 0.000000 17 C 1.347012 0.000000 18 C 2.412434 1.446187 0.000000 19 C 2.783798 2.389204 1.353621 0.000000 20 C 2.439556 2.727921 2.346320 1.338910 0.000000 21 C 2.639094 3.741344 4.074356 3.658979 2.644534 22 C 3.098161 4.146492 4.665068 4.599580 3.857591 23 C 4.748977 5.607956 6.339979 6.639596 6.124036 24 C 4.809472 5.543705 5.970822 6.148850 5.719977 25 C 6.041032 6.588841 6.823646 7.025138 6.759361 26 C 7.158634 7.707381 8.051476 8.348646 8.088156 27 C 8.344320 8.780580 8.990162 9.289464 9.132005 28 C 8.571566 8.888313 8.870897 9.091568 9.043188 29 C 7.673225 7.948153 7.781962 7.900608 7.884328 30 C 6.366726 6.747454 6.681768 6.777393 6.654773 31 C 9.926467 10.166193 10.063219 10.287757 10.314665 32 H 5.547482 6.174976 6.865650 6.523054 5.705385 33 H 5.513072 6.113581 6.001819 4.919420 3.920904 34 H 1.082050 2.112245 3.396712 3.865769 3.430146 35 H 3.310035 2.181122 1.088787 2.160813 3.326643 36 H 3.477885 4.395203 4.393281 3.715526 2.709079 37 H 5.579840 6.384178 7.203176 7.608146 7.135633 38 H 7.262562 7.902257 8.425808 8.775999 8.434422 39 H 9.230048 9.676599 9.957008 10.306594 10.140564 40 H 8.130380 8.300532 7.947398 7.990822 8.072199 41 H 5.774001 6.114163 5.893607 5.864890 5.763685 42 H 4.309164 5.251135 5.278732 4.281646 2.975043 43 H 4.676244 5.872688 6.294020 5.558892 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889225 2.423812 0.000000 24 C 3.612482 2.217092 1.367490 0.000000 25 C 4.864825 3.588833 2.539551 1.475934 0.000000 26 C 6.093803 4.721088 3.028377 2.508346 1.400616 27 C 7.279667 5.973852 4.409628 3.779564 2.421904 28 C 7.451663 6.309445 5.209118 4.270231 2.794427 29 C 6.492859 5.521978 4.950464 3.765430 2.422064 30 C 5.133186 4.137141 3.768426 2.486317 1.400063 31 C 8.829844 7.727397 6.620204 5.705429 4.229639 32 H 6.295420 7.319352 9.048548 9.453893 10.879172 33 H 5.003079 6.456273 8.792595 8.603287 9.779568 34 H 2.953498 3.063075 4.299755 4.663387 5.987482 35 H 4.923375 5.325316 6.754594 6.300179 6.963910 36 H 1.085130 2.130252 4.480273 3.914120 4.953248 37 H 4.931803 3.482818 1.080098 2.211375 2.943420 38 H 6.288290 4.840350 2.737405 2.738104 2.162750 39 H 8.220345 6.865138 5.070711 4.653152 3.404465 40 H 6.953917 6.157751 5.889788 4.632822 3.404749 41 H 4.484910 3.744540 4.035341 2.679171 2.147682 42 H 2.758854 4.154223 6.485939 6.219214 7.372975 43 H 3.082925 4.120031 6.095587 6.159854 7.451804 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408068 1.399818 0.000000 29 C 2.788461 2.425927 1.399171 0.000000 30 C 2.413260 2.788173 2.407835 1.386024 0.000000 31 C 3.719902 2.453867 1.435213 2.454158 3.720390 32 H 11.912831 13.227969 13.598348 12.713002 11.340660 33 H 11.050959 12.175566 12.169812 11.034504 9.786400 34 H 6.960570 8.219265 8.620728 7.867348 6.542163 35 H 8.145358 8.963246 8.751438 7.671848 6.704602 36 H 6.255177 7.325419 7.327865 6.258798 4.971118 37 H 2.922531 4.252522 5.282368 5.303615 4.304246 38 H 1.084259 2.131097 3.384616 3.872559 3.402080 39 H 2.146658 1.083920 2.157534 3.407888 3.872078 40 H 3.872501 3.408052 2.156954 1.084046 2.147472 41 H 3.392747 3.871447 3.392166 2.144481 1.083308 42 H 8.613488 9.736074 9.783838 8.717403 7.449302 43 H 8.518529 9.747285 10.032294 9.150906 7.832964 31 32 33 34 35 31 C 0.000000 32 H 15.005808 0.000000 33 H 13.458560 4.166984 0.000000 34 H 10.007142 5.504010 6.081000 0.000000 35 H 9.853327 7.879623 6.996143 4.191208 0.000000 36 H 8.645997 6.865117 4.864210 3.963026 5.178506 37 H 6.621988 9.745324 9.770939 5.004853 7.558255 38 H 4.582934 11.781737 11.257475 6.905100 8.589456 39 H 2.675692 14.045561 13.147863 9.024568 9.917398 40 H 2.676308 13.174817 11.220692 8.448519 7.759117 41 H 4.595882 10.705715 8.914587 6.105204 5.946740 42 H 11.092694 5.195696 2.573315 4.785308 6.272454 43 H 11.397266 4.810946 3.530551 4.753895 7.327025 36 37 38 39 40 36 H 0.000000 37 H 5.552208 0.000000 38 H 6.591558 2.279628 0.000000 39 H 8.314184 4.705875 2.453784 0.000000 40 H 6.590594 6.321218 4.956570 4.303199 0.000000 41 H 4.194660 4.776358 4.296276 4.955354 2.475327 42 H 2.491771 7.491308 8.824494 10.690214 8.997604 43 H 3.227724 6.971439 8.519251 10.597607 9.609587 41 42 43 41 H 0.000000 42 H 6.657582 0.000000 43 H 7.235428 1.775797 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258645 0.0643690 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8775094156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8433612804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000162 -0.000163 0.000103 Rot= 1.000000 0.000004 -0.000002 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2319 1472. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 5 cycles NFock= 5 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 0.000000591 -0.000000792 -0.000000394 2 9 -0.000000007 -0.000001719 -0.000000013 3 9 -0.000000788 0.000001119 0.000000102 4 8 0.000001518 0.000000981 -0.000000709 5 1 0.000001438 0.000001016 0.000000469 6 7 0.000000635 0.000002818 -0.000000324 7 7 0.000001115 0.000000929 -0.000000120 8 7 0.000000529 0.000001987 -0.000000678 9 7 -0.000000147 -0.000000003 0.000000191 10 7 -0.000001142 -0.000001756 0.000000035 11 6 -0.000000007 0.000001081 0.000001270 12 6 -0.000000643 0.000002148 0.000000067 13 6 -0.000000053 0.000002058 -0.000000551 14 6 -0.000001280 -0.000000637 -0.000000186 15 6 0.000000817 0.000001486 -0.000001285 16 6 -0.000000195 -0.000000247 0.000000528 17 6 -0.000001107 -0.000001253 0.000000224 18 6 -0.000001121 -0.000001122 0.000000239 19 6 -0.000001458 0.000000995 -0.000000490 20 6 -0.000001865 -0.000000518 0.000001171 21 6 0.000001251 0.000000064 0.000000612 22 6 0.000000276 0.000000192 0.000000248 23 6 0.000002017 -0.000000771 -0.000000491 24 6 0.000000248 -0.000000209 -0.000000024 25 6 -0.000000022 -0.000000590 -0.000000029 26 6 0.000000989 -0.000001351 -0.000000560 27 6 0.000000104 -0.000001182 0.000000589 28 6 -0.000000461 -0.000001788 -0.000000495 29 6 -0.000000856 -0.000000601 0.000000126 30 6 -0.000000706 -0.000001441 -0.000000203 31 6 -0.000000564 -0.000001918 0.000000827 32 1 0.000001125 0.000001417 -0.000000147 33 1 -0.000000712 0.000002375 0.000000174 34 1 0.000000698 -0.000000589 -0.000000179 35 1 -0.000001573 -0.000001364 0.000000101 36 1 -0.000000385 0.000000829 0.000000004 37 1 0.000001645 -0.000000940 -0.000000150 38 1 0.000001411 -0.000001236 -0.000000044 39 1 0.000000782 -0.000001728 -0.000000036 40 1 -0.000001559 -0.000001090 0.000000163 41 1 -0.000000946 -0.000000524 0.000000005 42 1 -0.000000387 0.000001892 -0.000000004 43 1 0.000000796 0.000001982 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002818 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001002 RMS 0.000000267 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 30 35 40 90 106 DE= 3.72D-10 DEPred=-1.88D-10 R=-1.98D+00 Trust test=-1.98D+00 RLast= 7.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00150 0.00254 0.00298 0.00764 0.01081 Eigenvalues --- 0.01198 0.01360 0.01542 0.01578 0.01809 Eigenvalues --- 0.01869 0.01921 0.01954 0.02055 0.02089 Eigenvalues --- 0.02103 0.02147 0.02151 0.02166 0.02197 Eigenvalues --- 0.02208 0.02212 0.02224 0.02290 0.02394 Eigenvalues --- 0.02441 0.02501 0.02575 0.02592 0.02702 Eigenvalues --- 0.02784 0.03537 0.04680 0.05352 0.05604 Eigenvalues --- 0.05844 0.05909 0.06623 0.06969 0.07519 Eigenvalues --- 0.07659 0.08358 0.09044 0.10079 0.12365 Eigenvalues --- 0.12947 0.14181 0.15641 0.15858 0.15963 Eigenvalues --- 0.15988 0.16002 0.16007 0.16035 0.16089 Eigenvalues --- 0.16447 0.17692 0.18196 0.19231 0.21181 Eigenvalues --- 0.21925 0.22179 0.22831 0.23013 0.23892 Eigenvalues --- 0.24070 0.24305 0.24355 0.24951 0.25004 Eigenvalues --- 0.25055 0.25194 0.25994 0.26938 0.27508 Eigenvalues --- 0.28628 0.29888 0.30352 0.30870 0.31782 Eigenvalues --- 0.32246 0.33192 0.34377 0.34802 0.34988 Eigenvalues --- 0.35066 0.35220 0.35226 0.35343 0.35421 Eigenvalues --- 0.35438 0.35497 0.35582 0.35718 0.35779 Eigenvalues --- 0.35983 0.36064 0.36451 0.40288 0.40991 Eigenvalues --- 0.42147 0.42560 0.43360 0.45833 0.46460 Eigenvalues --- 0.46672 0.47857 0.48499 0.48801 0.49881 Eigenvalues --- 0.50349 0.50882 0.51645 0.52394 0.53546 Eigenvalues --- 0.54459 0.56800 0.57330 0.58162 0.61037 Eigenvalues --- 0.64714 0.67294 1.28496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.04373542D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31076 0.68924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017102 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55197 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 0.00000 -0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98082 -0.00000 0.00001 -0.00001 0.00001 2.98082 R22 2.77255 -0.00000 -0.00000 0.00000 -0.00000 2.77255 R23 2.79013 -0.00000 -0.00001 0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 -0.00001 -0.00000 -0.00001 2.77284 R25 2.99799 0.00000 0.00001 0.00000 0.00001 2.99800 R26 2.54548 -0.00000 0.00000 -0.00000 0.00000 2.54548 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73290 0.00000 -0.00000 0.00000 -0.00000 2.73289 R29 2.55797 0.00000 0.00001 -0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 0.00000 2.05751 R31 2.53017 0.00000 0.00000 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1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 -0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09529 -0.00000 -0.00001 0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 -0.00000 0.00000 2.27722 A8 1.94934 -0.00000 -0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 -0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 -0.00000 0.00000 0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 -0.00000 0.00000 0.00000 1.92417 A16 1.89025 0.00000 0.00000 -0.00000 0.00000 1.89025 A17 1.90539 -0.00000 -0.00000 -0.00000 -0.00000 1.90539 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 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3.06503 -0.00000 -0.00003 0.00003 -0.00000 3.06502 D55 -2.55086 -0.00000 -0.00004 0.00001 -0.00002 -2.55089 D56 0.49366 -0.00000 -0.00003 0.00001 -0.00002 0.49364 D57 1.17490 -0.00000 -0.00004 0.00003 -0.00001 1.17490 D58 -2.06376 -0.00000 -0.00003 0.00003 -0.00000 -2.06376 D59 -0.23621 0.00000 -0.00001 0.00001 -0.00001 -0.23621 D60 -2.57341 0.00000 -0.00001 0.00001 0.00000 -2.57340 D61 2.28090 -0.00000 -0.00001 -0.00001 -0.00002 2.28089 D62 -0.05630 0.00000 0.00000 -0.00001 -0.00001 -0.05630 D63 3.12890 -0.00000 -0.00000 0.00000 -0.00000 3.12890 D64 -0.20710 0.00000 -0.00000 0.00000 0.00000 -0.20709 D65 -0.02922 -0.00000 -0.00000 0.00000 0.00000 -0.02921 D66 2.91797 0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84936 0.00000 -0.00001 0.00000 -0.00000 -2.84937 D68 0.46053 0.00000 -0.00002 0.00001 -0.00001 0.46052 D69 0.48307 -0.00000 -0.00001 0.00000 -0.00001 0.48307 D70 -2.49022 -0.00000 -0.00002 0.00000 -0.00001 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 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0.00002 0.02181 D91 0.00898 -0.00000 0.00001 0.00000 0.00001 0.00899 D92 -3.12040 0.00000 0.00002 0.00000 0.00002 -3.12038 D93 3.13400 0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 0.00000 -0.00000 -0.00000 -0.00001 -0.00640 D95 -0.00700 -0.00000 -0.00001 -0.00000 -0.00001 -0.00701 D96 3.13580 0.00000 -0.00001 -0.00000 -0.00001 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12477 -0.00000 -0.00001 -0.00000 -0.00002 3.12475 D100 -0.01063 -0.00000 -0.00001 -0.00000 -0.00001 -0.01063 D101 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13398 -0.00000 -0.00001 -0.00000 -0.00001 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000988 0.000006 NO RMS Displacement 0.000171 0.000004 NO Predicted change in Energy=-3.038993D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727207 5.241092 7.313608 2 9 0 -1.081380 8.017123 3.886927 3 9 0 3.942417 9.708328 4.066102 4 8 0 3.113878 5.632729 4.849609 5 1 0 3.282128 5.418401 3.910316 6 7 0 5.206295 7.486933 0.927401 7 7 0 4.349408 6.049191 2.434143 8 7 0 4.957296 7.084212 3.061989 9 7 0 2.067185 7.504673 8.473886 10 7 0 -0.540574 9.411112 15.373819 11 6 0 4.522840 6.339693 1.157282 12 6 0 5.457129 7.928627 2.149187 13 6 0 4.960864 7.154036 4.513247 14 6 0 3.562651 6.916485 5.053993 15 6 0 2.450268 8.030516 4.955635 16 6 0 1.092417 7.559602 4.617332 17 6 0 0.153094 8.435539 4.211315 18 6 0 0.395658 9.854118 4.353609 19 6 0 1.685367 10.264642 4.333184 20 6 0 2.693450 9.394600 4.472754 21 6 0 3.119538 7.537870 6.307034 22 6 0 2.338258 6.871698 7.369257 23 6 0 1.066920 5.465432 8.879546 24 6 0 1.346006 6.720203 9.346117 25 6 0 0.942469 7.281832 10.650000 26 6 0 0.409283 6.470515 11.659555 27 6 0 0.024117 7.012991 12.874853 28 6 0 0.174534 8.386494 13.099246 29 6 0 0.712737 9.206913 12.101783 30 6 0 1.092293 8.653148 10.889205 31 6 0 -0.220858 8.953121 14.357195 32 1 0 4.143357 5.700729 0.373292 33 1 0 5.982959 8.833398 2.414370 34 1 0 0.856110 6.508056 4.713468 35 1 0 -0.443204 10.491854 4.627583 36 1 0 3.765431 8.310132 6.711930 37 1 0 0.508860 4.673441 9.356964 38 1 0 0.301126 5.402515 11.506927 39 1 0 -0.386415 6.377587 13.651131 40 1 0 0.829889 10.270143 12.277770 41 1 0 1.509449 9.282296 10.112218 42 1 0 5.360742 8.120060 4.807263 43 1 0 5.603801 6.363918 4.908956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228446 0.000000 3 F 5.950601 5.303849 0.000000 4 O 2.854388 4.920598 4.232123 0.000000 5 H 3.745880 5.078790 4.343239 0.978016 0.000000 6 N 7.611275 6.969559 4.047645 4.816637 4.108409 7 N 5.598048 5.956240 4.027184 2.744895 1.927711 8 N 5.648614 6.165748 2.987341 2.949674 2.510134 9 N 2.566248 5.587151 5.272680 4.211309 5.162828 10 N 9.354084 11.583797 12.167580 11.763936 12.726614 11 C 6.850026 6.455387 4.488410 4.014754 3.157110 12 C 6.914219 6.766068 3.022623 4.249030 3.759447 13 C 4.685928 6.135626 2.785961 2.416375 2.488797 14 C 3.358818 4.913295 2.985723 1.375208 1.905504 15 C 3.723405 3.689831 2.415125 2.490181 2.933910 16 C 3.612250 2.338420 3.611562 2.802338 3.143160 17 C 4.722981 1.343215 4.000005 4.126670 4.357130 18 C 5.640446 2.402912 3.561378 5.045282 5.310726 19 C 5.841296 3.592405 2.339892 4.874624 5.120012 20 C 5.124032 4.060785 1.350448 3.804005 4.058699 21 C 2.868269 4.871787 3.226421 2.398684 3.203568 22 C 1.742228 5.013237 4.640111 2.912947 3.868752 23 C 1.714195 6.004379 7.031350 4.523098 5.440827 24 C 2.542474 6.113670 6.599151 4.952430 5.915335 25 C 3.988978 7.097589 7.631205 6.409298 7.373583 26 C 4.704854 8.063982 8.979254 7.375099 8.331320 27 C 6.080097 9.111159 10.010595 8.709552 9.670589 28 C 6.765941 9.304869 9.876329 9.180386 10.144119 29 C 6.299485 8.492250 8.674931 8.434116 9.383748 30 C 4.982984 7.359435 7.469361 7.048862 7.997741 31 C 8.196721 10.547185 11.126985 10.608472 11.571623 32 H 7.363222 6.708889 5.453262 4.593676 3.651296 33 H 7.417454 7.262204 2.767224 4.940273 4.603754 34 H 3.020718 2.591201 4.492896 2.425335 2.778123 35 H 6.284578 2.660852 4.490306 6.026046 6.335022 36 H 3.733013 5.617658 2.997780 3.325845 4.055211 37 H 2.445792 6.605330 8.070479 5.293639 6.157269 38 H 4.432120 8.173855 9.336215 7.230799 8.160584 39 H 6.776666 9.925257 11.032017 9.501245 10.452833 40 H 7.123162 8.895802 8.799713 9.049850 9.978335 41 H 4.920464 6.860562 6.531184 6.602166 7.519021 42 H 5.269990 6.508344 2.254675 3.352164 3.524785 43 H 4.697986 6.961988 3.828273 2.595742 2.698417 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354616 0.000000 9 N 8.173357 6.618570 6.149647 0.000000 10 N 15.666141 14.235506 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400705 12 C 1.323168 2.200120 1.340179 7.188413 14.596613 13 C 3.609619 2.432536 1.452941 4.917620 12.381932 14 C 4.478363 2.869633 2.437467 3.778631 11.382374 15 C 4.910992 3.726969 3.281246 3.577898 10.926561 16 C 5.526742 4.201862 4.193135 3.978215 11.036156 17 C 6.100720 5.144127 5.121268 4.764428 11.226505 18 C 6.362759 5.813257 5.490829 5.028974 11.068776 19 C 5.631338 5.336057 4.736728 4.990855 11.295085 20 C 4.745853 4.253221 3.528902 4.469126 11.370681 21 C 5.770408 4.327590 3.756791 2.409107 9.955503 22 C 7.078253 5.392272 5.045501 1.301669 8.877460 23 C 9.190076 7.256632 7.183275 2.307291 7.767111 24 C 9.293250 7.566113 7.257009 1.377055 6.865374 25 C 10.618438 8.979251 8.586956 2.459699 5.389593 26 C 11.799303 10.040434 9.745727 3.737193 4.831676 27 C 13.031547 11.342199 10.983334 4.876924 3.509229 28 C 13.201578 11.689182 11.194520 5.074810 2.595169 29 C 12.166233 10.800919 10.209800 4.230105 3.509801 30 C 10.840785 9.427484 8.869336 2.846608 4.832445 31 C 14.558952 13.095011 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146887 33 H 2.151106 3.228110 2.128626 7.335975 14.520246 34 H 5.849497 4.196309 4.458594 4.074395 11.136496 35 H 7.391735 6.893298 6.574839 5.478992 10.800883 36 H 6.017851 4.873638 4.030570 2.576294 9.735613 37 H 10.051825 8.035419 8.076331 3.350236 7.729772 38 H 11.846175 9.956012 9.789025 4.091134 5.632954 39 H 13.942825 12.180176 11.882108 5.839036 3.491948 40 H 12.479185 11.273883 10.588497 4.862947 3.493082 41 H 10.062349 8.801771 8.150151 2.480956 5.648330 42 H 3.934213 3.308019 2.069235 4.966925 12.171460 43 H 4.155954 2.792357 2.085205 5.149534 12.512078 11 12 13 14 15 11 C 0.000000 12 C 2.093199 0.000000 13 C 3.481023 2.536740 0.000000 14 C 4.054505 3.612669 1.517839 0.000000 15 C 4.645635 4.114334 2.695740 1.577382 0.000000 16 C 5.022742 5.027787 3.891041 2.589658 1.476472 17 C 5.728383 5.713328 4.984783 3.826579 2.448482 18 C 6.292959 5.846836 5.306320 4.376080 2.812363 19 C 5.791618 4.944998 4.520749 3.905627 2.442098 20 C 4.865335 3.896917 3.187935 2.689685 1.467323 21 C 5.470360 4.785888 2.599131 1.467168 1.586474 22 C 6.606366 6.172001 3.887746 2.619464 2.679735 23 C 8.505356 8.404701 6.089232 4.792607 4.887779 24 C 8.791706 8.376003 6.050789 4.834705 4.713029 25 C 10.189131 9.646986 7.336455 6.189841 5.937995 26 C 11.279903 10.865263 8.500224 7.333217 7.179259 27 C 12.569540 12.058024 9.711222 8.584660 8.344794 28 C 12.872750 12.166316 9.906932 8.852478 8.463102 29 C 11.938172 11.099435 8.935702 7.939737 7.447843 30 C 10.575021 9.796155 7.606972 6.570264 6.118743 31 C 14.267810 13.502763 11.268996 10.247556 9.817100 32 H 1.080241 3.137408 4.463143 4.870753 5.412238 33 H 3.151315 1.079551 2.875799 4.062026 4.425218 34 H 5.110745 5.455542 4.160094 2.758285 2.217627 35 H 7.344728 6.893948 6.352799 5.386276 3.812871 36 H 5.942257 4.881190 2.756778 2.175346 2.211880 37 H 9.280260 9.329184 7.031024 5.733450 5.866065 38 H 11.216788 10.978749 8.584437 7.387152 7.378660 39 H 13.423803 12.994132 10.615893 9.476092 9.294654 40 H 12.359271 11.379026 9.330750 8.420093 7.826571 41 H 9.895975 8.990354 6.913048 5.949651 5.389104 42 H 4.146583 2.666703 1.086071 2.177751 2.915628 43 H 3.904373 3.175871 1.092814 2.119590 3.567141 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783806 2.389211 1.353623 0.000000 20 C 2.439555 2.727921 2.346317 1.338912 0.000000 21 C 2.639088 3.741342 4.074359 3.658991 2.644537 22 C 3.098132 4.146462 4.665047 4.599574 3.857580 23 C 4.748964 5.607940 6.339974 6.639601 6.124032 24 C 4.809397 5.543610 5.970739 6.148798 5.719936 25 C 6.040920 6.588689 6.823504 7.025043 6.759296 26 C 7.158608 7.707349 8.051447 8.348623 8.088127 27 C 8.344261 8.780500 8.990086 9.289408 9.131958 28 C 8.571413 8.888093 8.870682 9.091419 9.043096 29 C 7.672991 7.947812 7.781621 7.900376 7.884195 30 C 6.366493 6.747123 6.681441 6.777173 6.654645 31 C 9.926304 10.165954 10.062983 10.287594 10.314566 32 H 5.547569 6.175095 6.865771 6.523171 5.705480 33 H 5.512985 6.113479 6.001704 4.919310 3.920811 34 H 1.082050 2.112246 3.396712 3.865776 3.430145 35 H 3.310036 2.181119 1.088787 2.160812 3.326641 36 H 3.477879 4.395200 4.393284 3.715537 2.709082 37 H 5.579837 6.384173 7.203180 7.608158 7.135635 38 H 7.262622 7.902349 8.425893 8.776047 8.434426 39 H 9.230039 9.676589 9.956999 10.306581 10.140539 40 H 8.130083 8.300092 7.946947 7.990514 8.072032 41 H 5.773678 6.113703 5.893139 5.864571 5.763508 42 H 4.309151 5.251121 5.278714 4.281631 2.975028 43 H 4.676248 5.872693 6.294018 5.558893 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093784 4.721075 3.028387 2.508344 1.400615 27 C 7.279655 5.973843 4.409633 3.779563 2.421903 28 C 7.451668 6.309444 5.209110 4.270228 2.794425 29 C 6.492882 5.521988 4.950449 3.765429 2.422063 30 C 5.133211 4.137152 3.768409 2.486316 1.400062 31 C 8.829851 7.727398 6.620196 5.705427 4.229638 32 H 6.295442 7.319363 9.048546 9.453893 10.879168 33 H 5.003040 6.456239 8.792561 8.603257 9.779545 34 H 2.953486 3.063041 4.299734 4.663308 5.987370 35 H 4.923384 5.325302 6.754597 6.300094 6.963752 36 H 1.085130 2.130257 4.480272 3.914132 4.953273 37 H 4.931802 3.482817 1.080098 2.211372 2.943410 38 H 6.288249 4.840322 2.737432 2.738098 2.162748 39 H 8.220324 6.865124 5.070723 4.653151 3.404464 40 H 6.953955 6.157767 5.889767 4.632822 3.404749 41 H 4.484956 3.744562 4.035314 2.679169 2.147681 42 H 2.758850 4.154230 6.485941 6.219236 7.373014 43 H 3.082913 4.120036 6.095584 6.159883 7.451857 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425928 1.399172 0.000000 30 C 2.413260 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912834 13.227970 13.598338 12.712985 11.340644 33 H 11.050906 12.175524 12.169803 11.034524 9.786416 34 H 6.960545 8.219208 8.620578 7.867121 6.541936 35 H 8.145338 8.963166 8.751184 7.671437 6.704216 36 H 6.255151 7.325410 7.327904 6.258888 4.971213 37 H 2.922553 4.252530 5.282349 5.303581 4.304210 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872502 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613469 9.736076 9.783901 8.717524 7.449420 43 H 8.518507 9.747291 10.032378 9.151060 7.833113 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458557 4.166984 0.000000 34 H 10.006982 5.504080 6.080925 0.000000 35 H 9.853045 7.879747 6.996025 4.191210 0.000000 36 H 8.646041 6.865140 4.864181 3.963014 5.178516 37 H 6.621968 9.745320 9.770907 5.004843 7.558268 38 H 4.582936 11.781744 11.257388 6.905166 8.589574 39 H 2.675690 14.045568 13.147803 9.024562 9.917401 40 H 2.676309 13.174794 11.220740 8.448234 7.758562 41 H 4.595884 10.705689 8.914632 6.104897 5.946185 42 H 11.092766 5.195699 2.573313 4.785296 6.272438 43 H 11.397361 4.810922 3.530588 4.753900 7.327026 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591483 2.279702 0.000000 39 H 8.314149 4.705900 2.453791 0.000000 40 H 6.590722 6.321174 4.956571 4.303198 0.000000 41 H 4.194820 4.776310 4.296273 4.955355 2.475330 42 H 2.491766 7.491310 8.824413 10.690183 8.997775 43 H 3.227703 6.971436 8.519148 10.597570 9.609799 41 42 43 41 H 0.000000 42 H 6.657762 0.000000 43 H 7.235647 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798122509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456640604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000123 0.000119 -0.000074 Rot= 1.000000 -0.000003 0.000002 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3450 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2496 1744. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 5 cycles NFock= 5 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 0.000001396 -0.000000180 -0.000000083 2 9 -0.000000192 -0.000001597 0.000000021 3 9 -0.000001357 0.000001023 0.000000177 4 8 0.000001019 0.000000838 -0.000000145 5 1 0.000001255 0.000000792 -0.000000072 6 7 -0.000000054 0.000001964 0.000000082 7 7 0.000000991 0.000001426 -0.000000144 8 7 0.000000202 0.000001772 -0.000000027 9 7 0.000000139 -0.000000106 -0.000000043 10 7 -0.000000969 -0.000001950 0.000000171 11 6 0.000000584 0.000001504 -0.000000156 12 6 -0.000000200 0.000002293 0.000000112 13 6 0.000000275 0.000001741 -0.000000061 14 6 0.000000520 0.000000399 -0.000000148 15 6 -0.000000294 0.000000676 0.000000478 16 6 -0.000000021 -0.000000545 0.000000017 17 6 -0.000000616 -0.000001107 -0.000000026 18 6 -0.000001304 -0.000000680 0.000000071 19 6 -0.000001456 -0.000000540 0.000000110 20 6 -0.000000781 0.000000674 -0.000000027 21 6 0.000000062 0.000000673 -0.000000320 22 6 0.000000271 0.000000079 -0.000000087 23 6 0.000001091 -0.000000727 -0.000000017 24 6 0.000000401 -0.000000705 -0.000000010 25 6 0.000000204 -0.000000912 -0.000000058 26 6 0.000000635 -0.000001266 0.000000066 27 6 0.000000366 -0.000001615 -0.000000057 28 6 -0.000000405 -0.000001396 0.000000111 29 6 -0.000000869 -0.000001075 0.000000018 30 6 -0.000000627 -0.000000688 0.000000084 31 6 -0.000000740 -0.000001750 -0.000000094 32 1 0.000001036 0.000001427 -0.000000101 33 1 -0.000000683 0.000002394 0.000000043 34 1 0.000000585 -0.000000622 -0.000000028 35 1 -0.000001668 -0.000001317 0.000000197 36 1 -0.000000337 0.000000848 0.000000041 37 1 0.000001650 -0.000001038 -0.000000127 38 1 0.000001227 -0.000001276 -0.000000112 39 1 0.000000692 -0.000001782 -0.000000082 40 1 -0.000001437 -0.000001018 0.000000149 41 1 -0.000000924 -0.000000538 0.000000138 42 1 -0.000000298 0.000001851 -0.000000001 43 1 0.000000634 0.000002057 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000060 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 107 DE= -3.85D-10 DEPred=-3.04D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00097 0.00172 0.00278 0.00974 0.01089 Eigenvalues --- 0.01214 0.01497 0.01552 0.01600 0.01811 Eigenvalues --- 0.01870 0.01920 0.02025 0.02067 0.02097 Eigenvalues --- 0.02105 0.02151 0.02160 0.02183 0.02201 Eigenvalues --- 0.02209 0.02212 0.02223 0.02286 0.02398 Eigenvalues --- 0.02447 0.02512 0.02577 0.02608 0.02742 Eigenvalues --- 0.02807 0.03563 0.04775 0.05403 0.05593 Eigenvalues --- 0.05846 0.06013 0.06660 0.07042 0.07617 Eigenvalues --- 0.07760 0.08349 0.08986 0.10134 0.12313 Eigenvalues --- 0.12960 0.14244 0.15574 0.15857 0.15964 Eigenvalues --- 0.15991 0.16002 0.16008 0.16033 0.16087 Eigenvalues --- 0.16577 0.17737 0.18228 0.19250 0.21197 Eigenvalues --- 0.21901 0.22197 0.22804 0.22986 0.23900 Eigenvalues --- 0.24121 0.24277 0.24467 0.24948 0.24999 Eigenvalues --- 0.25050 0.25263 0.25997 0.26931 0.27439 Eigenvalues --- 0.28625 0.29881 0.30599 0.30843 0.31653 Eigenvalues --- 0.32424 0.33146 0.34366 0.34785 0.34987 Eigenvalues --- 0.35066 0.35215 0.35226 0.35342 0.35421 Eigenvalues --- 0.35437 0.35492 0.35573 0.35721 0.35775 Eigenvalues --- 0.35984 0.36063 0.36297 0.40219 0.40668 Eigenvalues --- 0.42140 0.42557 0.43558 0.45835 0.46366 Eigenvalues --- 0.46651 0.47845 0.48614 0.48815 0.49926 Eigenvalues --- 0.50238 0.50897 0.51626 0.52478 0.53535 Eigenvalues --- 0.54503 0.56841 0.57406 0.58136 0.61046 Eigenvalues --- 0.64681 0.67281 1.28372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.83988882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.00694 -0.00694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.662805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727193 5.241099 7.313607 2 9 0 -1.081366 8.017109 3.886873 3 9 0 3.942427 9.708333 4.066130 4 8 0 3.113877 5.632733 4.849614 5 1 0 3.282139 5.418399 3.910325 6 7 0 5.206268 7.486942 0.927408 7 7 0 4.349429 6.049177 2.434155 8 7 0 4.957296 7.084213 3.061997 9 7 0 2.067181 7.504676 8.473890 10 7 0 -0.540551 9.411100 15.373837 11 6 0 4.522845 6.339685 1.157292 12 6 0 5.457100 7.928643 2.149192 13 6 0 4.960864 7.154038 4.513255 14 6 0 3.562650 6.916488 5.053999 15 6 0 2.450264 8.030521 4.955637 16 6 0 1.092419 7.559602 4.617322 17 6 0 0.153102 8.435532 4.211275 18 6 0 0.395660 9.854113 4.353555 19 6 0 1.685368 10.264641 4.333150 20 6 0 2.693450 9.394602 4.472752 21 6 0 3.119531 7.537876 6.307037 22 6 0 2.338250 6.871703 7.369259 23 6 0 1.066909 5.465438 8.879546 24 6 0 1.346000 6.720206 9.346120 25 6 0 0.942468 7.281832 10.650006 26 6 0 0.409272 6.470515 11.659555 27 6 0 0.024112 7.012988 12.874857 28 6 0 0.174546 8.386488 13.099259 29 6 0 0.712760 9.206907 12.101801 30 6 0 1.092309 8.653144 10.889220 31 6 0 -0.220840 8.953112 14.357211 32 1 0 4.143373 5.700712 0.373305 33 1 0 5.982909 8.833427 2.414373 34 1 0 0.856111 6.508057 4.713467 35 1 0 -0.443210 10.491850 4.627503 36 1 0 3.765423 8.310138 6.711934 37 1 0 0.508848 4.673446 9.356963 38 1 0 0.301101 5.402517 11.506921 39 1 0 -0.386429 6.377584 13.651130 40 1 0 0.829926 10.270134 12.277795 41 1 0 1.509475 9.282293 10.112238 42 1 0 5.360743 8.120061 4.807272 43 1 0 5.603800 6.363919 4.908965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228455 0.000000 3 F 5.950592 5.303854 0.000000 4 O 2.854388 4.920587 4.232122 0.000000 5 H 3.745880 5.078781 4.343247 0.978016 0.000000 6 N 7.611262 6.969495 4.047647 4.816627 4.108399 7 N 5.598050 5.956231 4.027210 2.744897 1.927711 8 N 5.648612 6.165724 2.987348 2.949671 2.510129 9 N 2.566248 5.587188 5.272665 4.211308 5.162829 10 N 9.354084 11.583870 12.167566 11.763935 12.726615 11 C 6.850019 6.455350 4.488431 4.014749 3.157104 12 C 6.914208 6.766010 3.022612 4.249020 3.759437 13 C 4.685929 6.135616 2.785957 2.416375 2.488792 14 C 3.358818 4.913292 2.985719 1.375208 1.905505 15 C 3.723402 3.689831 2.415124 2.490183 2.933919 16 C 3.612249 2.338420 3.611565 2.802334 3.143163 17 C 4.722989 1.343215 4.000009 4.126663 4.357125 18 C 5.640460 2.402911 3.561379 5.045278 5.310723 19 C 5.841305 3.592406 2.339892 4.874623 5.120012 20 C 5.124031 4.060786 1.350448 3.804004 4.058704 21 C 2.868270 4.871795 3.226407 2.398683 3.203569 22 C 1.742228 5.013257 4.640098 2.912946 3.868753 23 C 1.714196 6.004406 7.031339 4.523097 5.440828 24 C 2.542474 6.113710 6.599138 4.952429 5.915336 25 C 3.988977 7.097641 7.631191 6.409297 7.373584 26 C 4.704854 8.064028 8.979240 7.375098 8.331320 27 C 6.080097 9.111213 10.010581 8.709550 9.670589 28 C 6.765940 9.304935 9.876315 9.180385 10.144121 29 C 6.299485 8.492323 8.674917 8.434115 9.383751 30 C 4.982985 7.359502 7.469347 7.048862 7.997744 31 C 8.196721 10.547255 11.126971 10.608470 11.571624 32 H 7.363217 6.708856 5.453290 4.593673 3.651292 33 H 7.417441 7.262135 2.767188 4.940262 4.603743 34 H 3.020710 2.591200 4.492901 2.425331 2.778129 35 H 6.284600 2.660850 4.490306 6.026045 6.335020 36 H 3.733013 5.617669 2.997759 3.325844 4.055210 37 H 2.445793 6.605358 8.070469 5.293638 6.157270 38 H 4.432119 8.173887 9.336202 7.230798 8.160582 39 H 6.776665 9.925306 11.032003 9.501243 10.452833 40 H 7.123162 8.895883 8.799700 9.049850 9.978338 41 H 4.920465 6.860635 6.531170 6.602166 7.519025 42 H 5.269992 6.508341 2.254666 3.352163 3.524782 43 H 4.697989 6.961979 3.828268 2.595741 2.698407 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173346 6.618575 6.149645 0.000000 10 N 15.666130 14.235512 13.682914 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805133 15.400705 12 C 1.323167 2.200120 1.340179 7.188401 14.596600 13 C 3.609618 2.432535 1.452941 4.917619 12.381928 14 C 4.478354 2.869640 2.437466 3.778631 11.382373 15 C 4.910974 3.726986 3.281247 3.577900 10.926567 16 C 5.526708 4.201871 4.193126 3.978228 11.036179 17 C 6.100664 5.144124 5.121248 4.764460 11.226561 18 C 6.362699 5.813255 5.490810 5.029016 11.068847 19 C 5.631290 5.336061 4.736715 4.990883 11.295132 20 C 4.745829 4.253236 3.528899 4.469132 11.370694 21 C 5.770396 4.327596 3.756790 2.409107 9.955503 22 C 7.078241 5.392277 5.045500 1.301669 8.877460 23 C 9.190063 7.256635 7.183273 2.307291 7.767110 24 C 9.293238 7.566117 7.257007 1.377055 6.865374 25 C 10.618426 8.979256 8.586953 2.459699 5.389593 26 C 11.799292 10.040437 9.745725 3.737193 4.831676 27 C 13.031535 11.342203 10.983332 4.876925 3.509229 28 C 13.201566 11.689188 11.194518 5.074809 2.595169 29 C 12.166222 10.800926 10.209798 4.230104 3.509801 30 C 10.840774 9.427492 8.869334 2.846607 4.832445 31 C 14.558941 13.095017 12.565338 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146891 33 H 2.151106 3.228110 2.128626 7.335956 14.520226 34 H 5.849473 4.196321 4.458590 4.074398 11.136508 35 H 7.391669 6.893295 6.574820 5.479048 10.800982 36 H 6.017842 4.873643 4.030569 2.576293 9.735610 37 H 10.051812 8.035420 8.076329 3.350236 7.729772 38 H 11.846163 9.956014 9.789023 4.091135 5.632953 39 H 13.942813 12.180178 11.882106 5.839037 3.491947 40 H 12.479175 11.273891 10.588494 4.862946 3.493083 41 H 10.062339 8.801780 8.150148 2.480955 5.648330 42 H 3.934214 3.308020 2.069235 4.966925 12.171457 43 H 4.155960 2.792345 2.085205 5.149533 12.512071 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612658 1.517839 0.000000 15 C 4.645637 4.114313 2.695744 1.577386 0.000000 16 C 5.022731 5.027753 3.891038 2.589657 1.476471 17 C 5.728354 5.713276 4.984776 3.826578 2.448482 18 C 6.292929 5.846779 5.306317 4.376082 2.812364 19 C 5.791600 4.944949 4.520748 3.905630 2.442099 20 C 4.865335 3.896887 3.187935 2.689685 1.467322 21 C 5.470358 4.785875 2.599133 1.467168 1.586473 22 C 6.606363 6.171989 3.887747 2.619464 2.679734 23 C 8.505351 8.404690 6.089232 4.792606 4.887779 24 C 8.791703 8.375991 6.050788 4.834704 4.713031 25 C 10.189129 9.646973 7.336453 6.189840 5.937998 26 C 11.279899 10.865252 8.500224 7.333216 7.179261 27 C 12.569537 12.058012 9.711220 8.584660 8.344796 28 C 12.872749 12.166304 9.906928 8.852477 8.463106 29 C 11.938173 11.099421 8.935698 7.939736 7.447849 30 C 10.575022 9.796141 7.606968 6.570263 6.118750 31 C 14.267810 13.502750 11.268992 10.247555 9.817105 32 H 1.080241 3.137408 4.463142 4.870754 5.412245 33 H 3.151316 1.079551 2.875800 4.062011 4.425185 34 H 5.110740 5.455517 4.160093 2.758284 2.217627 35 H 7.344695 6.893889 6.352799 5.386282 3.812874 36 H 5.942256 4.881180 2.756779 2.175345 2.211878 37 H 9.280255 9.329173 7.031024 5.733450 5.866065 38 H 11.216782 10.978739 8.584438 7.387151 7.378660 39 H 13.423799 12.994121 10.615893 9.476091 9.294655 40 H 12.359274 11.379012 9.330744 8.420092 7.826580 41 H 9.895978 8.990339 6.913043 5.949650 5.389113 42 H 4.146584 2.666704 1.086070 2.177751 2.915633 43 H 3.904369 3.175882 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783807 2.389212 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639089 3.741350 4.074374 3.659003 2.644537 22 C 3.098138 4.146480 4.665072 4.599591 3.857582 23 C 4.748971 5.607963 6.340003 6.639620 6.124034 24 C 4.809410 5.543643 5.970781 6.148826 5.719941 25 C 6.040937 6.588731 6.823557 7.025078 6.759305 26 C 7.158621 7.707385 8.051495 8.348654 8.088133 27 C 8.344276 8.780542 8.990140 9.289444 9.131966 28 C 8.571434 8.888144 8.870747 9.091463 9.043107 29 C 7.673017 7.947870 7.781693 7.900424 7.884209 30 C 6.366517 6.747178 6.681509 6.777218 6.654658 31 C 9.926326 10.166008 10.063052 10.287639 10.314578 32 H 5.547565 6.175073 6.865747 6.523160 5.705486 33 H 5.512940 6.113414 6.001631 4.919242 3.920763 34 H 1.082050 2.112245 3.396711 3.865777 3.430146 35 H 3.310036 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395211 4.393304 3.715552 2.709082 37 H 5.579843 6.384195 7.203209 7.608177 7.135637 38 H 7.262628 7.902375 8.425930 8.776071 8.434430 39 H 9.230051 9.676626 9.957049 10.306614 10.140546 40 H 8.130113 8.300156 7.947027 7.990568 8.072048 41 H 5.773707 6.113764 5.893216 5.864622 5.763524 42 H 4.309152 5.251120 5.278717 4.281635 2.975031 43 H 4.676245 5.872687 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093785 4.721075 3.028386 2.508344 1.400615 27 C 7.279656 5.973843 4.409632 3.779562 2.421903 28 C 7.451668 6.309444 5.209110 4.270228 2.794424 29 C 6.492881 5.521988 4.950449 3.765429 2.422063 30 C 5.133211 4.137152 3.768409 2.486316 1.400062 31 C 8.829851 7.727397 6.620196 5.705426 4.229637 32 H 6.295442 7.319362 9.048542 9.453892 10.879169 33 H 5.003021 6.456221 8.792546 8.603240 9.779527 34 H 2.953482 3.063039 4.299732 4.663311 5.987376 35 H 4.923405 5.325337 6.754639 6.300153 6.963826 36 H 1.085130 2.130257 4.480272 3.914132 4.953272 37 H 4.931803 3.482817 1.080098 2.211373 2.943410 38 H 6.288251 4.840323 2.737430 2.738098 2.162748 39 H 8.220325 6.865124 5.070722 4.653151 3.404464 40 H 6.953954 6.157767 5.889768 4.632822 3.404749 41 H 4.484955 3.744561 4.035316 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219236 7.373013 43 H 3.082916 4.120037 6.095585 6.159882 7.451854 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425928 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227969 13.598341 12.712991 11.340649 33 H 11.050891 12.175507 12.169783 11.034502 9.786394 34 H 6.960547 8.219212 8.620587 7.867135 6.541950 35 H 8.145405 8.963243 8.751276 7.671537 6.704309 36 H 6.255152 7.325410 7.327902 6.258884 4.971209 37 H 2.922551 4.252529 5.282349 5.303582 4.304211 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613470 9.736076 9.783898 8.717519 7.449416 43 H 8.518507 9.747289 10.032372 9.151052 7.833106 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458536 4.166984 0.000000 34 H 10.006993 5.504081 6.080891 0.000000 35 H 9.853141 7.879718 6.995950 4.191209 0.000000 36 H 8.646038 6.865141 4.864165 3.963011 5.178544 37 H 6.621968 9.745315 9.770893 5.004842 7.558309 38 H 4.582936 11.781739 11.257376 6.905162 8.589628 39 H 2.675690 14.045565 13.147788 9.024563 9.917473 40 H 2.676309 13.174803 11.220715 8.448252 7.758673 41 H 4.595884 10.705697 8.914607 6.104915 5.946287 42 H 11.092763 5.195700 2.573314 4.785297 6.272445 43 H 11.397355 4.810915 3.530606 4.753897 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591486 2.279697 0.000000 39 H 8.314150 4.705898 2.453790 0.000000 40 H 6.590716 6.321176 4.956571 4.303199 0.000000 41 H 4.194813 4.776312 4.296273 4.955355 2.475329 42 H 2.491769 7.491311 8.824416 10.690184 8.997768 43 H 3.227706 6.971436 8.519151 10.597569 9.609789 41 42 43 41 H 0.000000 42 H 6.657756 0.000000 43 H 7.235637 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258672 0.0643699 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8794996369 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8453514550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2482 2449. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1910 68. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001305 -0.000000299 -0.000000123 2 9 -0.000000298 -0.000001689 -0.000000008 3 9 -0.000001019 0.000001227 0.000000070 4 8 0.000001184 0.000000720 -0.000000083 5 1 0.000001231 0.000000798 -0.000000103 6 7 0.000000072 0.000002106 0.000000025 7 7 0.000000801 0.000001375 -0.000000090 8 7 0.000000250 0.000001829 -0.000000180 9 7 0.000000029 -0.000000157 -0.000000090 10 7 -0.000000961 -0.000001961 0.000000053 11 6 0.000000667 0.000001582 -0.000000005 12 6 -0.000000126 0.000002064 0.000000002 13 6 0.000000177 0.000001722 0.000000016 14 6 0.000000084 0.000000684 -0.000000066 15 6 -0.000000178 0.000000297 0.000000027 16 6 0.000000025 -0.000000470 0.000000021 17 6 -0.000000349 -0.000000996 0.000000102 18 6 -0.000001149 -0.000000780 0.000000240 19 6 -0.000001764 -0.000000084 0.000000107 20 6 -0.000001200 0.000000311 0.000000088 21 6 0.000000093 0.000000531 -0.000000043 22 6 0.000000394 0.000000134 0.000000056 23 6 0.000001233 -0.000000761 -0.000000139 24 6 0.000000525 -0.000000539 -0.000000063 25 6 0.000000157 -0.000000879 0.000000028 26 6 0.000000648 -0.000001235 -0.000000104 27 6 0.000000339 -0.000001482 0.000000004 28 6 -0.000000400 -0.000001455 -0.000000001 29 6 -0.000000885 -0.000001055 0.000000107 30 6 -0.000000570 -0.000000838 0.000000045 31 6 -0.000000776 -0.000001702 0.000000215 32 1 0.000001025 0.000001451 -0.000000112 33 1 -0.000000746 0.000002338 0.000000043 34 1 0.000000608 -0.000000564 -0.000000053 35 1 -0.000001592 -0.000001359 0.000000127 36 1 -0.000000388 0.000000871 0.000000042 37 1 0.000001613 -0.000001054 -0.000000143 38 1 0.000001271 -0.000001284 -0.000000099 39 1 0.000000726 -0.000001783 -0.000000031 40 1 -0.000001507 -0.000001025 0.000000139 41 1 -0.000000951 -0.000000524 0.000000064 42 1 -0.000000307 0.000001911 0.000000016 43 1 0.000000709 0.000002023 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002338 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000040 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 108 DE= 1.73D-11 DEPred=-1.66D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00131 0.00177 0.00277 0.00837 0.01085 Eigenvalues --- 0.01203 0.01476 0.01552 0.01586 0.01811 Eigenvalues --- 0.01870 0.01917 0.01995 0.02068 0.02097 Eigenvalues --- 0.02103 0.02145 0.02151 0.02165 0.02197 Eigenvalues --- 0.02208 0.02212 0.02224 0.02285 0.02396 Eigenvalues --- 0.02442 0.02516 0.02581 0.02612 0.02742 Eigenvalues --- 0.02779 0.03558 0.04716 0.05384 0.05598 Eigenvalues --- 0.05842 0.05924 0.06655 0.06942 0.07551 Eigenvalues --- 0.07660 0.08355 0.09037 0.10122 0.12341 Eigenvalues --- 0.13012 0.14416 0.15610 0.15859 0.15963 Eigenvalues --- 0.15994 0.16002 0.16008 0.16040 0.16089 Eigenvalues --- 0.16550 0.17684 0.18228 0.19310 0.21171 Eigenvalues --- 0.21944 0.22268 0.22834 0.23003 0.23896 Eigenvalues --- 0.24132 0.24300 0.24434 0.24924 0.25001 Eigenvalues --- 0.25049 0.25225 0.25996 0.27047 0.27444 Eigenvalues --- 0.28328 0.29921 0.30558 0.30802 0.31671 Eigenvalues --- 0.32253 0.33168 0.34389 0.34782 0.34987 Eigenvalues --- 0.35065 0.35220 0.35233 0.35343 0.35420 Eigenvalues --- 0.35438 0.35492 0.35586 0.35720 0.35780 Eigenvalues --- 0.35983 0.36063 0.36359 0.40363 0.40832 Eigenvalues --- 0.42144 0.42550 0.43198 0.45833 0.46486 Eigenvalues --- 0.46668 0.47850 0.48544 0.48827 0.49940 Eigenvalues --- 0.50368 0.50876 0.51704 0.52446 0.53523 Eigenvalues --- 0.54515 0.56865 0.57398 0.58173 0.61043 Eigenvalues --- 0.64687 0.67436 1.28419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.25505835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31160007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77255 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.934835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727233 5.241077 7.313620 2 9 0 -1.081362 8.017175 3.886943 3 9 0 3.942459 9.708323 4.066140 4 8 0 3.113860 5.632728 4.849599 5 1 0 3.282114 5.418399 3.910306 6 7 0 5.206248 7.486936 0.927390 7 7 0 4.349400 6.049172 2.434133 8 7 0 4.957284 7.084196 3.061978 9 7 0 2.067193 7.504667 8.473888 10 7 0 -0.540623 9.411117 15.373796 11 6 0 4.522810 6.339685 1.157272 12 6 0 5.457093 7.928625 2.149175 13 6 0 4.960865 7.154010 4.513236 14 6 0 3.562654 6.916473 5.053992 15 6 0 2.450284 8.030526 4.955655 16 6 0 1.092427 7.559630 4.617356 17 6 0 0.153117 8.435578 4.211331 18 6 0 0.395698 9.854154 4.353619 19 6 0 1.685412 10.264663 4.333197 20 6 0 2.693484 9.394608 4.472778 21 6 0 3.119559 7.537856 6.307041 22 6 0 2.338275 6.871687 7.369264 23 6 0 1.066940 5.465421 8.879554 24 6 0 1.346016 6.720196 9.346120 25 6 0 0.942468 7.281828 10.649998 26 6 0 0.409342 6.470501 11.659576 27 6 0 0.024164 7.012979 12.874869 28 6 0 0.174509 8.386495 13.099233 29 6 0 0.712652 9.206925 12.101747 30 6 0 1.092221 8.653156 10.889174 31 6 0 -0.220896 8.953124 14.357177 32 1 0 4.143325 5.700723 0.373283 33 1 0 5.982916 8.833400 2.414358 34 1 0 0.856105 6.508088 4.713498 35 1 0 -0.443158 10.491902 4.627584 36 1 0 3.765470 8.310103 6.711939 37 1 0 0.508880 4.673430 9.356975 38 1 0 0.301246 5.402491 11.506970 39 1 0 -0.386320 6.377567 13.651166 40 1 0 0.829748 10.270165 12.277711 41 1 0 1.509332 9.282312 10.112169 42 1 0 5.360760 8.120026 4.807256 43 1 0 5.603795 6.363880 4.908934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228484 0.000000 3 F 5.950600 5.303855 0.000000 4 O 2.854387 4.920588 4.232122 0.000000 5 H 3.745883 5.078790 4.343246 0.978016 0.000000 6 N 7.611265 6.969515 4.047651 4.816626 4.108397 7 N 5.598050 5.956246 4.027212 2.744896 1.927709 8 N 5.648608 6.165733 2.987349 2.949670 2.510126 9 N 2.566248 5.587139 5.272662 4.211311 5.162830 10 N 9.354082 11.583750 12.167557 11.763937 12.726615 11 C 6.850023 6.455372 4.488435 4.014749 3.157103 12 C 6.914207 6.766024 3.022614 4.249020 3.759435 13 C 4.685920 6.135618 2.785957 2.416375 2.488790 14 C 3.358815 4.913291 2.985721 1.375207 1.905504 15 C 3.723416 3.689831 2.415124 2.490184 2.933923 16 C 3.612271 2.338420 3.611566 2.802335 3.143170 17 C 4.723015 1.343215 4.000010 4.126664 4.357133 18 C 5.640485 2.402911 3.561380 5.045279 5.310729 19 C 5.841325 3.592406 2.339892 4.874624 5.120016 20 C 5.124045 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871792 3.226411 2.398684 3.203570 22 C 1.742228 5.013244 4.640101 2.912948 3.868755 23 C 1.714196 6.004400 7.031343 4.523098 5.440830 24 C 2.542474 6.113667 6.599137 4.952430 5.915337 25 C 3.988977 7.097572 7.631186 6.409298 7.373585 26 C 4.704854 8.064007 8.979236 7.375098 8.331321 27 C 6.080096 9.111169 10.010575 8.709551 9.670590 28 C 6.765938 9.304831 9.876307 9.180386 10.144120 29 C 6.299482 8.492172 8.674908 8.434117 9.383750 30 C 4.982982 7.359359 7.469339 7.048864 7.997742 31 C 8.196719 10.547141 11.126962 10.608472 11.571624 32 H 7.363223 6.708883 5.453293 4.593672 3.651291 33 H 7.417438 7.262145 2.767189 4.940261 4.603740 34 H 3.020731 2.591200 4.492901 2.425332 2.778139 35 H 6.284628 2.660850 4.490306 6.026046 6.335027 36 H 3.733008 5.617667 2.997765 3.325844 4.055210 37 H 2.445794 6.605357 8.070474 5.293639 6.157272 38 H 4.432119 8.173921 9.336197 7.230796 8.160584 39 H 6.776666 9.925293 11.031998 9.501244 10.452835 40 H 7.123159 8.895689 8.799689 9.049853 9.978336 41 H 4.920461 6.860445 6.531160 6.602168 7.519021 42 H 5.269983 6.508340 2.254666 3.352163 3.524780 43 H 4.697971 6.961981 3.828268 2.595743 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173347 6.618577 6.149649 0.000000 10 N 15.666131 14.235515 13.682924 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400702 12 C 1.323167 2.200120 1.340179 7.188404 14.596609 13 C 3.609618 2.432535 1.452941 4.917627 12.381950 14 C 4.478356 2.869641 2.437467 3.778632 11.382376 15 C 4.910982 3.726993 3.281250 3.577883 10.926538 16 C 5.526722 4.201883 4.193132 3.978194 11.036116 17 C 6.100682 5.144138 5.121256 4.764417 11.226468 18 C 6.362715 5.813267 5.490816 5.028976 11.068753 19 C 5.631303 5.336070 4.736720 4.990857 11.295070 20 C 4.745837 4.253242 3.528902 4.469116 11.370661 21 C 5.770399 4.327598 3.756790 2.409108 9.955506 22 C 7.078244 5.392278 5.045500 1.301669 8.877460 23 C 9.190065 7.256635 7.183272 2.307292 7.767108 24 C 9.293239 7.566118 7.257009 1.377055 6.865373 25 C 10.618427 8.979257 8.586958 2.459699 5.389592 26 C 11.799290 10.040436 9.745721 3.737189 4.831676 27 C 13.031534 11.342202 10.983332 4.876922 3.509229 28 C 13.201567 11.689189 11.194526 5.074810 2.595169 29 C 12.166224 10.800930 10.209814 4.230109 3.509801 30 C 10.840776 9.427495 8.869349 2.846614 4.832445 31 C 14.558942 13.095019 12.565348 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554784 16.146882 33 H 2.151106 3.228110 2.128626 7.335960 14.520239 34 H 5.849487 4.196333 4.458596 4.074363 11.136444 35 H 7.391687 6.893307 6.574827 5.479004 10.800865 36 H 6.017844 4.873643 4.030568 2.576303 9.735628 37 H 10.051815 8.035421 8.076328 3.350236 7.729765 38 H 11.846158 9.956009 9.789010 4.091125 5.632954 39 H 13.942811 12.180177 11.882101 5.839032 3.491947 40 H 12.479179 11.273897 10.588517 4.862954 3.493082 41 H 10.062342 8.801785 8.150170 2.480967 5.648330 42 H 3.934214 3.308020 2.069235 4.966934 12.171483 43 H 4.155958 2.792345 2.085205 5.149548 12.512109 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054506 3.612660 1.517840 0.000000 15 C 4.645646 4.114318 2.695743 1.577387 0.000000 16 C 5.022746 5.027762 3.891039 2.589657 1.476471 17 C 5.728374 5.713288 4.984777 3.826578 2.448482 18 C 6.292946 5.846790 5.306317 4.376082 2.812364 19 C 5.791613 4.944957 4.520748 3.905631 2.442100 20 C 4.865343 3.896893 3.187935 2.689687 1.467322 21 C 5.470361 4.785876 2.599131 1.467167 1.586473 22 C 6.606365 6.171990 3.887747 2.619464 2.679731 23 C 8.505353 8.404690 6.089230 4.792605 4.887780 24 C 8.791703 8.375993 6.050793 4.834704 4.713019 25 C 10.189128 9.646977 7.336464 6.189841 5.937979 26 C 11.279899 10.865249 8.500219 7.333212 7.179253 27 C 12.569536 12.058011 9.711221 8.584657 8.344783 28 C 12.872746 12.166310 9.906946 8.852479 8.463080 29 C 11.938170 11.099435 8.935730 7.939743 7.447812 30 C 10.575019 9.796154 7.606999 6.570270 6.118713 31 C 14.267807 13.502758 11.269012 10.247558 9.817077 32 H 1.080241 3.137408 4.463141 4.870757 5.412255 33 H 3.151316 1.079551 2.875800 4.062012 4.425187 34 H 5.110756 5.455526 4.160093 2.758282 2.217626 35 H 7.344712 6.893900 6.352799 5.386282 3.812874 36 H 5.942258 4.881181 2.756776 2.175344 2.211879 37 H 9.280257 9.329174 7.031021 5.733449 5.866068 38 H 11.216782 10.978727 8.584416 7.387141 7.378663 39 H 13.423799 12.994116 10.615885 9.476086 9.294649 40 H 12.359270 11.379032 9.330789 8.420103 7.826533 41 H 9.895973 8.990359 6.913089 5.949662 5.389062 42 H 4.146584 2.666704 1.086070 2.177752 2.915630 43 H 3.904367 3.175880 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783807 2.389212 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639086 3.741348 4.074372 3.659004 2.644539 22 C 3.098128 4.146469 4.665064 4.599588 3.857581 23 C 4.748967 5.607959 6.340003 6.639623 6.124037 24 C 4.809382 5.543608 5.970750 6.148807 5.719931 25 C 6.040896 6.588675 6.823504 7.025044 6.759286 26 C 7.158607 7.707368 8.051478 8.348643 8.088125 27 C 8.344251 8.780507 8.990107 9.289421 9.131953 28 C 8.571377 8.888063 8.870666 9.091409 9.043078 29 C 7.672933 7.947749 7.781571 7.900344 7.884167 30 C 6.366435 6.747061 6.681394 6.777142 6.654617 31 C 9.926266 10.165920 10.062963 10.287581 10.314546 32 H 5.547583 6.175096 6.865768 6.523175 5.705496 33 H 5.512946 6.113422 6.001639 4.919247 3.920766 34 H 1.082050 2.112245 3.396711 3.865777 3.430146 35 H 3.310036 2.181118 1.088788 2.160813 3.326641 36 H 3.477879 4.395210 4.393305 3.715556 2.709086 37 H 5.579844 6.384197 7.203213 7.608183 7.135642 38 H 7.262644 7.902399 8.425952 8.776084 8.434433 39 H 9.230042 9.676615 9.957037 10.306606 10.140539 40 H 8.130008 8.300001 7.946868 7.990462 8.071995 41 H 5.773596 6.113605 5.893054 5.864514 5.763467 42 H 4.309150 5.251118 5.278714 4.281633 2.975029 43 H 4.676246 5.872689 6.294018 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409633 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492889 5.521991 4.950444 3.765428 2.422063 30 C 5.133219 4.137155 3.768404 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705425 4.229637 32 H 6.295446 7.319366 9.048545 9.453892 10.879166 33 H 5.003021 6.456223 8.792546 8.603243 9.779532 34 H 2.953477 3.063025 4.299725 4.663281 5.987334 35 H 4.923405 5.325329 6.754640 6.300118 6.963764 36 H 1.085130 2.130258 4.480272 3.914137 4.953282 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288238 4.840314 2.737437 2.738096 2.162747 39 H 8.220318 6.865120 5.070725 4.653150 3.404464 40 H 6.953966 6.157772 5.889762 4.632822 3.404749 41 H 4.484970 3.744568 4.035308 2.679169 2.147681 42 H 2.758850 4.154232 6.485941 6.219242 7.373026 43 H 3.082913 4.120038 6.095581 6.159891 7.451873 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912833 13.227969 13.598334 12.712979 11.340638 33 H 11.050885 12.175506 12.169793 11.034523 9.786414 34 H 6.960532 8.219186 8.620530 7.867053 6.541869 35 H 8.145387 8.963203 8.751177 7.671387 6.704169 36 H 6.255145 7.325409 7.327917 6.258915 4.971242 37 H 2.922557 4.252531 5.282343 5.303571 4.304200 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736076 9.783920 8.717560 7.449455 43 H 8.518502 9.747294 10.032403 9.151106 7.833158 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458549 4.166984 0.000000 34 H 10.006932 5.504100 6.080897 0.000000 35 H 9.853031 7.879739 6.995957 4.191209 0.000000 36 H 8.646055 6.865144 4.864165 3.963007 5.178545 37 H 6.621962 9.745319 9.770893 5.004839 7.558315 38 H 4.582937 11.781745 11.257358 6.905178 8.589657 39 H 2.675689 14.045568 13.147780 9.024554 9.917460 40 H 2.676309 13.174787 11.220747 8.448150 7.758473 41 H 4.595884 10.705681 8.914637 6.104808 5.946091 42 H 11.092787 5.195700 2.573314 4.785295 6.272443 43 H 11.397391 4.810913 3.530605 4.753898 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591463 2.279720 0.000000 39 H 8.314140 4.705905 2.453792 0.000000 40 H 6.590761 6.321162 4.956572 4.303199 0.000000 41 H 4.194868 4.776298 4.296273 4.955355 2.475330 42 H 2.491765 7.491308 8.824389 10.690174 8.997825 43 H 3.227700 6.971431 8.519118 10.597560 9.609862 41 42 43 41 H 0.000000 42 H 6.657815 0.000000 43 H 7.235712 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258684 0.0643702 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8802671112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8461189093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000024 0.000028 -0.000017 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2253 183. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001331 -0.000000238 -0.000000143 2 9 -0.000000275 -0.000001658 0.000000051 3 9 -0.000001234 0.000001139 0.000000095 4 8 0.000001018 0.000000577 -0.000000087 5 1 0.000001179 0.000000748 -0.000000168 6 7 -0.000000032 0.000001963 -0.000000080 7 7 0.000000892 0.000001517 -0.000000057 8 7 0.000000249 0.000001730 0.000000083 9 7 0.000000072 -0.000000143 0.000000037 10 7 -0.000000972 -0.000001976 0.000000098 11 6 0.000000712 0.000001681 -0.000000178 12 6 -0.000000232 0.000002035 0.000000026 13 6 0.000000293 0.000001681 -0.000000057 14 6 0.000000548 0.000001021 -0.000000000 15 6 -0.000000365 0.000000161 0.000000000 16 6 0.000000057 -0.000000528 0.000000013 17 6 -0.000000505 -0.000000896 0.000000041 18 6 -0.000001393 -0.000000955 0.000000047 19 6 -0.000001409 -0.000000040 0.000000174 20 6 -0.000000901 0.000000414 0.000000121 21 6 -0.000000075 0.000000584 0.000000030 22 6 0.000000424 0.000000047 -0.000000056 23 6 0.000001167 -0.000000704 -0.000000080 24 6 0.000000512 -0.000000579 -0.000000063 25 6 0.000000201 -0.000000900 -0.000000009 26 6 0.000000639 -0.000001216 -0.000000031 27 6 0.000000359 -0.000001546 -0.000000079 28 6 -0.000000424 -0.000001401 0.000000074 29 6 -0.000000873 -0.000001114 0.000000097 30 6 -0.000000569 -0.000000783 0.000000063 31 6 -0.000000739 -0.000001693 0.000000078 32 1 0.000001034 0.000001452 -0.000000109 33 1 -0.000000732 0.000002397 0.000000043 34 1 0.000000590 -0.000000623 -0.000000041 35 1 -0.000001640 -0.000001334 0.000000162 36 1 -0.000000417 0.000000938 0.000000023 37 1 0.000001649 -0.000001059 -0.000000155 38 1 0.000001200 -0.000001273 -0.000000119 39 1 0.000000676 -0.000001779 -0.000000053 40 1 -0.000001449 -0.000001028 0.000000156 41 1 -0.000000915 -0.000000537 0.000000103 42 1 -0.000000311 0.000001893 0.000000020 43 1 0.000000661 0.000002025 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000036 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 109 DE= -3.73D-11 DEPred=-1.93D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00076 0.00162 0.00290 0.00921 0.01083 Eigenvalues --- 0.01200 0.01479 0.01558 0.01604 0.01810 Eigenvalues --- 0.01870 0.01918 0.02014 0.02069 0.02097 Eigenvalues --- 0.02104 0.02151 0.02156 0.02174 0.02201 Eigenvalues --- 0.02208 0.02213 0.02225 0.02283 0.02405 Eigenvalues --- 0.02446 0.02523 0.02584 0.02614 0.02762 Eigenvalues --- 0.02801 0.03569 0.04946 0.05401 0.05625 Eigenvalues --- 0.05861 0.06014 0.06686 0.06987 0.07639 Eigenvalues --- 0.07712 0.08385 0.09057 0.10143 0.12399 Eigenvalues --- 0.13040 0.14430 0.15661 0.15859 0.15964 Eigenvalues --- 0.15998 0.16003 0.16009 0.16046 0.16092 Eigenvalues --- 0.16577 0.17715 0.18230 0.19352 0.21201 Eigenvalues --- 0.21958 0.22263 0.22858 0.22998 0.23900 Eigenvalues --- 0.24139 0.24302 0.24488 0.24932 0.25004 Eigenvalues --- 0.25057 0.25248 0.26003 0.27182 0.27515 Eigenvalues --- 0.28569 0.29983 0.30669 0.30960 0.31942 Eigenvalues --- 0.32359 0.33185 0.34405 0.34814 0.34994 Eigenvalues --- 0.35068 0.35221 0.35236 0.35343 0.35423 Eigenvalues --- 0.35442 0.35498 0.35595 0.35725 0.35781 Eigenvalues --- 0.35985 0.36063 0.36466 0.40403 0.41113 Eigenvalues --- 0.42146 0.42558 0.43618 0.45835 0.46551 Eigenvalues --- 0.46673 0.47839 0.48571 0.48885 0.49950 Eigenvalues --- 0.50539 0.51011 0.51771 0.52462 0.53519 Eigenvalues --- 0.54588 0.56844 0.57363 0.58187 0.61079 Eigenvalues --- 0.64729 0.67597 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.28249336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42137 0.57863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 -0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 0.00000 2.59877 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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-0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.689870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727210 5.241089 7.313613 2 9 0 -1.081364 8.017136 3.886901 3 9 0 3.942441 9.708330 4.066137 4 8 0 3.113870 5.632730 4.849607 5 1 0 3.282129 5.418398 3.910317 6 7 0 5.206259 7.486941 0.927401 7 7 0 4.349417 6.049175 2.434145 8 7 0 4.957290 7.084206 3.061989 9 7 0 2.067186 7.504672 8.473889 10 7 0 -0.540579 9.411108 15.373820 11 6 0 4.522830 6.339686 1.157283 12 6 0 5.457096 7.928636 2.149186 13 6 0 4.960864 7.154027 4.513247 14 6 0 3.562652 6.916481 5.053996 15 6 0 2.450273 8.030523 4.955645 16 6 0 1.092422 7.559613 4.617336 17 6 0 0.153109 8.435550 4.211298 18 6 0 0.395676 9.854129 4.353581 19 6 0 1.685386 10.264650 4.333171 20 6 0 2.693464 9.394604 4.472764 21 6 0 3.119543 7.537867 6.307039 22 6 0 2.338260 6.871696 7.369261 23 6 0 1.066921 5.465430 8.879549 24 6 0 1.346006 6.720202 9.346120 25 6 0 0.942467 7.281830 10.650002 26 6 0 0.409300 6.470509 11.659564 27 6 0 0.024133 7.012985 12.874862 28 6 0 0.174531 8.386491 13.099248 29 6 0 0.712715 9.206915 12.101778 30 6 0 1.092272 8.653149 10.889200 31 6 0 -0.220862 8.953118 14.357197 32 1 0 4.143353 5.700717 0.373295 33 1 0 5.982910 8.833417 2.414367 34 1 0 0.856109 6.508069 4.713480 35 1 0 -0.443189 10.491871 4.627535 36 1 0 3.765443 8.310122 6.711936 37 1 0 0.508860 4.673440 9.356968 38 1 0 0.301161 5.402506 11.506941 39 1 0 -0.386384 6.377578 13.651145 40 1 0 0.829852 10.270147 12.277759 41 1 0 1.509415 9.282301 10.112208 42 1 0 5.360750 8.120046 4.807266 43 1 0 5.603798 6.363903 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950595 5.303855 0.000000 4 O 2.854388 4.920587 4.232123 0.000000 5 H 3.745882 5.078785 4.343248 0.978016 0.000000 6 N 7.611264 6.969501 4.047650 4.816627 4.108398 7 N 5.598051 5.956236 4.027212 2.744897 1.927710 8 N 5.648611 6.165726 2.987350 2.949671 2.510128 9 N 2.566248 5.587167 5.272662 4.211310 5.162830 10 N 9.354083 11.583821 12.167559 11.763936 12.726615 11 C 6.850022 6.455358 4.488434 4.014749 3.157104 12 C 6.914208 6.766014 3.022614 4.249020 3.759436 13 C 4.685926 6.135616 2.785957 2.416375 2.488791 14 C 3.358817 4.913291 2.985720 1.375207 1.905504 15 C 3.723408 3.689830 2.415124 2.490183 2.933921 16 C 3.612259 2.338420 3.611566 2.802334 3.143166 17 C 4.723000 1.343215 4.000010 4.126663 4.357128 18 C 5.640470 2.402911 3.561379 5.045278 5.310725 19 C 5.841314 3.592407 2.339892 4.874624 5.120015 20 C 5.124037 4.060786 1.350448 3.804004 4.058705 21 C 2.868269 4.871794 3.226408 2.398683 3.203569 22 C 1.742228 5.013252 4.640098 2.912947 3.868754 23 C 1.714196 6.004403 7.031340 4.523098 5.440829 24 C 2.542474 6.113692 6.599136 4.952430 5.915337 25 C 3.988977 7.097612 7.631187 6.409298 7.373585 26 C 4.704854 8.064020 8.979236 7.375098 8.331321 27 C 6.080097 9.111195 10.010576 8.709551 9.670590 28 C 6.765940 9.304893 9.876309 9.180386 10.144121 29 C 6.299484 8.492261 8.674910 8.434116 9.383751 30 C 4.982984 7.359443 7.469341 7.048863 7.997743 31 C 8.196720 10.547209 11.126965 10.608472 11.571624 32 H 7.363220 6.708866 5.453293 4.593673 3.651292 33 H 7.417440 7.262137 2.767188 4.940261 4.603742 34 H 3.020719 2.591200 4.492901 2.425332 2.778134 35 H 6.284612 2.660849 4.490306 6.026046 6.335023 36 H 3.733011 5.617668 2.997760 3.325844 4.055210 37 H 2.445793 6.605357 8.070470 5.293639 6.157272 38 H 4.432119 8.173902 9.336198 7.230798 8.160584 39 H 6.776666 9.925301 11.031999 9.501244 10.452834 40 H 7.123161 8.895803 8.799692 9.049851 9.978338 41 H 4.920463 6.860555 6.531163 6.602167 7.519023 42 H 5.269989 6.508340 2.254666 3.352163 3.524781 43 H 4.697983 6.961979 3.828268 2.595742 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173346 6.618576 6.149647 0.000000 10 N 15.666129 14.235513 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400704 12 C 1.323167 2.200120 1.340179 7.188401 14.596602 13 C 3.609618 2.432535 1.452941 4.917623 12.381937 14 C 4.478355 2.869641 2.437466 3.778631 11.382374 15 C 4.910977 3.726989 3.281248 3.577892 10.926554 16 C 5.526713 4.201876 4.193128 3.978213 11.036153 17 C 6.100670 5.144129 5.121251 4.764442 11.226523 18 C 6.362704 5.813259 5.490812 5.028999 11.068808 19 C 5.631295 5.336065 4.736717 4.990872 11.295105 20 C 4.745832 4.253239 3.528900 4.469124 11.370679 21 C 5.770397 4.327597 3.756790 2.409107 9.955504 22 C 7.078242 5.392278 5.045500 1.301669 8.877460 23 C 9.190065 7.256636 7.183273 2.307292 7.767110 24 C 9.293238 7.566118 7.257008 1.377055 6.865374 25 C 10.618426 8.979257 8.586955 2.459699 5.389593 26 C 11.799291 10.040438 9.745723 3.737191 4.831676 27 C 13.031534 11.342203 10.983332 4.876923 3.509229 28 C 13.201566 11.689189 11.194521 5.074810 2.595169 29 C 12.166222 10.800928 10.209804 4.230106 3.509801 30 C 10.840774 9.427493 8.869340 2.846610 4.832445 31 C 14.558940 13.095018 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146887 33 H 2.151106 3.228110 2.128626 7.335957 14.520229 34 H 5.849478 4.196326 4.458592 4.074383 11.136482 35 H 7.391675 6.893299 6.574822 5.479031 10.800934 36 H 6.017842 4.873643 4.030568 2.576297 9.735617 37 H 10.051813 8.035422 8.076329 3.350236 7.729770 38 H 11.846161 9.956013 9.789018 4.091131 5.632954 39 H 13.942812 12.180178 11.882104 5.839035 3.491947 40 H 12.479175 11.273894 10.588502 4.862950 3.493082 41 H 10.062339 8.801782 8.150157 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171467 43 H 4.155960 2.792345 2.085205 5.149540 12.512087 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612659 1.517839 0.000000 15 C 4.645641 4.114315 2.695743 1.577387 0.000000 16 C 5.022737 5.027756 3.891038 2.589657 1.476471 17 C 5.728361 5.713279 4.984776 3.826578 2.448482 18 C 6.292935 5.846782 5.306317 4.376082 2.812364 19 C 5.791606 4.944952 4.520748 3.905631 2.442100 20 C 4.865338 3.896889 3.187935 2.689686 1.467322 21 C 5.470359 4.785875 2.599132 1.467168 1.586473 22 C 6.606364 6.171989 3.887747 2.619464 2.679733 23 C 8.505352 8.404690 6.089232 4.792606 4.887779 24 C 8.791703 8.375992 6.050790 4.834704 4.713026 25 C 10.189129 9.646975 7.336458 6.189841 5.937990 26 C 11.279900 10.865251 8.500222 7.333215 7.179257 27 C 12.569537 12.058011 9.711221 8.584659 8.344790 28 C 12.872748 12.166306 9.906935 8.852478 8.463095 29 C 11.938172 11.099426 8.935711 7.939739 7.447833 30 C 10.575020 9.796146 7.606981 6.570266 6.118734 31 C 14.267809 13.502752 11.269000 10.247556 9.817093 32 H 1.080241 3.137408 4.463142 4.870755 5.412250 33 H 3.151316 1.079551 2.875800 4.062011 4.425185 34 H 5.110747 5.455520 4.160093 2.758283 2.217626 35 H 7.344701 6.893892 6.352799 5.386282 3.812874 36 H 5.942257 4.881180 2.756778 2.175344 2.211878 37 H 9.280257 9.329174 7.031023 5.733450 5.866066 38 H 11.216783 10.978734 8.584429 7.387147 7.378661 39 H 13.423800 12.994119 10.615890 9.476089 9.294653 40 H 12.359272 11.379019 9.330762 8.420096 7.826560 41 H 9.895976 8.990346 6.913062 5.949655 5.389091 42 H 4.146584 2.666704 1.086070 2.177751 2.915632 43 H 3.904368 3.175881 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741349 4.074373 3.659004 2.644538 22 C 3.098134 4.146475 4.665069 4.599590 3.857581 23 C 4.748969 5.607961 6.340003 6.639621 6.124035 24 C 4.809398 5.543628 5.970768 6.148817 5.719936 25 C 6.040919 6.588707 6.823534 7.025063 6.759296 26 C 7.158615 7.707378 8.051487 8.348649 8.088129 27 C 8.344266 8.780527 8.990126 9.289433 9.131959 28 C 8.571410 8.888111 8.870713 9.091440 9.043093 29 C 7.672982 7.947819 7.781642 7.900389 7.884190 30 C 6.366482 6.747129 6.681460 6.777185 6.654639 31 C 9.926301 10.165972 10.063015 10.287614 10.314563 32 H 5.547572 6.175082 6.865755 6.523166 5.705491 33 H 5.512941 6.113415 6.001633 4.919242 3.920763 34 H 1.082050 2.112245 3.396711 3.865778 3.430146 35 H 3.310036 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395211 4.393305 3.715554 2.709083 37 H 5.579843 6.384195 7.203210 7.608179 7.135639 38 H 7.262635 7.902385 8.425939 8.776076 8.434430 39 H 9.230047 9.676622 9.957044 10.306610 10.140542 40 H 8.130069 8.300091 7.946960 7.990523 8.072024 41 H 5.773660 6.113697 5.893147 5.864576 5.763498 42 H 4.309151 5.251119 5.278715 4.281634 2.975030 43 H 4.676246 5.872688 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508344 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295444 7.319364 9.048544 9.453892 10.879168 33 H 5.003020 6.456221 8.792546 8.603241 9.779528 34 H 2.953480 3.063033 4.299729 4.663298 5.987358 35 H 4.923406 5.325334 6.754640 6.300138 6.963800 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840319 2.737433 2.738097 2.162748 39 H 8.220322 6.865122 5.070724 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758851 4.154232 6.485942 6.219238 7.373018 43 H 3.082915 4.120038 6.095584 6.159887 7.451863 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912833 13.227970 13.598338 12.712986 11.340644 33 H 11.050887 12.175506 12.169786 11.034509 9.786400 34 H 6.960541 8.219202 8.620564 7.867101 6.541916 35 H 8.145398 8.963227 8.751235 7.671475 6.704251 36 H 6.255149 7.325409 7.327908 6.258896 4.971222 37 H 2.922554 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736076 9.783907 8.717535 7.449432 43 H 8.518505 9.747292 10.032386 9.151074 7.833128 31 32 33 34 35 31 C 0.000000 32 H 15.005799 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006968 5.504089 6.080893 0.000000 35 H 9.853096 7.879725 6.995951 4.191209 0.000000 36 H 8.646045 6.865142 4.864164 3.963009 5.178546 37 H 6.621966 9.745318 9.770893 5.004840 7.558312 38 H 4.582936 11.781742 11.257368 6.905169 8.589640 39 H 2.675690 14.045567 13.147784 9.024559 9.917468 40 H 2.676309 13.174796 11.220726 8.448209 7.758591 41 H 4.595884 10.705690 8.914618 6.104870 5.946205 42 H 11.092772 5.195700 2.573314 4.785295 6.272444 43 H 11.397370 4.810914 3.530606 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591476 2.279707 0.000000 39 H 8.314146 4.705901 2.453791 0.000000 40 H 6.590734 6.321171 4.956572 4.303199 0.000000 41 H 4.194836 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824405 10.690180 8.997791 43 H 3.227704 6.971435 8.519138 10.597566 9.609820 41 42 43 41 H 0.000000 42 H 6.657780 0.000000 43 H 7.235669 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798248997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456767085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000014 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2876. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2027 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2876. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3329 1225. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001332 -0.000000252 -0.000000123 2 9 -0.000000256 -0.000001674 0.000000032 3 9 -0.000001300 0.000001112 0.000000132 4 8 0.000001093 0.000000640 -0.000000109 5 1 0.000001204 0.000000790 -0.000000106 6 7 0.000000002 0.000002007 -0.000000024 7 7 0.000000888 0.000001452 -0.000000094 8 7 0.000000231 0.000001757 -0.000000039 9 7 0.000000036 -0.000000143 0.000000010 10 7 -0.000000988 -0.000001952 0.000000111 11 6 0.000000667 0.000001617 -0.000000080 12 6 -0.000000196 0.000002098 0.000000027 13 6 0.000000254 0.000001697 -0.000000035 14 6 0.000000348 0.000000799 -0.000000016 15 6 -0.000000219 0.000000406 -0.000000034 16 6 0.000000009 -0.000000487 0.000000008 17 6 -0.000000527 -0.000000955 0.000000077 18 6 -0.000001304 -0.000000938 0.000000098 19 6 -0.000001372 -0.000000099 0.000000139 20 6 -0.000000990 0.000000431 0.000000091 21 6 0.000000038 0.000000551 -0.000000001 22 6 0.000000406 0.000000057 -0.000000065 23 6 0.000001211 -0.000000694 -0.000000099 24 6 0.000000482 -0.000000595 -0.000000030 25 6 0.000000196 -0.000000860 -0.000000010 26 6 0.000000655 -0.000001214 -0.000000066 27 6 0.000000349 -0.000001498 -0.000000001 28 6 -0.000000422 -0.000001472 0.000000031 29 6 -0.000000878 -0.000001079 0.000000067 30 6 -0.000000584 -0.000000825 0.000000063 31 6 -0.000000730 -0.000001718 0.000000095 32 1 0.000001029 0.000001448 -0.000000109 33 1 -0.000000717 0.000002389 0.000000054 34 1 0.000000587 -0.000000645 -0.000000044 35 1 -0.000001660 -0.000001320 0.000000159 36 1 -0.000000405 0.000000904 0.000000026 37 1 0.000001636 -0.000001055 -0.000000147 38 1 0.000001260 -0.000001294 -0.000000100 39 1 0.000000730 -0.000001778 -0.000000048 40 1 -0.000001505 -0.000001020 0.000000137 41 1 -0.000000958 -0.000000530 0.000000089 42 1 -0.000000306 0.000001907 0.000000012 43 1 0.000000674 0.000002034 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000026 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 110 DE= 1.77D-11 DEPred=-2.69D-11 R=-6.59D-01 Trust test=-6.59D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00143 0.00161 0.00276 0.00831 0.01077 Eigenvalues --- 0.01197 0.01472 0.01550 0.01583 0.01810 Eigenvalues --- 0.01870 0.01918 0.01994 0.02060 0.02096 Eigenvalues --- 0.02103 0.02143 0.02151 0.02165 0.02197 Eigenvalues --- 0.02208 0.02212 0.02224 0.02283 0.02401 Eigenvalues --- 0.02443 0.02518 0.02579 0.02611 0.02733 Eigenvalues --- 0.02785 0.03555 0.04558 0.05394 0.05605 Eigenvalues --- 0.05846 0.05976 0.06651 0.06938 0.07561 Eigenvalues --- 0.07700 0.08357 0.09041 0.10122 0.12368 Eigenvalues --- 0.13035 0.14263 0.15657 0.15860 0.15962 Eigenvalues --- 0.15990 0.16002 0.16008 0.16043 0.16090 Eigenvalues --- 0.16542 0.17685 0.18245 0.19367 0.21180 Eigenvalues --- 0.21946 0.22235 0.22874 0.23020 0.23898 Eigenvalues --- 0.24133 0.24292 0.24425 0.24932 0.25001 Eigenvalues --- 0.25048 0.25235 0.25991 0.27077 0.27512 Eigenvalues --- 0.28588 0.29796 0.30561 0.30923 0.31895 Eigenvalues --- 0.32318 0.33176 0.34373 0.34816 0.34991 Eigenvalues --- 0.35059 0.35222 0.35233 0.35343 0.35422 Eigenvalues --- 0.35439 0.35493 0.35590 0.35724 0.35780 Eigenvalues --- 0.35985 0.36064 0.36391 0.40325 0.41069 Eigenvalues --- 0.42137 0.42557 0.43665 0.45833 0.46443 Eigenvalues --- 0.46651 0.47843 0.48598 0.48786 0.49962 Eigenvalues --- 0.50352 0.50980 0.51659 0.52461 0.53491 Eigenvalues --- 0.54569 0.56855 0.57338 0.58155 0.61129 Eigenvalues --- 0.64732 0.67370 1.28400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.39616990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63412 0.36588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50042 0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 -0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 -0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 -0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 -0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 0.00000 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-0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.415288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727217 5.241086 7.313616 2 9 0 -1.081358 8.017149 3.886906 3 9 0 3.942453 9.708328 4.066150 4 8 0 3.113866 5.632730 4.849606 5 1 0 3.282126 5.418398 3.910315 6 7 0 5.206244 7.486943 0.927398 7 7 0 4.349415 6.049170 2.434143 8 7 0 4.957287 7.084202 3.061987 9 7 0 2.067188 7.504670 8.473890 10 7 0 -0.540593 9.411109 15.373815 11 6 0 4.522821 6.339685 1.157281 12 6 0 5.457085 7.928636 2.149182 13 6 0 4.960865 7.154019 4.513244 14 6 0 3.562653 6.916478 5.053997 15 6 0 2.450278 8.030525 4.955650 16 6 0 1.092426 7.559620 4.617343 17 6 0 0.153115 8.435560 4.211302 18 6 0 0.395688 9.854138 4.353582 19 6 0 1.685400 10.264656 4.333173 20 6 0 2.693474 9.394606 4.472771 21 6 0 3.119549 7.537863 6.307041 22 6 0 2.338265 6.871693 7.369263 23 6 0 1.066927 5.465428 8.879551 24 6 0 1.346009 6.720200 9.346120 25 6 0 0.942467 7.281829 10.650002 26 6 0 0.409316 6.470506 11.659569 27 6 0 0.024145 7.012982 12.874866 28 6 0 0.174524 8.386491 13.099244 29 6 0 0.712692 9.206918 12.101768 30 6 0 1.092253 8.653152 10.889192 31 6 0 -0.220873 8.953119 14.357192 32 1 0 4.143342 5.700716 0.373293 33 1 0 5.982897 8.833419 2.414364 34 1 0 0.856108 6.508077 4.713489 35 1 0 -0.443176 10.491883 4.627531 36 1 0 3.765453 8.310115 6.711938 37 1 0 0.508865 4.673437 9.356970 38 1 0 0.301192 5.402500 11.506953 39 1 0 -0.386359 6.377572 13.651154 40 1 0 0.829815 10.270153 12.277744 41 1 0 1.509384 9.282305 10.112195 42 1 0 5.360756 8.120036 4.807264 43 1 0 5.603797 6.363892 4.908945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228476 0.000000 3 F 5.950593 5.303857 0.000000 4 O 2.854387 4.920585 4.232122 0.000000 5 H 3.745882 5.078784 4.343250 0.978016 0.000000 6 N 7.611260 6.969487 4.047652 4.816624 4.108395 7 N 5.598051 5.956237 4.027220 2.744897 1.927710 8 N 5.648609 6.165721 2.987352 2.949670 2.510126 9 N 2.566248 5.587164 5.272656 4.211310 5.162830 10 N 9.354083 11.583809 12.167552 11.763936 12.726615 11 C 6.850020 6.455351 4.488441 4.014748 3.157102 12 C 6.914204 6.766000 3.022611 4.249017 3.759433 13 C 4.685923 6.135614 2.785956 2.416375 2.488790 14 C 3.358816 4.913290 2.985719 1.375207 1.905505 15 C 3.723411 3.689830 2.415123 2.490184 2.933923 16 C 3.612264 2.338420 3.611567 2.802333 3.143168 17 C 4.723008 1.343215 4.000011 4.126661 4.357128 18 C 5.640480 2.402911 3.561379 5.045277 5.310725 19 C 5.841322 3.592408 2.339892 4.874624 5.120016 20 C 5.124040 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871795 3.226404 2.398683 3.203570 22 C 1.742228 5.013253 4.640094 2.912947 3.868754 23 C 1.714196 6.004408 7.031336 4.523098 5.440829 24 C 2.542474 6.113690 6.599130 4.952429 5.915337 25 C 3.988977 7.097607 7.631181 6.409297 7.373585 26 C 4.704854 8.064026 8.979230 7.375097 8.331320 27 C 6.080096 9.111197 10.010570 8.709551 9.670589 28 C 6.765939 9.304882 9.876302 9.180385 10.144121 29 C 6.299483 8.492240 8.674903 8.434116 9.383751 30 C 4.982983 7.359423 7.469334 7.048863 7.997743 31 C 8.196720 10.547197 11.126957 10.608471 11.571624 32 H 7.363219 6.708862 5.453302 4.593672 3.651291 33 H 7.417434 7.262119 2.767178 4.940258 4.603738 34 H 3.020721 2.591199 4.492903 2.425331 2.778138 35 H 6.284626 2.660848 4.490306 6.026046 6.335024 36 H 3.733010 5.617670 2.997753 3.325844 4.055210 37 H 2.445793 6.605363 8.070467 5.293639 6.157271 38 H 4.432119 8.173919 9.336192 7.230796 8.160583 39 H 6.776666 9.925310 11.031992 9.501243 10.452834 40 H 7.123161 8.895773 8.799684 9.049852 9.978338 41 H 4.920463 6.860525 6.531155 6.602167 7.519023 42 H 5.269987 6.508339 2.254663 3.352163 3.524780 43 H 4.697979 6.961977 3.828266 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173342 6.618578 6.149647 0.000000 10 N 15.666126 14.235515 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805132 15.400702 12 C 1.323167 2.200120 1.340179 7.188398 14.596601 13 C 3.609618 2.432535 1.452941 4.917625 12.381942 14 C 4.478352 2.869643 2.437466 3.778631 11.382374 15 C 4.910972 3.726994 3.281247 3.577889 10.926549 16 C 5.526706 4.201880 4.193126 3.978208 11.036143 17 C 6.100657 5.144131 5.121246 4.764439 11.226513 18 C 6.362688 5.813259 5.490806 5.029001 11.068804 19 C 5.631283 5.336067 4.736713 4.990873 11.295102 20 C 4.745826 4.253244 3.528899 4.469121 11.370673 21 C 5.770394 4.327599 3.756789 2.409108 9.955505 22 C 7.078238 5.392279 5.045499 1.301669 8.877460 23 C 9.190061 7.256636 7.183272 2.307292 7.767109 24 C 9.293234 7.566119 7.257008 1.377055 6.865374 25 C 10.618422 8.979258 8.586956 2.459699 5.389593 26 C 11.799286 10.040437 9.745721 3.737190 4.831676 27 C 13.031530 11.342203 10.983331 4.876923 3.509229 28 C 13.201562 11.689190 11.194522 5.074810 2.595169 29 C 12.166219 10.800930 10.209807 4.230108 3.509801 30 C 10.840771 9.427496 8.869343 2.846611 4.832445 31 C 14.558937 13.095020 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146885 33 H 2.151106 3.228110 2.128626 7.335952 14.520227 34 H 5.849474 4.196332 4.458592 4.074374 11.136467 35 H 7.391657 6.893299 6.574817 5.479037 10.800933 36 H 6.017840 4.873645 4.030568 2.576299 9.735621 37 H 10.051810 8.035421 8.076327 3.350236 7.729768 38 H 11.846156 9.956011 9.789014 4.091128 5.632954 39 H 13.942808 12.180178 11.882102 5.839033 3.491947 40 H 12.479173 11.273897 10.588508 4.862951 3.493082 41 H 10.062336 8.801785 8.150162 2.480963 5.648330 42 H 3.934214 3.308020 2.069235 4.966931 12.171474 43 H 4.155961 2.792341 2.085205 5.149544 12.512096 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612656 1.517840 0.000000 15 C 4.645641 4.114308 2.695744 1.577388 0.000000 16 C 5.022736 5.027747 3.891038 2.589657 1.476471 17 C 5.728356 5.713266 4.984775 3.826577 2.448481 18 C 6.292928 5.846767 5.306315 4.376083 2.812364 19 C 5.791602 4.944939 4.520748 3.905632 2.442101 20 C 4.865339 3.896881 3.187935 2.689687 1.467322 21 C 5.470359 4.785871 2.599132 1.467167 1.586473 22 C 6.606363 6.171986 3.887748 2.619463 2.679732 23 C 8.505350 8.404686 6.089231 4.792605 4.887779 24 C 8.791701 8.375988 6.050792 4.834704 4.713024 25 C 10.189127 9.646972 7.336460 6.189840 5.937986 26 C 11.279898 10.865246 8.500221 7.333213 7.179256 27 C 12.569535 12.058007 9.711221 8.584657 8.344788 28 C 12.872746 12.166304 9.906940 8.852478 8.463090 29 C 11.938170 11.099425 8.935719 7.939740 7.447826 30 C 10.575019 9.796145 7.606988 6.570268 6.118727 31 C 14.267807 13.502750 11.269005 10.247557 9.817088 32 H 1.080241 3.137408 4.463141 4.870756 5.412252 33 H 3.151316 1.079551 2.875801 4.062007 4.425175 34 H 5.110748 5.455515 4.160093 2.758282 2.217626 35 H 7.344692 6.893876 6.352799 5.386284 3.812875 36 H 5.942257 4.881177 2.756778 2.175344 2.211878 37 H 9.280254 9.329170 7.031023 5.733449 5.866067 38 H 11.216780 10.978728 8.584424 7.387144 7.378662 39 H 13.423798 12.994114 10.615888 9.476087 9.294652 40 H 12.359271 11.379020 9.330773 8.420099 7.826551 41 H 9.895974 8.990347 6.913073 5.949658 5.389081 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175884 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639087 3.741351 4.074378 3.659008 2.644538 22 C 3.098133 4.146478 4.665074 4.599595 3.857581 23 C 4.748970 5.607966 6.340011 6.639628 6.124036 24 C 4.809394 5.543628 5.970772 6.148820 5.719934 25 C 6.040913 6.588704 6.823536 7.025064 6.759292 26 C 7.158615 7.707383 8.051497 8.348655 8.088128 27 C 8.344263 8.780529 8.990133 9.289438 9.131958 28 C 8.571401 8.888103 8.870711 9.091438 9.043089 29 C 7.672967 7.947803 7.781631 7.900382 7.884182 30 C 6.366468 6.747113 6.681450 6.777179 6.654632 31 C 9.926291 10.165963 10.063011 10.287612 10.314558 32 H 5.547573 6.175079 6.865750 6.523165 5.705494 33 H 5.512929 6.113398 6.001612 4.919223 3.920749 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395213 4.393310 3.715559 2.709083 37 H 5.579845 6.384201 7.203219 7.608186 7.135640 38 H 7.262640 7.902398 8.425955 8.776087 8.434432 39 H 9.230048 9.676629 9.957056 10.306618 10.140542 40 H 8.130049 8.300068 7.946942 7.990510 8.072014 41 H 5.773639 6.113672 5.893127 5.864562 5.763488 42 H 4.309150 5.251118 5.278716 4.281635 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270228 2.794424 29 C 6.492886 5.521990 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295445 7.319364 9.048542 9.453891 10.879166 33 H 5.003015 6.456216 8.792541 8.603236 9.779524 34 H 2.953478 3.063028 4.299725 4.663290 5.987348 35 H 4.923413 5.325343 6.754653 6.300147 6.963807 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288243 4.840317 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953962 6.157770 5.889764 4.632822 3.404749 41 H 4.484965 3.744566 4.035311 2.679169 2.147681 42 H 2.758852 4.154232 6.485941 6.219240 7.373021 43 H 3.082915 4.120039 6.095584 6.159889 7.451868 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227968 13.598336 12.712983 11.340642 33 H 11.050881 12.175500 12.169783 11.034508 9.786399 34 H 6.960536 8.219195 8.620550 7.867082 6.541897 35 H 8.145414 8.963240 8.751237 7.671466 6.704243 36 H 6.255147 7.325409 7.327911 6.258904 4.971230 37 H 2.922555 4.252530 5.282345 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736076 9.783912 8.717546 7.449441 43 H 8.518505 9.747293 10.032393 9.151088 7.833141 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458537 4.166984 0.000000 34 H 10.006954 5.504093 6.080884 0.000000 35 H 9.853097 7.879719 6.995929 4.191209 0.000000 36 H 8.646049 6.865143 4.864159 3.963007 5.178554 37 H 6.621964 9.745316 9.770888 5.004838 7.558326 38 H 4.582937 11.781741 11.257359 6.905171 8.589665 39 H 2.675690 14.045566 13.147778 9.024556 9.917487 40 H 2.676309 13.174793 11.220727 8.448187 7.758571 41 H 4.595884 10.705687 8.914619 6.104846 5.946184 42 H 11.092778 5.195701 2.573314 4.785296 6.272446 43 H 11.397379 4.810912 3.530611 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591471 2.279712 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590745 6.321167 4.956572 4.303199 0.000000 41 H 4.194848 4.776303 4.296273 4.955355 2.475330 42 H 2.491767 7.491309 8.824399 10.690178 8.997805 43 H 3.227704 6.971434 8.519131 10.597564 9.609837 41 42 43 41 H 0.000000 42 H 6.657795 0.000000 43 H 7.235687 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258679 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800523791 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459041817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000008 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1689 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2898 908. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 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 0.000001309 -0.000000276 -0.000000114 2 9 -0.000000292 -0.000001669 0.000000025 3 9 -0.000001129 0.000001179 0.000000067 4 8 0.000001107 0.000000638 -0.000000077 5 1 0.000001198 0.000000786 -0.000000132 6 7 0.000000056 0.000001992 -0.000000005 7 7 0.000000755 0.000001444 -0.000000088 8 7 0.000000266 0.000001775 -0.000000058 9 7 0.000000082 -0.000000160 -0.000000008 10 7 -0.000000939 -0.000001992 0.000000037 11 6 0.000000734 0.000001660 -0.000000086 12 6 -0.000000177 0.000002082 -0.000000051 13 6 0.000000203 0.000001684 0.000000007 14 6 0.000000344 0.000000916 -0.000000036 15 6 -0.000000268 0.000000139 0.000000081 16 6 -0.000000015 -0.000000455 -0.000000034 17 6 -0.000000352 -0.000001001 0.000000060 18 6 -0.000001275 -0.000000773 0.000000159 19 6 -0.000001650 -0.000000165 0.000000162 20 6 -0.000001024 0.000000409 0.000000070 21 6 -0.000000012 0.000000592 -0.000000029 22 6 0.000000398 0.000000103 -0.000000019 23 6 0.000001171 -0.000000727 -0.000000107 24 6 0.000000521 -0.000000561 -0.000000047 25 6 0.000000174 -0.000000884 0.000000004 26 6 0.000000621 -0.000001220 -0.000000088 27 6 0.000000304 -0.000001628 -0.000000068 28 6 -0.000000376 -0.000001470 -0.000000048 29 6 -0.000000792 -0.000001022 0.000000031 30 6 -0.000000545 -0.000000838 0.000000052 31 6 -0.000000837 -0.000001602 0.000000341 32 1 0.000001030 0.000001451 -0.000000092 33 1 -0.000000714 0.000002353 0.000000052 34 1 0.000000604 -0.000000595 -0.000000065 35 1 -0.000001606 -0.000001361 0.000000162 36 1 -0.000000407 0.000000902 0.000000039 37 1 0.000001637 -0.000001055 -0.000000149 38 1 0.000001196 -0.000001261 -0.000000116 39 1 0.000000660 -0.000001770 -0.000000046 40 1 -0.000001439 -0.000001023 0.000000178 41 1 -0.000000902 -0.000000540 0.000000112 42 1 -0.000000303 0.000001909 0.000000013 43 1 0.000000681 0.000002036 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000060 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 111 DE= 1.36D-12 DEPred=-6.42D-12 R=-2.13D-01 Trust test=-2.13D-01 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00031 0.00166 0.00290 0.00935 0.01084 Eigenvalues --- 0.01210 0.01499 0.01569 0.01632 0.01811 Eigenvalues --- 0.01871 0.01918 0.02020 0.02080 0.02098 Eigenvalues --- 0.02105 0.02151 0.02158 0.02182 0.02206 Eigenvalues --- 0.02208 0.02212 0.02225 0.02288 0.02407 Eigenvalues --- 0.02444 0.02525 0.02593 0.02623 0.02775 Eigenvalues --- 0.02820 0.03583 0.05066 0.05425 0.05701 Eigenvalues --- 0.05883 0.06222 0.06737 0.07049 0.07750 Eigenvalues --- 0.07824 0.08469 0.09063 0.10166 0.12390 Eigenvalues --- 0.13064 0.14717 0.15688 0.15865 0.15967 Eigenvalues --- 0.16000 0.16004 0.16009 0.16051 0.16098 Eigenvalues --- 0.16632 0.17735 0.18251 0.19469 0.21206 Eigenvalues --- 0.21967 0.22299 0.22881 0.23022 0.23896 Eigenvalues --- 0.24161 0.24312 0.24525 0.24958 0.25005 Eigenvalues --- 0.25086 0.25336 0.26008 0.27299 0.27523 Eigenvalues --- 0.28758 0.30105 0.30743 0.31247 0.32276 Eigenvalues --- 0.32399 0.33191 0.34418 0.34830 0.35005 Eigenvalues --- 0.35071 0.35221 0.35246 0.35345 0.35424 Eigenvalues --- 0.35446 0.35505 0.35603 0.35729 0.35786 Eigenvalues --- 0.35986 0.36065 0.36600 0.40434 0.41210 Eigenvalues --- 0.42151 0.42559 0.43698 0.45849 0.46591 Eigenvalues --- 0.46724 0.47851 0.48643 0.48950 0.49971 Eigenvalues --- 0.50657 0.51205 0.52113 0.52479 0.53489 Eigenvalues --- 0.54829 0.56852 0.57422 0.58238 0.61107 Eigenvalues --- 0.64728 0.68207 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-9.53230743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25389 0.74611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 0.00000 3.29233 R2 3.23936 0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 -0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 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0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.608467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727209 5.241090 7.313612 2 9 0 -1.081362 8.017139 3.886898 3 9 0 3.942444 9.708330 4.066141 4 8 0 3.113869 5.632731 4.849608 5 1 0 3.282129 5.418398 3.910317 6 7 0 5.206256 7.486941 0.927401 7 7 0 4.349419 6.049172 2.434146 8 7 0 4.957290 7.084205 3.061990 9 7 0 2.067185 7.504672 8.473889 10 7 0 -0.540577 9.411106 15.373822 11 6 0 4.522830 6.339684 1.157284 12 6 0 5.457093 7.928637 2.149186 13 6 0 4.960864 7.154025 4.513247 14 6 0 3.562651 6.916481 5.053997 15 6 0 2.450273 8.030524 4.955646 16 6 0 1.092423 7.559615 4.617336 17 6 0 0.153110 8.435553 4.211296 18 6 0 0.395678 9.854132 4.353577 19 6 0 1.685389 10.264652 4.333168 20 6 0 2.693466 9.394605 4.472765 21 6 0 3.119543 7.537867 6.307039 22 6 0 2.338259 6.871696 7.369261 23 6 0 1.066920 5.465431 8.879549 24 6 0 1.346005 6.720202 9.346119 25 6 0 0.942467 7.281830 10.650002 26 6 0 0.409304 6.470508 11.659565 27 6 0 0.024138 7.012983 12.874864 28 6 0 0.174531 8.386490 13.099249 29 6 0 0.712710 9.206915 12.101777 30 6 0 1.092267 8.653150 10.889199 31 6 0 -0.220861 8.953116 14.357198 32 1 0 4.143354 5.700714 0.373296 33 1 0 5.982905 8.833419 2.414368 34 1 0 0.856108 6.508072 4.713481 35 1 0 -0.443186 10.491874 4.627527 36 1 0 3.765444 8.310121 6.711937 37 1 0 0.508858 4.673440 9.356967 38 1 0 0.301168 5.402505 11.506944 39 1 0 -0.386375 6.377575 13.651149 40 1 0 0.829844 10.270148 12.277758 41 1 0 1.509406 9.282302 10.112206 42 1 0 5.360751 8.120044 4.807266 43 1 0 5.603797 6.363901 4.908952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228469 0.000000 3 F 5.950594 5.303855 0.000000 4 O 2.854388 4.920586 4.232123 0.000000 5 H 3.745882 5.078785 4.343249 0.978016 0.000000 6 N 7.611262 6.969495 4.047651 4.816625 4.108397 7 N 5.598051 5.956237 4.027216 2.744897 1.927710 8 N 5.648610 6.165724 2.987351 2.949671 2.510127 9 N 2.566248 5.587169 5.272660 4.211309 5.162830 10 N 9.354083 11.583826 12.167558 11.763936 12.726616 11 C 6.850021 6.455356 4.488438 4.014749 3.157103 12 C 6.914206 6.766008 3.022613 4.249019 3.759435 13 C 4.685925 6.135615 2.785957 2.416375 2.488791 14 C 3.358816 4.913291 2.985720 1.375207 1.905505 15 C 3.723409 3.689830 2.415124 2.490184 2.933922 16 C 3.612259 2.338420 3.611566 2.802334 3.143167 17 C 4.723002 1.343215 4.000010 4.126663 4.357129 18 C 5.640473 2.402911 3.561379 5.045278 5.310726 19 C 5.841316 3.592407 2.339892 4.874624 5.120016 20 C 5.124037 4.060786 1.350448 3.804004 4.058706 21 C 2.868269 4.871795 3.226406 2.398683 3.203569 22 C 1.742228 5.013253 4.640097 2.912947 3.868754 23 C 1.714196 6.004406 7.031338 4.523098 5.440829 24 C 2.542474 6.113694 6.599134 4.952429 5.915337 25 C 3.988977 7.097615 7.631185 6.409298 7.373585 26 C 4.704854 8.064026 8.979234 7.375098 8.331320 27 C 6.080097 9.111202 10.010575 8.709551 9.670590 28 C 6.765940 9.304897 9.876308 9.180385 10.144121 29 C 6.299484 8.492262 8.674909 8.434116 9.383751 30 C 4.982984 7.359443 7.469339 7.048863 7.997744 31 C 8.196720 10.547214 11.126963 10.608471 11.571625 32 H 7.363219 6.708865 5.453297 4.593672 3.651291 33 H 7.417437 7.262129 2.767184 4.940260 4.603740 34 H 3.020719 2.591200 4.492902 2.425332 2.778135 35 H 6.284616 2.660849 4.490306 6.026046 6.335024 36 H 3.733011 5.617669 2.997757 3.325844 4.055210 37 H 2.445793 6.605360 8.070469 5.293639 6.157271 38 H 4.432119 8.173910 9.336196 7.230796 8.160583 39 H 6.776666 9.925310 11.031997 9.501243 10.452834 40 H 7.123161 8.895802 8.799691 9.049852 9.978338 41 H 4.920463 6.860552 6.531161 6.602167 7.519024 42 H 5.269988 6.508339 2.254664 3.352163 3.524780 43 H 4.697982 6.961978 3.828267 2.595742 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173344 6.618577 6.149647 0.000000 10 N 15.666128 14.235514 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400704 12 C 1.323167 2.200120 1.340179 7.188400 14.596601 13 C 3.609618 2.432535 1.452941 4.917623 12.381937 14 C 4.478354 2.869642 2.437466 3.778631 11.382374 15 C 4.910975 3.726992 3.281248 3.577892 10.926555 16 C 5.526710 4.201878 4.193127 3.978213 11.036154 17 C 6.100664 5.144131 5.121249 4.764443 11.226527 18 C 6.362698 5.813260 5.490810 5.029002 11.068815 19 C 5.631290 5.336067 4.736716 4.990874 11.295110 20 C 4.745829 4.253242 3.528900 4.469124 11.370680 21 C 5.770396 4.327598 3.756790 2.409107 9.955504 22 C 7.078240 5.392278 5.045500 1.301669 8.877460 23 C 9.190063 7.256636 7.183272 2.307292 7.767110 24 C 9.293236 7.566119 7.257008 1.377055 6.865374 25 C 10.618425 8.979257 8.586955 2.459699 5.389593 26 C 11.799289 10.040437 9.745722 3.737191 4.831676 27 C 13.031533 11.342203 10.983331 4.876923 3.509229 28 C 13.201565 11.689189 11.194521 5.074810 2.595169 29 C 12.166221 10.800929 10.209805 4.230107 3.509801 30 C 10.840773 9.427495 8.869340 2.846610 4.832445 31 C 14.558939 13.095019 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146888 33 H 2.151106 3.228110 2.128626 7.335955 14.520227 34 H 5.849476 4.196329 4.458592 4.074381 11.136481 35 H 7.391668 6.893300 6.574820 5.479036 10.800945 36 H 6.017841 4.873644 4.030568 2.576297 9.735617 37 H 10.051812 8.035421 8.076328 3.350236 7.729770 38 H 11.846159 9.956012 9.789016 4.091130 5.632954 39 H 13.942810 12.180178 11.882103 5.839034 3.491947 40 H 12.479175 11.273896 10.588504 4.862950 3.493082 41 H 10.062338 8.801784 8.150158 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966929 12.171467 43 H 4.155960 2.792343 2.085205 5.149540 12.512086 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612658 1.517840 0.000000 15 C 4.645641 4.114312 2.695744 1.577387 0.000000 16 C 5.022737 5.027752 3.891038 2.589657 1.476471 17 C 5.728360 5.713273 4.984775 3.826577 2.448482 18 C 6.292933 5.846776 5.306316 4.376082 2.812364 19 C 5.791605 4.944946 4.520748 3.905632 2.442100 20 C 4.865340 3.896885 3.187935 2.689687 1.467322 21 C 5.470359 4.785873 2.599132 1.467167 1.586473 22 C 6.606364 6.171988 3.887747 2.619464 2.679733 23 C 8.505351 8.404688 6.089231 4.792606 4.887779 24 C 8.791703 8.375990 6.050790 4.834704 4.713026 25 C 10.189128 9.646973 7.336458 6.189840 5.937990 26 C 11.279899 10.865248 8.500221 7.333214 7.179258 27 C 12.569536 12.058009 9.711220 8.584658 8.344791 28 C 12.872748 12.166304 9.906935 8.852478 8.463095 29 C 11.938172 11.099425 8.935712 7.939739 7.447833 30 C 10.575020 9.796145 7.606982 6.570267 6.118734 31 C 14.267809 13.502751 11.269001 10.247556 9.817094 32 H 1.080241 3.137408 4.463141 4.870756 5.412251 33 H 3.151316 1.079551 2.875800 4.062009 4.425180 34 H 5.110748 5.455518 4.160093 2.758283 2.217626 35 H 7.344698 6.893885 6.352799 5.386283 3.812875 36 H 5.942257 4.881178 2.756777 2.175344 2.211878 37 H 9.280256 9.329172 7.031023 5.733449 5.866067 38 H 11.216782 10.978731 8.584427 7.387146 7.378662 39 H 13.423799 12.994116 10.615888 9.476088 9.294654 40 H 12.359273 11.379019 9.330764 8.420097 7.826559 41 H 9.895976 8.990346 6.913064 5.949656 5.389090 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904368 3.175882 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741350 4.074375 3.659005 2.644538 22 C 3.098134 4.146477 4.665072 4.599592 3.857581 23 C 4.748970 5.607964 6.340006 6.639624 6.124035 24 C 4.809398 5.543630 5.970772 6.148820 5.719936 25 C 6.040920 6.588710 6.823539 7.025066 6.759296 26 C 7.158617 7.707383 8.051494 8.348653 8.088130 27 C 8.344268 8.780532 8.990134 9.289439 9.131961 28 C 8.571411 8.888114 8.870719 9.091444 9.043094 29 C 7.672981 7.947820 7.781646 7.900392 7.884190 30 C 6.366481 6.747129 6.681463 6.777188 6.654639 31 C 9.926302 10.165976 10.063021 10.287619 10.314565 32 H 5.547573 6.175081 6.865754 6.523167 5.705493 33 H 5.512936 6.113407 6.001623 4.919234 3.920757 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395212 4.393307 3.715556 2.709083 37 H 5.579844 6.384198 7.203214 7.608182 7.135639 38 H 7.262638 7.902391 8.425947 8.776081 8.434432 39 H 9.230050 9.676628 9.957053 10.306616 10.140544 40 H 8.130067 8.300091 7.946962 7.990525 8.072024 41 H 5.773657 6.113694 5.893147 5.864576 5.763498 42 H 4.309150 5.251118 5.278715 4.281634 2.975030 43 H 4.676245 5.872687 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295444 7.319364 9.048543 9.453892 10.879168 33 H 5.003018 6.456219 8.792543 8.603238 9.779526 34 H 2.953479 3.063031 4.299728 4.663297 5.987357 35 H 4.923409 5.325339 6.754646 6.300145 6.963808 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737433 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758851 4.154232 6.485942 6.219239 7.373018 43 H 3.082915 4.120038 6.095584 6.159886 7.451863 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912833 13.227970 13.598339 12.712986 11.340645 33 H 11.050885 12.175503 12.169783 11.034507 9.786399 34 H 6.960541 8.219202 8.620563 7.867098 6.541913 35 H 8.145409 8.963238 8.751245 7.671482 6.704257 36 H 6.255148 7.325408 7.327908 6.258898 4.971224 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736075 9.783907 8.717537 7.449434 43 H 8.518503 9.747290 10.032385 9.151076 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005799 0.000000 33 H 13.458538 4.166984 0.000000 34 H 10.006967 5.504091 6.080888 0.000000 35 H 9.853106 7.879724 6.995941 4.191210 0.000000 36 H 8.646045 6.865143 4.864162 3.963009 5.178549 37 H 6.621966 9.745317 9.770891 5.004840 7.558318 38 H 4.582937 11.781742 11.257364 6.905170 8.589652 39 H 2.675690 14.045567 13.147781 9.024561 9.917481 40 H 2.676309 13.174797 11.220725 8.448206 7.758595 41 H 4.595884 10.705691 8.914617 6.104865 5.946207 42 H 11.092772 5.195700 2.573314 4.785295 6.272445 43 H 11.397370 4.810913 3.530608 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591474 2.279708 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590737 6.321170 4.956572 4.303199 0.000000 41 H 4.194839 4.776305 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824402 10.690178 8.997794 43 H 3.227704 6.971435 8.519135 10.597563 9.609822 41 42 43 41 H 0.000000 42 H 6.657783 0.000000 43 H 7.235672 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798043449 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456561541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000003 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2317 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3260 344. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001330 -0.000000270 -0.000000102 2 9 -0.000000267 -0.000001660 0.000000047 3 9 -0.000001170 0.000001156 0.000000112 4 8 0.000001078 0.000000651 -0.000000110 5 1 0.000001203 0.000000777 -0.000000123 6 7 -0.000000026 0.000002057 -0.000000043 7 7 0.000000900 0.000001437 -0.000000081 8 7 0.000000269 0.000001757 -0.000000055 9 7 0.000000046 -0.000000124 -0.000000012 10 7 -0.000001012 -0.000001946 0.000000107 11 6 0.000000655 0.000001622 -0.000000069 12 6 -0.000000196 0.000002076 0.000000043 13 6 0.000000259 0.000001697 -0.000000040 14 6 0.000000376 0.000000868 -0.000000033 15 6 -0.000000279 0.000000265 -0.000000017 16 6 0.000000055 -0.000000509 0.000000033 17 6 -0.000000480 -0.000000928 0.000000051 18 6 -0.000001305 -0.000000925 0.000000137 19 6 -0.000001510 -0.000000040 0.000000134 20 6 -0.000001037 0.000000355 0.000000088 21 6 0.000000018 0.000000552 -0.000000006 22 6 0.000000413 0.000000073 -0.000000030 23 6 0.000001204 -0.000000735 -0.000000102 24 6 0.000000502 -0.000000584 -0.000000055 25 6 0.000000193 -0.000000888 0.000000005 26 6 0.000000702 -0.000001247 -0.000000030 27 6 0.000000390 -0.000001480 0.000000002 28 6 -0.000000439 -0.000001421 0.000000064 29 6 -0.000000952 -0.000001086 0.000000105 30 6 -0.000000622 -0.000000789 0.000000049 31 6 -0.000000696 -0.000001752 0.000000023 32 1 0.000001023 0.000001453 -0.000000111 33 1 -0.000000728 0.000002378 0.000000043 34 1 0.000000593 -0.000000602 -0.000000038 35 1 -0.000001629 -0.000001339 0.000000134 36 1 -0.000000402 0.000000910 0.000000030 37 1 0.000001639 -0.000001054 -0.000000146 38 1 0.000001282 -0.000001288 -0.000000093 39 1 0.000000738 -0.000001787 -0.000000043 40 1 -0.000001521 -0.000001024 0.000000124 41 1 -0.000000962 -0.000000523 0.000000072 42 1 -0.000000310 0.000001889 0.000000012 43 1 0.000000675 0.000002027 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000057 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 112 DE= 8.19D-12 DEPred=-1.61D-11 R=-5.09D-01 Trust test=-5.09D-01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00137 0.00174 0.00267 0.00701 0.01080 Eigenvalues --- 0.01202 0.01403 0.01545 0.01566 0.01810 Eigenvalues --- 0.01868 0.01918 0.01940 0.02057 0.02092 Eigenvalues --- 0.02103 0.02132 0.02151 0.02163 0.02196 Eigenvalues --- 0.02208 0.02212 0.02226 0.02288 0.02394 Eigenvalues --- 0.02442 0.02519 0.02554 0.02611 0.02689 Eigenvalues --- 0.02791 0.03532 0.04380 0.05378 0.05662 Eigenvalues --- 0.05834 0.06146 0.06622 0.06920 0.07503 Eigenvalues --- 0.07754 0.08379 0.09063 0.10102 0.12368 Eigenvalues --- 0.13060 0.14206 0.15653 0.15860 0.15958 Eigenvalues --- 0.15984 0.16003 0.16008 0.16042 0.16098 Eigenvalues --- 0.16516 0.17660 0.18255 0.19456 0.21177 Eigenvalues --- 0.21944 0.22232 0.22868 0.23024 0.23891 Eigenvalues --- 0.24137 0.24239 0.24351 0.24951 0.25005 Eigenvalues --- 0.25084 0.25252 0.25985 0.27105 0.27520 Eigenvalues --- 0.28869 0.29624 0.30465 0.31147 0.31989 Eigenvalues --- 0.32283 0.33187 0.34363 0.34796 0.34996 Eigenvalues --- 0.35066 0.35222 0.35231 0.35341 0.35423 Eigenvalues --- 0.35439 0.35492 0.35594 0.35723 0.35778 Eigenvalues --- 0.35986 0.36064 0.36372 0.40414 0.41189 Eigenvalues --- 0.42174 0.42556 0.43533 0.45831 0.46286 Eigenvalues --- 0.46646 0.47847 0.48489 0.48733 0.49933 Eigenvalues --- 0.50355 0.51292 0.51733 0.52438 0.53499 Eigenvalues --- 0.54791 0.56836 0.57338 0.58150 0.61141 Eigenvalues --- 0.64723 0.67426 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.66331941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48544 0.51456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 -0.00000 0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 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-0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.008169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727216 5.241086 7.313615 2 9 0 -1.081360 8.017144 3.886908 3 9 0 3.942448 9.708328 4.066145 4 8 0 3.113869 5.632729 4.849606 5 1 0 3.282126 5.418398 3.910315 6 7 0 5.206249 7.486944 0.927398 7 7 0 4.349413 6.049174 2.434143 8 7 0 4.957288 7.084204 3.061987 9 7 0 2.067189 7.504670 8.473890 10 7 0 -0.540591 9.411111 15.373814 11 6 0 4.522822 6.339688 1.157281 12 6 0 5.457090 7.928636 2.149183 13 6 0 4.960866 7.154022 4.513244 14 6 0 3.562653 6.916479 5.053997 15 6 0 2.450277 8.030524 4.955649 16 6 0 1.092425 7.559617 4.617342 17 6 0 0.153113 8.435556 4.211303 18 6 0 0.395683 9.854134 4.353585 19 6 0 1.685395 10.264654 4.333175 20 6 0 2.693471 9.394605 4.472769 21 6 0 3.119548 7.537864 6.307040 22 6 0 2.338265 6.871693 7.369263 23 6 0 1.066926 5.465428 8.879551 24 6 0 1.346009 6.720200 9.346120 25 6 0 0.942468 7.281829 10.650002 26 6 0 0.409310 6.470507 11.659567 27 6 0 0.024139 7.012984 12.874863 28 6 0 0.174525 8.386492 13.099244 29 6 0 0.712700 9.206917 12.101771 30 6 0 1.092261 8.653151 10.889195 31 6 0 -0.220872 8.953120 14.357192 32 1 0 4.143342 5.700720 0.373292 33 1 0 5.982905 8.833417 2.414365 34 1 0 0.856109 6.508074 4.713487 35 1 0 -0.443180 10.491878 4.627537 36 1 0 3.765451 8.310117 6.711937 37 1 0 0.508865 4.673437 9.356970 38 1 0 0.301180 5.402503 11.506948 39 1 0 -0.386371 6.377575 13.651150 40 1 0 0.829828 10.270151 12.277748 41 1 0 1.509397 9.282303 10.112200 42 1 0 5.360754 8.120039 4.807264 43 1 0 5.603798 6.363895 4.908946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950594 5.303856 0.000000 4 O 2.854388 4.920586 4.232123 0.000000 5 H 3.745882 5.078784 4.343249 0.978016 0.000000 6 N 7.611262 6.969494 4.047650 4.816626 4.108397 7 N 5.598051 5.956235 4.027215 2.744897 1.927710 8 N 5.648610 6.165723 2.987350 2.949671 2.510127 9 N 2.566248 5.587164 5.272658 4.211310 5.162830 10 N 9.354083 11.583808 12.167554 11.763936 12.726615 11 C 6.850021 6.455353 4.488437 4.014749 3.157103 12 C 6.914206 6.766008 3.022612 4.249019 3.759435 13 C 4.685924 6.135615 2.785957 2.416375 2.488791 14 C 3.358816 4.913291 2.985720 1.375207 1.905504 15 C 3.723410 3.689830 2.415124 2.490184 2.933922 16 C 3.612262 2.338420 3.611567 2.802334 3.143166 17 C 4.723005 1.343215 4.000010 4.126662 4.357128 18 C 5.640476 2.402911 3.561379 5.045278 5.310725 19 C 5.841319 3.592407 2.339892 4.874624 5.120015 20 C 5.124039 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871795 3.226406 2.398683 3.203569 22 C 1.742228 5.013252 4.640096 2.912947 3.868754 23 C 1.714196 6.004405 7.031338 4.523098 5.440829 24 C 2.542474 6.113689 6.599133 4.952429 5.915337 25 C 3.988977 7.097606 7.631183 6.409298 7.373585 26 C 4.704854 8.064020 8.979232 7.375098 8.331321 27 C 6.080096 9.111192 10.010572 8.709551 9.670590 28 C 6.765939 9.304881 9.876304 9.180386 10.144121 29 C 6.299483 8.492243 8.674905 8.434116 9.383750 30 C 4.982983 7.359427 7.469336 7.048863 7.997743 31 C 8.196720 10.547196 11.126960 10.608472 11.571624 32 H 7.363220 6.708862 5.453296 4.593672 3.651292 33 H 7.417437 7.262129 2.767184 4.940260 4.603740 34 H 3.020721 2.591199 4.492902 2.425332 2.778135 35 H 6.284620 2.660848 4.490306 6.026046 6.335023 36 H 3.733010 5.617669 2.997756 3.325844 4.055210 37 H 2.445793 6.605359 8.070468 5.293639 6.157271 38 H 4.432119 8.173909 9.336195 7.230797 8.160584 39 H 6.776666 9.925302 11.031995 9.501244 10.452834 40 H 7.123161 8.895780 8.799687 9.049852 9.978337 41 H 4.920463 6.860533 6.531158 6.602167 7.519023 42 H 5.269987 6.508339 2.254664 3.352163 3.524780 43 H 4.697981 6.961978 3.828267 2.595741 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173344 6.618577 6.149647 0.000000 10 N 15.666127 14.235514 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400702 12 C 1.323167 2.200120 1.340179 7.188400 14.596602 13 C 3.609618 2.432535 1.452941 4.917624 12.381941 14 C 4.478354 2.869641 2.437466 3.778631 11.382374 15 C 4.910974 3.726990 3.281247 3.577890 10.926550 16 C 5.526709 4.201876 4.193126 3.978209 11.036144 17 C 6.100663 5.144128 5.121248 4.764439 11.226513 18 C 6.362695 5.813257 5.490808 5.028998 11.068800 19 C 5.631288 5.336064 4.736714 4.990871 11.295100 20 C 4.745828 4.253240 3.528899 4.469122 11.370674 21 C 5.770395 4.327597 3.756789 2.409107 9.955505 22 C 7.078240 5.392278 5.045500 1.301669 8.877460 23 C 9.190063 7.256636 7.183272 2.307292 7.767109 24 C 9.293236 7.566118 7.257008 1.377055 6.865374 25 C 10.618424 8.979257 8.586956 2.459699 5.389593 26 C 11.799289 10.040437 9.745723 3.737191 4.831676 27 C 13.031532 11.342203 10.983332 4.876923 3.509229 28 C 13.201563 11.689189 11.194522 5.074810 2.595169 29 C 12.166220 10.800929 10.209806 4.230107 3.509801 30 C 10.840772 9.427494 8.869341 2.846611 4.832445 31 C 14.558938 13.095019 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146885 33 H 2.151106 3.228110 2.128626 7.335955 14.520229 34 H 5.849476 4.196328 4.458592 4.074377 11.136471 35 H 7.391665 6.893297 6.574819 5.479032 10.800927 36 H 6.017841 4.873644 4.030568 2.576298 9.735620 37 H 10.051812 8.035422 8.076328 3.350236 7.729769 38 H 11.846159 9.956012 9.789016 4.091129 5.632954 39 H 13.942810 12.180178 11.882104 5.839034 3.491947 40 H 12.479173 11.273895 10.588506 4.862951 3.493083 41 H 10.062336 8.801783 8.150159 2.480962 5.648330 42 H 3.934214 3.308020 2.069235 4.966930 12.171472 43 H 4.155960 2.792344 2.085205 5.149543 12.512095 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612658 1.517840 0.000000 15 C 4.645640 4.114312 2.695744 1.577387 0.000000 16 C 5.022735 5.027751 3.891038 2.589657 1.476471 17 C 5.728357 5.713273 4.984775 3.826577 2.448481 18 C 6.292930 5.846774 5.306316 4.376082 2.812364 19 C 5.791602 4.944945 4.520748 3.905632 2.442101 20 C 4.865337 3.896885 3.187935 2.689687 1.467322 21 C 5.470359 4.785873 2.599132 1.467167 1.586473 22 C 6.606363 6.171988 3.887748 2.619464 2.679733 23 C 8.505351 8.404689 6.089232 4.792606 4.887779 24 C 8.791702 8.375990 6.050791 4.834704 4.713024 25 C 10.189127 9.646973 7.336460 6.189841 5.937987 26 C 11.279898 10.865249 8.500222 7.333214 7.179256 27 C 12.569535 12.058010 9.711222 8.584658 8.344788 28 C 12.872746 12.166305 9.906939 8.852478 8.463091 29 C 11.938170 11.099426 8.935716 7.939740 7.447828 30 C 10.575018 9.796145 7.606986 6.570267 6.118729 31 C 14.267807 13.502752 11.269005 10.247557 9.817089 32 H 1.080241 3.137408 4.463141 4.870755 5.412249 33 H 3.151316 1.079551 2.875800 4.062010 4.425180 34 H 5.110747 5.455518 4.160093 2.758283 2.217626 35 H 7.344694 6.893884 6.352799 5.386284 3.812875 36 H 5.942257 4.881178 2.756778 2.175344 2.211878 37 H 9.280256 9.329172 7.031023 5.733449 5.866067 38 H 11.216782 10.978731 8.584427 7.387146 7.378661 39 H 13.423799 12.994117 10.615890 9.476088 9.294651 40 H 12.359270 11.379020 9.330769 8.420098 7.826553 41 H 9.895974 8.990347 6.913069 5.949656 5.389084 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904368 3.175882 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741350 4.074376 3.659006 2.644538 22 C 3.098133 4.146476 4.665071 4.599592 3.857581 23 C 4.748969 5.607963 6.340006 6.639624 6.124035 24 C 4.809394 5.543626 5.970768 6.148818 5.719934 25 C 6.040914 6.588703 6.823532 7.025061 6.759293 26 C 7.158613 7.707378 8.051490 8.348650 8.088127 27 C 8.344262 8.780525 8.990126 9.289433 9.131957 28 C 8.571403 8.888102 8.870707 9.091435 9.043089 29 C 7.672970 7.947806 7.781631 7.900382 7.884184 30 C 6.366472 6.747116 6.681450 6.777178 6.654634 31 C 9.926293 10.165963 10.063008 10.287609 10.314559 32 H 5.547571 6.175077 6.865750 6.523163 5.705490 33 H 5.512936 6.113407 6.001623 4.919234 3.920757 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395212 4.393307 3.715556 2.709083 37 H 5.579843 6.384198 7.203214 7.608183 7.135639 38 H 7.262637 7.902390 8.425946 8.776080 8.434430 39 H 9.230046 9.676623 9.957047 10.306612 10.140541 40 H 8.130055 8.300073 7.946944 7.990512 8.072017 41 H 5.773646 6.113679 5.893131 5.864565 5.763491 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872687 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137153 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295444 7.319363 9.048543 9.453891 10.879166 33 H 5.003018 6.456219 8.792544 8.603239 9.779526 34 H 2.953479 3.063030 4.299726 4.663292 5.987351 35 H 4.923410 5.325339 6.754646 6.300141 6.963801 36 H 1.085130 2.130257 4.480272 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737434 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219240 7.373021 43 H 3.082915 4.120039 6.095585 6.159889 7.451867 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912832 13.227968 13.598336 12.712983 11.340641 33 H 11.050885 12.175504 12.169785 11.034509 9.786400 34 H 6.960537 8.219196 8.620554 7.867088 6.541903 35 H 8.145404 8.963230 8.751231 7.671464 6.704242 36 H 6.255148 7.325409 7.327911 6.258901 4.971227 37 H 2.922554 4.252530 5.282346 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736077 9.783911 8.717542 7.449438 43 H 8.518507 9.747294 10.032392 9.151084 7.833137 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006957 5.504090 6.080889 0.000000 35 H 9.853091 7.879719 6.995941 4.191209 0.000000 36 H 8.646048 6.865142 4.864162 3.963008 5.178550 37 H 6.621965 9.745317 9.770891 5.004838 7.558319 38 H 4.582937 11.781742 11.257364 6.905169 8.589652 39 H 2.675690 14.045566 13.147781 9.024556 9.917475 40 H 2.676309 13.174792 11.220728 8.448194 7.758573 41 H 4.595884 10.705686 8.914619 6.104854 5.946189 42 H 11.092777 5.195700 2.573314 4.785295 6.272445 43 H 11.397378 4.810913 3.530608 4.753897 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591473 2.279710 0.000000 39 H 8.314145 4.705902 2.453791 0.000000 40 H 6.590741 6.321169 4.956572 4.303199 0.000000 41 H 4.194843 4.776304 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824402 10.690180 8.997800 43 H 3.227704 6.971436 8.519136 10.597567 9.609832 41 42 43 41 H 0.000000 42 H 6.657789 0.000000 43 H 7.235681 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258679 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800395644 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458913667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000003 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3329 1225. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001287 -0.000000263 -0.000000133 2 9 -0.000000225 -0.000001666 0.000000019 3 9 -0.000001223 0.000001134 0.000000115 4 8 0.000001093 0.000000630 -0.000000112 5 1 0.000001205 0.000000779 -0.000000108 6 7 0.000000072 0.000002019 -0.000000048 7 7 0.000000910 0.000001488 -0.000000075 8 7 0.000000228 0.000001771 -0.000000062 9 7 0.000000071 -0.000000123 0.000000015 10 7 -0.000000965 -0.000001926 0.000000226 11 6 0.000000683 0.000001549 -0.000000054 12 6 -0.000000280 0.000002114 0.000000071 13 6 0.000000233 0.000001703 -0.000000081 14 6 0.000000375 0.000000862 -0.000000030 15 6 -0.000000245 0.000000302 0.000000029 16 6 -0.000000007 -0.000000475 0.000000016 17 6 -0.000000536 -0.000000986 0.000000057 18 6 -0.000001283 -0.000000865 0.000000091 19 6 -0.000001466 -0.000000162 0.000000119 20 6 -0.000001013 0.000000456 0.000000133 21 6 0.000000036 0.000000574 -0.000000005 22 6 0.000000381 0.000000061 -0.000000051 23 6 0.000001194 -0.000000709 -0.000000128 24 6 0.000000493 -0.000000605 -0.000000050 25 6 0.000000176 -0.000000870 -0.000000033 26 6 0.000000580 -0.000001230 -0.000000029 27 6 0.000000336 -0.000001350 0.000000021 28 6 -0.000000440 -0.000001392 0.000000177 29 6 -0.000000903 -0.000001167 0.000000225 30 6 -0.000000559 -0.000000778 0.000000086 31 6 -0.000000655 -0.000001870 -0.000000277 32 1 0.000001052 0.000001431 -0.000000118 33 1 -0.000000728 0.000002385 0.000000045 34 1 0.000000594 -0.000000636 -0.000000053 35 1 -0.000001644 -0.000001335 0.000000157 36 1 -0.000000407 0.000000914 0.000000031 37 1 0.000001649 -0.000001051 -0.000000146 38 1 0.000001216 -0.000001289 -0.000000124 39 1 0.000000705 -0.000001774 -0.000000087 40 1 -0.000001440 -0.000001052 0.000000140 41 1 -0.000000914 -0.000000536 0.000000086 42 1 -0.000000308 0.000001900 0.000000018 43 1 0.000000670 0.000002036 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000065 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 113 DE= 2.55D-11 DEPred=-8.01D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00027 0.00154 0.00324 0.00974 0.01076 Eigenvalues --- 0.01222 0.01517 0.01565 0.01621 0.01815 Eigenvalues --- 0.01870 0.01923 0.02014 0.02080 0.02104 Eigenvalues --- 0.02109 0.02152 0.02160 0.02188 0.02209 Eigenvalues --- 0.02213 0.02219 0.02231 0.02289 0.02398 Eigenvalues --- 0.02445 0.02531 0.02588 0.02655 0.02778 Eigenvalues --- 0.02857 0.03581 0.04918 0.05439 0.05671 Eigenvalues --- 0.05867 0.06354 0.06679 0.07087 0.07758 Eigenvalues --- 0.07902 0.08404 0.09057 0.10189 0.12451 Eigenvalues --- 0.13091 0.14580 0.15592 0.15865 0.15968 Eigenvalues --- 0.16000 0.16007 0.16011 0.16051 0.16106 Eigenvalues --- 0.16582 0.17773 0.18288 0.19548 0.21197 Eigenvalues --- 0.21931 0.22293 0.22855 0.23022 0.23882 Eigenvalues --- 0.24163 0.24293 0.24529 0.24954 0.25007 Eigenvalues --- 0.25086 0.25409 0.26006 0.27299 0.27414 Eigenvalues --- 0.28766 0.29961 0.30743 0.31036 0.31814 Eigenvalues --- 0.32595 0.33194 0.34415 0.34784 0.34989 Eigenvalues --- 0.35081 0.35221 0.35244 0.35344 0.35420 Eigenvalues --- 0.35450 0.35487 0.35610 0.35705 0.35777 Eigenvalues --- 0.35984 0.36065 0.36277 0.40501 0.41319 Eigenvalues --- 0.42215 0.42558 0.43551 0.45838 0.46531 Eigenvalues --- 0.46662 0.47852 0.48630 0.48959 0.50051 Eigenvalues --- 0.50623 0.51288 0.52104 0.52525 0.53559 Eigenvalues --- 0.54803 0.56869 0.57422 0.58205 0.61098 Eigenvalues --- 0.64667 0.67813 1.28507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.16955047D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52596 0.47404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 -0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 -0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 -0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.274253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727202 5.241092 7.313611 2 9 0 -1.081355 8.017139 3.886876 3 9 0 3.942452 9.708332 4.066158 4 8 0 3.113866 5.632732 4.849609 5 1 0 3.282132 5.418397 3.910320 6 7 0 5.206244 7.486945 0.927405 7 7 0 4.349430 6.049164 2.434151 8 7 0 4.957290 7.084204 3.061993 9 7 0 2.067181 7.504673 8.473890 10 7 0 -0.540564 9.411100 15.373831 11 6 0 4.522833 6.339679 1.157289 12 6 0 5.457079 7.928643 2.149189 13 6 0 4.960864 7.154024 4.513251 14 6 0 3.562650 6.916481 5.053999 15 6 0 2.450272 8.030527 4.955646 16 6 0 1.092424 7.559618 4.617332 17 6 0 0.153115 8.435554 4.211280 18 6 0 0.395683 9.854133 4.353555 19 6 0 1.685394 10.264655 4.333156 20 6 0 2.693469 9.394607 4.472766 21 6 0 3.119540 7.537868 6.307040 22 6 0 2.338255 6.871698 7.369261 23 6 0 1.066914 5.465433 8.879548 24 6 0 1.346001 6.720203 9.346120 25 6 0 0.942465 7.281830 10.650004 26 6 0 0.409308 6.470507 11.659568 27 6 0 0.024144 7.012980 12.874869 28 6 0 0.174536 8.386488 13.099254 29 6 0 0.712710 9.206914 12.101780 30 6 0 1.092263 8.653150 10.889201 31 6 0 -0.220852 8.953112 14.357205 32 1 0 4.143363 5.700705 0.373301 33 1 0 5.982880 8.833431 2.414369 34 1 0 0.856107 6.508075 4.713481 35 1 0 -0.443184 10.491878 4.627493 36 1 0 3.765441 8.310122 6.711938 37 1 0 0.508851 4.673442 9.356966 38 1 0 0.301173 5.402503 11.506947 39 1 0 -0.386364 6.377571 13.651155 40 1 0 0.829843 10.270147 12.277761 41 1 0 1.509399 9.282304 10.112206 42 1 0 5.360752 8.120041 4.807271 43 1 0 5.603795 6.363897 4.908955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228475 0.000000 3 F 5.950590 5.303858 0.000000 4 O 2.854388 4.920582 4.232123 0.000000 5 H 3.745883 5.078783 4.343254 0.978016 0.000000 6 N 7.611256 6.969468 4.047654 4.816620 4.108392 7 N 5.598053 5.956237 4.027231 2.744899 1.927710 8 N 5.648609 6.165714 2.987355 2.949669 2.510124 9 N 2.566248 5.587182 5.272651 4.211309 5.162831 10 N 9.354083 11.583856 12.167549 11.763935 12.726616 11 C 6.850019 6.455343 4.488450 4.014747 3.157100 12 C 6.914201 6.765982 3.022608 4.249014 3.759430 13 C 4.685925 6.135611 2.785955 2.416374 2.488788 14 C 3.358816 4.913289 2.985718 1.375207 1.905505 15 C 3.723409 3.689830 2.415123 2.490185 2.933926 16 C 3.612261 2.338420 3.611568 2.802332 3.143169 17 C 4.723007 1.343215 4.000012 4.126660 4.357128 18 C 5.640480 2.402910 3.561380 5.045276 5.310725 19 C 5.841322 3.592408 2.339892 4.874624 5.120018 20 C 5.124038 4.060786 1.350449 3.804004 4.058709 21 C 2.868269 4.871798 3.226399 2.398683 3.203570 22 C 1.742228 5.013260 4.640090 2.912947 3.868755 23 C 1.714196 6.004419 7.031333 4.523098 5.440830 24 C 2.542474 6.113710 6.599127 4.952429 5.915338 25 C 3.988977 7.097636 7.631177 6.409297 7.373586 26 C 4.704854 8.064050 8.979226 7.375097 8.331321 27 C 6.080096 9.111228 10.010566 8.709550 9.670590 28 C 6.765939 9.304923 9.876299 9.180385 10.144122 29 C 6.299484 8.492284 8.674900 8.434116 9.383753 30 C 4.982984 7.359462 7.469330 7.048863 7.997745 31 C 8.196720 10.547242 11.126954 10.608471 11.571625 32 H 7.363219 6.708856 5.453314 4.593671 3.651290 33 H 7.417430 7.262096 2.767166 4.940254 4.603735 34 H 3.020717 2.591199 4.492905 2.425331 2.778140 35 H 6.284628 2.660847 4.490306 6.026046 6.335024 36 H 3.733011 5.617673 2.997746 3.325844 4.055210 37 H 2.445793 6.605374 8.070464 5.293639 6.157272 38 H 4.432118 8.173934 9.336189 7.230795 8.160583 39 H 6.776666 9.925338 11.031989 9.501242 10.452834 40 H 7.123161 8.895824 8.799682 9.049852 9.978340 41 H 4.920463 6.860568 6.531152 6.602168 7.519026 42 H 5.269989 6.508338 2.254660 3.352163 3.524779 43 H 4.697983 6.961974 3.828265 2.595741 2.698400 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173339 6.618581 6.149646 0.000000 10 N 15.666123 14.235518 13.682916 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805132 15.400704 12 C 1.323167 2.200120 1.340179 7.188394 14.596594 13 C 3.609618 2.432534 1.452940 4.917623 12.381935 14 C 4.478349 2.869646 2.437465 3.778630 11.382373 15 C 4.910967 3.727001 3.281248 3.577893 10.926557 16 C 5.526695 4.201885 4.193123 3.978217 11.036164 17 C 6.100640 5.144133 5.121241 4.764455 11.226550 18 C 6.362672 5.813262 5.490801 5.029018 11.068844 19 C 5.631270 5.336073 4.736711 4.990885 11.295129 20 C 4.745820 4.253251 3.528899 4.469125 11.370684 21 C 5.770390 4.327602 3.756789 2.409107 9.955504 22 C 7.078235 5.392282 5.045499 1.301669 8.877460 23 C 9.190057 7.256638 7.183271 2.307292 7.767109 24 C 9.293231 7.566121 7.257007 1.377055 6.865374 25 C 10.618419 8.979260 8.586954 2.459699 5.389592 26 C 11.799283 10.040439 9.745720 3.737190 4.831676 27 C 13.031527 11.342205 10.983329 4.876923 3.509229 28 C 13.201559 11.689193 11.194519 5.074810 2.595169 29 C 12.166216 10.800934 10.209804 4.230107 3.509801 30 C 10.840768 9.427499 8.869340 2.846611 4.832445 31 C 14.558934 13.095022 12.565340 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146891 33 H 2.151106 3.228110 2.128626 7.335945 14.520216 34 H 5.849465 4.196337 4.458591 4.074381 11.136486 35 H 7.391639 6.893301 6.574812 5.479059 10.800987 36 H 6.017837 4.873647 4.030568 2.576297 9.735616 37 H 10.051806 8.035423 8.076327 3.350236 7.729769 38 H 11.846153 9.956012 9.789013 4.091129 5.632953 39 H 13.942804 12.180179 11.882100 5.839034 3.491947 40 H 12.479170 11.273901 10.588504 4.862951 3.493082 41 H 10.062334 8.801790 8.150159 2.480962 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171465 43 H 4.155963 2.792337 2.085204 5.149541 12.512083 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612652 1.517840 0.000000 15 C 4.645643 4.114301 2.695745 1.577389 0.000000 16 C 5.022734 5.027736 3.891037 2.589657 1.476470 17 C 5.728350 5.713249 4.984773 3.826577 2.448481 18 C 6.292923 5.846749 5.306314 4.376083 2.812364 19 C 5.791601 4.944924 4.520748 3.905633 2.442102 20 C 4.865342 3.896871 3.187936 2.689687 1.467322 21 C 5.470359 4.785867 2.599133 1.467167 1.586473 22 C 6.606363 6.171982 3.887748 2.619463 2.679733 23 C 8.505350 8.404683 6.089231 4.792605 4.887780 24 C 8.791702 8.375984 6.050790 4.834704 4.713027 25 C 10.189128 9.646967 7.336457 6.189840 5.937991 26 C 11.279898 10.865242 8.500218 7.333212 7.179260 27 C 12.569535 12.058003 9.711217 8.584657 8.344793 28 C 12.872748 12.166298 9.906934 8.852477 8.463097 29 C 11.938173 11.099419 8.935712 7.939739 7.447835 30 C 10.575021 9.796139 7.606983 6.570267 6.118735 31 C 14.267809 13.502744 11.268999 10.247555 9.817096 32 H 1.080241 3.137409 4.463141 4.870757 5.412256 33 H 3.151316 1.079551 2.875801 4.062002 4.425163 34 H 5.110747 5.455506 4.160092 2.758282 2.217626 35 H 7.344686 6.893858 6.352799 5.386286 3.812876 36 H 5.942257 4.881173 2.756778 2.175343 2.211878 37 H 9.280254 9.329167 7.031023 5.733449 5.866068 38 H 11.216779 10.978724 8.584423 7.387144 7.378663 39 H 13.423798 12.994109 10.615885 9.476087 9.294656 40 H 12.359275 11.379013 9.330765 8.420098 7.826561 41 H 9.895978 8.990341 6.913067 5.949657 5.389091 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904365 3.175888 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741354 4.074381 3.659011 2.644538 22 C 3.098136 4.146484 4.665082 4.599600 3.857581 23 C 4.748974 5.607975 6.340020 6.639633 6.124037 24 C 4.809403 5.543644 5.970789 6.148831 5.719938 25 C 6.040926 6.588727 6.823561 7.025080 6.759298 26 C 7.158625 7.707402 8.051518 8.348669 8.088132 27 C 8.344276 8.780553 8.990159 9.289456 9.131964 28 C 8.571419 8.888135 8.870745 9.091461 9.043098 29 C 7.672988 7.947838 7.781670 7.900408 7.884193 30 C 6.366487 6.747145 6.681485 6.777202 6.654641 31 C 9.926311 10.165998 10.063049 10.287637 10.314568 32 H 5.547574 6.175076 6.865748 6.523167 5.705499 33 H 5.512913 6.113376 6.001587 4.919201 3.920733 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477881 4.395216 4.393315 3.715562 2.709082 37 H 5.579848 6.384209 7.203228 7.608192 7.135641 38 H 7.262646 7.902410 8.425969 8.776096 8.434434 39 H 9.230060 9.676650 9.957080 10.306634 10.140547 40 H 8.130073 8.300109 7.946987 7.990541 8.072027 41 H 5.773661 6.113708 5.893167 5.864589 5.763499 42 H 4.309150 5.251118 5.278716 4.281636 2.975032 43 H 4.676244 5.872685 6.294017 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133216 4.137154 3.768407 2.486316 1.400062 31 C 8.829852 7.727397 6.620194 5.705426 4.229637 32 H 6.295446 7.319365 9.048543 9.453893 10.879169 33 H 5.003008 6.456210 8.792535 8.603229 9.779516 34 H 2.953478 3.063030 4.299728 4.663297 5.987359 35 H 4.923419 5.325354 6.754666 6.300170 6.963840 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288243 4.840318 2.737434 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758853 4.154233 6.485942 6.219239 7.373018 43 H 3.082916 4.120039 6.095584 6.159886 7.451862 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912833 13.227971 13.598341 12.712990 11.340648 33 H 11.050875 12.175493 12.169773 11.034497 9.786389 34 H 6.960544 8.219206 8.620566 7.867100 6.541914 35 H 8.145443 8.963276 8.751284 7.671518 6.704289 36 H 6.255146 7.325407 7.327907 6.258898 4.971224 37 H 2.922555 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736072 9.783906 8.717538 7.449435 43 H 8.518500 9.747286 10.032383 9.151076 7.833131 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458527 4.166984 0.000000 34 H 10.006971 5.504094 6.080871 0.000000 35 H 9.853148 7.879715 6.995904 4.191209 0.000000 36 H 8.646044 6.865144 4.864154 3.963007 5.178561 37 H 6.621965 9.745316 9.770883 5.004840 7.558338 38 H 4.582936 11.781741 11.257355 6.905174 8.589685 39 H 2.675690 14.045568 13.147770 9.024565 9.917520 40 H 2.676308 13.174801 11.220715 8.448207 7.758631 41 H 4.595884 10.705694 8.914607 6.104865 5.946236 42 H 11.092771 5.195701 2.573314 4.785296 6.272448 43 H 11.397367 4.810909 3.530618 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591472 2.279710 0.000000 39 H 8.314142 4.705902 2.453791 0.000000 40 H 6.590737 6.321169 4.956572 4.303199 0.000000 41 H 4.194841 4.776305 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824399 10.690175 8.997795 43 H 3.227705 6.971434 8.519130 10.597559 9.609824 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235676 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796430632 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454948757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000014 0.000009 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3330 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1949 1824. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001305 -0.000000308 -0.000000111 2 9 -0.000000254 -0.000001661 0.000000053 3 9 -0.000001211 0.000001154 0.000000093 4 8 0.000001122 0.000000607 -0.000000149 5 1 0.000001194 0.000000820 -0.000000051 6 7 0.000000061 0.000002069 -0.000000109 7 7 0.000000768 0.000001461 -0.000000058 8 7 0.000000247 0.000001730 -0.000000098 9 7 0.000000069 -0.000000127 0.000000042 10 7 -0.000000998 -0.000001944 0.000000074 11 6 0.000000741 0.000001671 0.000000015 12 6 -0.000000183 0.000002007 -0.000000059 13 6 0.000000232 0.000001719 -0.000000013 14 6 0.000000236 0.000000839 -0.000000037 15 6 -0.000000104 0.000000277 -0.000000030 16 6 -0.000000035 -0.000000431 -0.000000021 17 6 -0.000000458 -0.000001060 0.000000045 18 6 -0.000001273 -0.000000790 0.000000117 19 6 -0.000001505 -0.000000129 0.000000173 20 6 -0.000001063 0.000000365 0.000000074 21 6 0.000000008 0.000000593 0.000000028 22 6 0.000000435 0.000000071 -0.000000034 23 6 0.000001230 -0.000000707 -0.000000118 24 6 0.000000489 -0.000000584 -0.000000023 25 6 0.000000198 -0.000000850 -0.000000015 26 6 0.000000686 -0.000001253 -0.000000097 27 6 0.000000322 -0.000001583 0.000000002 28 6 -0.000000415 -0.000001461 -0.000000023 29 6 -0.000000839 -0.000001000 0.000000031 30 6 -0.000000583 -0.000000868 0.000000029 31 6 -0.000000760 -0.000001685 0.000000261 32 1 0.000001020 0.000001468 -0.000000087 33 1 -0.000000724 0.000002357 0.000000064 34 1 0.000000605 -0.000000626 -0.000000062 35 1 -0.000001635 -0.000001359 0.000000179 36 1 -0.000000426 0.000000894 0.000000047 37 1 0.000001630 -0.000001041 -0.000000160 38 1 0.000001237 -0.000001263 -0.000000102 39 1 0.000000697 -0.000001775 -0.000000050 40 1 -0.000001489 -0.000001023 0.000000150 41 1 -0.000000942 -0.000000532 0.000000100 42 1 -0.000000312 0.000001919 0.000000019 43 1 0.000000677 0.000002043 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000028 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 114 DE= -2.68D-11 DEPred=-1.27D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00118 0.00150 0.00248 0.00718 0.01083 Eigenvalues --- 0.01206 0.01464 0.01558 0.01566 0.01811 Eigenvalues --- 0.01868 0.01919 0.01960 0.02064 0.02097 Eigenvalues --- 0.02105 0.02131 0.02151 0.02163 0.02197 Eigenvalues --- 0.02208 0.02212 0.02227 0.02287 0.02392 Eigenvalues --- 0.02442 0.02520 0.02560 0.02624 0.02714 Eigenvalues --- 0.02827 0.03539 0.04276 0.05402 0.05673 Eigenvalues --- 0.05848 0.06205 0.06667 0.06956 0.07533 Eigenvalues --- 0.07827 0.08375 0.09090 0.10142 0.12364 Eigenvalues --- 0.13137 0.14286 0.15646 0.15861 0.15962 Eigenvalues --- 0.15987 0.16002 0.16009 0.16049 0.16101 Eigenvalues --- 0.16562 0.17680 0.18268 0.19482 0.21143 Eigenvalues --- 0.21939 0.22246 0.22850 0.23019 0.23881 Eigenvalues --- 0.24146 0.24268 0.24427 0.24942 0.25008 Eigenvalues --- 0.25086 0.25288 0.25985 0.27260 0.27406 Eigenvalues --- 0.28729 0.29652 0.30550 0.31093 0.31816 Eigenvalues --- 0.32360 0.33192 0.34381 0.34797 0.34988 Eigenvalues --- 0.35067 0.35223 0.35236 0.35341 0.35422 Eigenvalues --- 0.35444 0.35480 0.35619 0.35708 0.35777 Eigenvalues --- 0.35983 0.36066 0.36257 0.40343 0.41222 Eigenvalues --- 0.42138 0.42556 0.43782 0.45833 0.46462 Eigenvalues --- 0.46643 0.47853 0.48648 0.48731 0.49984 Eigenvalues --- 0.50394 0.51522 0.51961 0.52486 0.53539 Eigenvalues --- 0.54856 0.56864 0.57376 0.58189 0.61127 Eigenvalues --- 0.64697 0.67434 1.28344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.11767361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88813 0.11187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 -0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 -0.00000 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0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.169864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727204 5.241093 7.313611 2 9 0 -1.081364 8.017133 3.886891 3 9 0 3.942439 9.708331 4.066135 4 8 0 3.113870 5.632732 4.849609 5 1 0 3.282130 5.418399 3.910319 6 7 0 5.206263 7.486938 0.927403 7 7 0 4.349422 6.049173 2.434149 8 7 0 4.957292 7.084206 3.061992 9 7 0 2.067182 7.504674 8.473889 10 7 0 -0.540566 9.411103 15.373829 11 6 0 4.522837 6.339682 1.157287 12 6 0 5.457098 7.928636 2.149188 13 6 0 4.960863 7.154029 4.513250 14 6 0 3.562650 6.916483 5.053997 15 6 0 2.450270 8.030524 4.955643 16 6 0 1.092421 7.559613 4.617332 17 6 0 0.153108 8.435549 4.211290 18 6 0 0.395673 9.854129 4.353571 19 6 0 1.685384 10.264650 4.333163 20 6 0 2.693462 9.394605 4.472760 21 6 0 3.119539 7.537870 6.307038 22 6 0 2.338256 6.871699 7.369260 23 6 0 1.066916 5.465433 8.879547 24 6 0 1.346002 6.720204 9.346119 25 6 0 0.942466 7.281831 10.650003 26 6 0 0.409299 6.470509 11.659564 27 6 0 0.024135 7.012983 12.874864 28 6 0 0.174536 8.386489 13.099252 29 6 0 0.712720 9.206913 12.101783 30 6 0 1.092273 8.653149 10.889203 31 6 0 -0.220853 8.953114 14.357203 32 1 0 4.143361 5.700712 0.373299 33 1 0 5.982910 8.833418 2.414369 34 1 0 0.856108 6.508069 4.713477 35 1 0 -0.443192 10.491870 4.627521 36 1 0 3.765438 8.310125 6.711936 37 1 0 0.508853 4.673442 9.356965 38 1 0 0.301156 5.402507 11.506939 39 1 0 -0.386382 6.377575 13.651146 40 1 0 0.829860 10.270145 12.277766 41 1 0 1.509416 9.282301 10.112212 42 1 0 5.360747 8.120050 4.807267 43 1 0 5.603797 6.363907 4.908957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228466 0.000000 3 F 5.950595 5.303854 0.000000 4 O 2.854387 4.920587 4.232123 0.000000 5 H 3.745881 5.078784 4.343248 0.978016 0.000000 6 N 7.611263 6.969500 4.047650 4.816627 4.108398 7 N 5.598050 5.956237 4.027213 2.744897 1.927710 8 N 5.648610 6.165726 2.987350 2.949671 2.510128 9 N 2.566248 5.587173 5.272664 4.211309 5.162830 10 N 9.354083 11.583840 12.167564 11.763936 12.726615 11 C 6.850021 6.455358 4.488435 4.014749 3.157104 12 C 6.914207 6.766013 3.022614 4.249020 3.759436 13 C 4.685926 6.135616 2.785957 2.416375 2.488791 14 C 3.358816 4.913291 2.985720 1.375207 1.905504 15 C 3.723407 3.689831 2.415124 2.490184 2.933921 16 C 3.612257 2.338420 3.611566 2.802335 3.143166 17 C 4.722999 1.343215 4.000009 4.126663 4.357128 18 C 5.640470 2.402911 3.561379 5.045279 5.310725 19 C 5.841313 3.592406 2.339892 4.874624 5.120015 20 C 5.124037 4.060786 1.350448 3.804004 4.058705 21 C 2.868269 4.871794 3.226408 2.398683 3.203569 22 C 1.742228 5.013253 4.640099 2.912947 3.868754 23 C 1.714196 6.004406 7.031341 4.523097 5.440829 24 C 2.542474 6.113698 6.599138 4.952429 5.915337 25 C 3.988977 7.097622 7.631190 6.409297 7.373584 26 C 4.704853 8.064028 8.979239 7.375097 8.331320 27 C 6.080096 9.111207 10.010580 8.709550 9.670589 28 C 6.765940 9.304907 9.876313 9.180385 10.144121 29 C 6.299484 8.492276 8.674915 8.434116 9.383751 30 C 4.982984 7.359456 7.469345 7.048863 7.997744 31 C 8.196720 10.547226 11.126969 10.608471 11.571624 32 H 7.363219 6.708866 5.453294 4.593672 3.651292 33 H 7.417439 7.262135 2.767187 4.940261 4.603741 34 H 3.020717 2.591199 4.492901 2.425332 2.778134 35 H 6.284613 2.660849 4.490306 6.026046 6.335023 36 H 3.733011 5.617669 2.997761 3.325844 4.055210 37 H 2.445793 6.605359 8.070471 5.293638 6.157270 38 H 4.432118 8.173908 9.336200 7.230796 8.160582 39 H 6.776666 9.925312 11.032002 9.501243 10.452833 40 H 7.123161 8.895820 8.799697 9.049852 9.978338 41 H 4.920464 6.860569 6.531167 6.602167 7.519024 42 H 5.269989 6.508339 2.254664 3.352163 3.524781 43 H 4.697983 6.961979 3.828267 2.595742 2.698407 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173346 6.618577 6.149647 0.000000 10 N 15.666131 14.235514 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188402 14.596603 13 C 3.609618 2.432535 1.452941 4.917622 12.381934 14 C 4.478355 2.869641 2.437466 3.778631 11.382374 15 C 4.910978 3.726991 3.281248 3.577894 10.926559 16 C 5.526713 4.201877 4.193128 3.978217 11.036162 17 C 6.100669 5.144130 5.121250 4.764447 11.226537 18 C 6.362703 5.813260 5.490812 5.029006 11.068825 19 C 5.631295 5.336066 4.736717 4.990876 11.295118 20 C 4.745832 4.253240 3.528900 4.469127 11.370686 21 C 5.770397 4.327597 3.756790 2.409107 9.955504 22 C 7.078242 5.392278 5.045500 1.301669 8.877460 23 C 9.190064 7.256635 7.183272 2.307292 7.767110 24 C 9.293238 7.566118 7.257008 1.377055 6.865374 25 C 10.618427 8.979257 8.586955 2.459699 5.389593 26 C 11.799291 10.040437 9.745722 3.737191 4.831676 27 C 13.031535 11.342203 10.983331 4.876923 3.509229 28 C 13.201567 11.689189 11.194520 5.074810 2.595169 29 C 12.166224 10.800929 10.209804 4.230106 3.509801 30 C 10.840776 9.427494 8.869340 2.846610 4.832445 31 C 14.558942 13.095018 12.565341 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554786 16.146890 33 H 2.151106 3.228110 2.128626 7.335957 14.520229 34 H 5.849478 4.196327 4.458592 4.074385 11.136489 35 H 7.391674 6.893300 6.574822 5.479038 10.800956 36 H 6.017843 4.873644 4.030569 2.576296 9.735615 37 H 10.051813 8.035421 8.076328 3.350236 7.729770 38 H 11.846161 9.956011 9.789017 4.091131 5.632954 39 H 13.942812 12.180177 11.882103 5.839035 3.491947 40 H 12.479178 11.273895 10.588503 4.862950 3.493082 41 H 10.062342 8.801784 8.150158 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171464 43 H 4.155960 2.792345 2.085205 5.149537 12.512080 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612659 1.517839 0.000000 15 C 4.645642 4.114315 2.695743 1.577387 0.000000 16 C 5.022738 5.027755 3.891038 2.589657 1.476471 17 C 5.728362 5.713278 4.984775 3.826578 2.448482 18 C 6.292936 5.846781 5.306316 4.376083 2.812364 19 C 5.791606 4.944951 4.520748 3.905631 2.442100 20 C 4.865340 3.896889 3.187935 2.689687 1.467322 21 C 5.470360 4.785875 2.599132 1.467168 1.586473 22 C 6.606364 6.171989 3.887747 2.619464 2.679733 23 C 8.505352 8.404690 6.089231 4.792606 4.887779 24 C 8.791703 8.375992 6.050789 4.834704 4.713027 25 C 10.189130 9.646975 7.336456 6.189840 5.937992 26 C 11.279899 10.865250 8.500220 7.333214 7.179259 27 C 12.569537 12.058011 9.711219 8.584658 8.344793 28 C 12.872749 12.166306 9.906933 8.852478 8.463099 29 C 11.938174 11.099427 8.935709 7.939739 7.447837 30 C 10.575022 9.796147 7.606979 6.570266 6.118738 31 C 14.267810 13.502753 11.268998 10.247556 9.817097 32 H 1.080241 3.137408 4.463142 4.870756 5.412251 33 H 3.151315 1.079551 2.875800 4.062011 4.425184 34 H 5.110748 5.455520 4.160092 2.758283 2.217626 35 H 7.344701 6.893891 6.352799 5.386283 3.812875 36 H 5.942258 4.881180 2.756777 2.175344 2.211879 37 H 9.280256 9.329173 7.031023 5.733449 5.866066 38 H 11.216782 10.978733 8.584428 7.387146 7.378662 39 H 13.423799 12.994118 10.615888 9.476088 9.294655 40 H 12.359275 11.379020 9.330760 8.420097 7.826564 41 H 9.895979 8.990348 6.913061 5.949655 5.389095 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904368 3.175881 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783807 2.389212 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741350 4.074375 3.659004 2.644538 22 C 3.098135 4.146477 4.665072 4.599592 3.857582 23 C 4.748970 5.607964 6.340006 6.639623 6.124036 24 C 4.809401 5.543633 5.970774 6.148821 5.719939 25 C 6.040924 6.588715 6.823544 7.025069 6.759300 26 C 7.158619 7.707385 8.051496 8.348655 8.088132 27 C 8.344271 8.780537 8.990138 9.289442 9.131964 28 C 8.571418 8.888123 8.870727 9.091450 9.043100 29 C 7.672990 7.947832 7.781657 7.900401 7.884196 30 C 6.366489 6.747140 6.681474 6.777195 6.654645 31 C 9.926309 10.165986 10.063031 10.287626 10.314570 32 H 5.547573 6.175082 6.865756 6.523168 5.705492 33 H 5.512940 6.113413 6.001630 4.919241 3.920762 34 H 1.082050 2.112245 3.396711 3.865778 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395212 4.393307 3.715555 2.709084 37 H 5.579843 6.384197 7.203213 7.608181 7.135640 38 H 7.262637 7.902389 8.425945 8.776080 8.434433 39 H 9.230053 9.676631 9.957055 10.306618 10.140547 40 H 8.130078 8.300106 7.946977 7.990536 8.072032 41 H 5.773668 6.113709 5.893161 5.864586 5.763505 42 H 4.309150 5.251117 5.278714 4.281633 2.975029 43 H 4.676246 5.872687 6.294017 5.558894 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295444 7.319364 9.048543 9.453892 10.879169 33 H 5.003020 6.456221 8.792545 8.603240 9.779528 34 H 2.953480 3.063033 4.299729 4.663300 5.987362 35 H 4.923408 5.325338 6.754644 6.300146 6.963812 36 H 1.085130 2.130257 4.480272 3.914133 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840319 2.737433 2.738097 2.162748 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035313 2.679169 2.147681 42 H 2.758851 4.154232 6.485942 6.219238 7.373017 43 H 3.082914 4.120037 6.095583 6.159884 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912833 13.227970 13.598340 12.712989 11.340647 33 H 11.050887 12.175505 12.169785 11.034509 9.786401 34 H 6.960543 8.219206 8.620569 7.867107 6.541921 35 H 8.145410 8.963242 8.751254 7.671494 6.704268 36 H 6.255148 7.325408 7.327907 6.258895 4.971221 37 H 2.922554 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736074 9.783904 8.717533 7.449430 43 H 8.518502 9.747287 10.032380 9.151069 7.833124 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006974 5.504090 6.080891 0.000000 35 H 9.853117 7.879726 6.995949 4.191210 0.000000 36 H 8.646043 6.865143 4.864165 3.963009 5.178548 37 H 6.621966 9.745316 9.770892 5.004840 7.558315 38 H 4.582936 11.781741 11.257367 6.905170 8.589649 39 H 2.675690 14.045567 13.147783 9.024563 9.917482 40 H 2.676309 13.174800 11.220727 8.448217 7.758612 41 H 4.595884 10.705693 8.914619 6.104876 5.946223 42 H 11.092769 5.195700 2.573314 4.785295 6.272444 43 H 11.397364 4.810914 3.530606 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591476 2.279707 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590733 6.321171 4.956572 4.303199 0.000000 41 H 4.194834 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824404 10.690178 8.997789 43 H 3.227703 6.971435 8.519135 10.597562 9.609814 41 42 43 41 H 0.000000 42 H 6.657778 0.000000 43 H 7.235665 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795827825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454345977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000011 -0.000011 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2182 407. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001248 -0.000000240 -0.000000163 2 9 -0.000000228 -0.000001655 0.000000023 3 9 -0.000001306 0.000001107 0.000000181 4 8 0.000001042 0.000000633 -0.000000105 5 1 0.000001235 0.000000746 -0.000000159 6 7 0.000000006 0.000002033 -0.000000039 7 7 0.000001059 0.000001511 -0.000000064 8 7 0.000000227 0.000001782 -0.000000021 9 7 0.000000026 -0.000000175 -0.000000040 10 7 -0.000000990 -0.000001978 0.000000060 11 6 0.000000511 0.000001493 -0.000000089 12 6 -0.000000268 0.000002133 0.000000245 13 6 0.000000330 0.000001661 -0.000000187 14 6 0.000000437 0.000000960 -0.000000061 15 6 -0.000000418 0.000000347 -0.000000180 16 6 0.000000105 -0.000000517 0.000000094 17 6 -0.000000605 -0.000000950 0.000000076 18 6 -0.000001392 -0.000001137 0.000000141 19 6 -0.000001293 0.000000132 0.000000049 20 6 -0.000000895 0.000000342 0.000000147 21 6 0.000000065 0.000000459 0.000000183 22 6 0.000000451 0.000000093 -0.000000026 23 6 0.000001257 -0.000000723 -0.000000102 24 6 0.000000477 -0.000000537 -0.000000051 25 6 0.000000176 -0.000000884 -0.000000005 26 6 0.000000669 -0.000001198 -0.000000049 27 6 0.000000376 -0.000001460 -0.000000028 28 6 -0.000000424 -0.000001468 0.000000007 29 6 -0.000000924 -0.000001121 0.000000095 30 6 -0.000000603 -0.000000813 0.000000062 31 6 -0.000000720 -0.000001683 0.000000153 32 1 0.000001043 0.000001426 -0.000000156 33 1 -0.000000727 0.000002433 0.000000025 34 1 0.000000585 -0.000000601 -0.000000037 35 1 -0.000001674 -0.000001279 0.000000123 36 1 -0.000000405 0.000000944 -0.000000005 37 1 0.000001647 -0.000001069 -0.000000125 38 1 0.000001273 -0.000001307 -0.000000101 39 1 0.000000723 -0.000001784 -0.000000032 40 1 -0.000001497 -0.000001015 0.000000145 41 1 -0.000000943 -0.000000527 0.000000073 42 1 -0.000000322 0.000001867 0.000000011 43 1 0.000000668 0.000002019 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002433 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000056 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 115 DE= -1.05D-11 DEPred=-4.17D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00127 0.00159 0.00295 0.00906 0.01079 Eigenvalues --- 0.01206 0.01442 0.01524 0.01587 0.01809 Eigenvalues --- 0.01870 0.01920 0.02014 0.02063 0.02091 Eigenvalues --- 0.02105 0.02151 0.02154 0.02173 0.02204 Eigenvalues --- 0.02211 0.02215 0.02226 0.02285 0.02376 Eigenvalues --- 0.02443 0.02512 0.02568 0.02611 0.02722 Eigenvalues --- 0.02836 0.03563 0.04262 0.05419 0.05509 Eigenvalues --- 0.05834 0.06197 0.06634 0.07005 0.07607 Eigenvalues --- 0.07874 0.08248 0.09073 0.10140 0.12416 Eigenvalues --- 0.12975 0.14094 0.15495 0.15862 0.15964 Eigenvalues --- 0.15994 0.16003 0.16009 0.16051 0.16103 Eigenvalues --- 0.16540 0.17740 0.18261 0.19313 0.21144 Eigenvalues --- 0.21800 0.22140 0.22832 0.23016 0.23845 Eigenvalues --- 0.24127 0.24275 0.24465 0.24921 0.25003 Eigenvalues --- 0.25038 0.25298 0.25973 0.26856 0.27363 Eigenvalues --- 0.28398 0.29691 0.30549 0.30620 0.31649 Eigenvalues --- 0.32432 0.33190 0.34396 0.34767 0.34975 Eigenvalues --- 0.35074 0.35212 0.35225 0.35342 0.35400 Eigenvalues --- 0.35431 0.35477 0.35607 0.35701 0.35781 Eigenvalues --- 0.35983 0.36066 0.36187 0.40384 0.41086 Eigenvalues --- 0.42147 0.42450 0.42708 0.45833 0.46519 Eigenvalues --- 0.46634 0.47850 0.48583 0.48854 0.50033 Eigenvalues --- 0.50334 0.51257 0.51698 0.52516 0.53534 Eigenvalues --- 0.54655 0.56844 0.57347 0.58170 0.61182 Eigenvalues --- 0.64604 0.67444 1.28252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.49325639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27358919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05237 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00001 0.00001 2.98084 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 -0.23623 D60 -2.57341 0.00000 0.00000 -0.00001 -0.00001 -2.57342 D61 2.28089 0.00000 0.00000 0.00000 0.00000 2.28089 D62 -0.05630 0.00000 0.00000 0.00000 0.00000 -0.05629 D63 3.12890 -0.00000 0.00000 -0.00000 -0.00000 3.12889 D64 -0.20710 0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02922 D66 2.91797 0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 0.00000 0.00000 -0.00001 -0.00001 -2.84938 D68 0.46051 -0.00000 0.00000 -0.00001 -0.00001 0.46050 D69 0.48306 -0.00000 0.00000 -0.00001 -0.00001 0.48306 D70 -2.49024 -0.00000 0.00000 -0.00001 -0.00001 -2.49025 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25003 D72 2.71212 0.00000 0.00000 0.00001 0.00001 2.71213 D73 2.79424 0.00000 0.00000 0.00002 0.00002 2.79426 D74 -0.24736 0.00000 0.00000 0.00001 0.00001 -0.24735 D75 -0.05144 0.00000 0.00000 0.00003 0.00003 -0.05141 D76 3.07329 -0.00000 0.00000 0.00003 0.00003 3.07332 D77 1.28509 0.00000 0.00000 0.00003 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0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.573078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727232 5.241076 7.313624 2 9 0 -1.081338 8.017181 3.886900 3 9 0 3.942492 9.708324 4.066198 4 8 0 3.113855 5.632727 4.849602 5 1 0 3.282119 5.418394 3.910312 6 7 0 5.206192 7.486960 0.927395 7 7 0 4.349408 6.049158 2.434137 8 7 0 4.957276 7.084192 3.061982 9 7 0 2.067195 7.504664 8.473893 10 7 0 -0.540626 9.411113 15.373800 11 6 0 4.522788 6.339690 1.157275 12 6 0 5.457047 7.928644 2.149179 13 6 0 4.960869 7.153996 4.513240 14 6 0 3.562658 6.916468 5.054000 15 6 0 2.450290 8.030530 4.955664 16 6 0 1.092437 7.559636 4.617356 17 6 0 0.153138 8.435583 4.211302 18 6 0 0.395722 9.854158 4.353571 19 6 0 1.685438 10.264670 4.333175 20 6 0 2.693501 9.394609 4.472790 21 6 0 3.119565 7.537851 6.307048 22 6 0 2.338277 6.871684 7.369269 23 6 0 1.066939 5.465419 8.879559 24 6 0 1.346016 6.720194 9.346124 25 6 0 0.942468 7.281826 10.650002 26 6 0 0.409358 6.470496 11.659586 27 6 0 0.024179 7.012975 12.874879 28 6 0 0.174507 8.386493 13.099237 29 6 0 0.712635 9.206926 12.101744 30 6 0 1.092205 8.653158 10.889172 31 6 0 -0.220899 8.953123 14.357181 32 1 0 4.143307 5.700724 0.373286 33 1 0 5.982849 8.833433 2.414361 34 1 0 0.856107 6.508097 4.713511 35 1 0 -0.443140 10.491914 4.627498 36 1 0 3.765479 8.310095 6.711945 37 1 0 0.508877 4.673429 9.356980 38 1 0 0.301276 5.402484 11.506985 39 1 0 -0.386293 6.377560 13.651181 40 1 0 0.829719 10.270168 12.277704 41 1 0 1.509306 9.282316 10.112162 42 1 0 5.360776 8.120004 4.807266 43 1 0 5.603793 6.363855 4.908927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228505 0.000000 3 F 5.950586 5.303865 0.000000 4 O 2.854387 4.920575 4.232121 0.000000 5 H 3.745885 5.078779 4.343259 0.978017 0.000000 6 N 7.611248 6.969422 4.047652 4.816613 4.108384 7 N 5.598054 5.956227 4.027245 2.744900 1.927709 8 N 5.648604 6.165696 2.987357 2.949667 2.510120 9 N 2.566248 5.587167 5.272631 4.211310 5.162832 10 N 9.354081 11.583795 12.167521 11.763936 12.726616 11 C 6.850017 6.455312 4.488460 4.014743 3.157097 12 C 6.914192 6.765943 3.022598 4.249008 3.759423 13 C 4.685918 6.135606 2.785953 2.416373 2.488783 14 C 3.358814 4.913287 2.985714 1.375206 1.905506 15 C 3.723418 3.689828 2.415121 2.490186 2.933932 16 C 3.612278 2.338420 3.611572 2.802329 3.143173 17 C 4.723034 1.343215 4.000017 4.126654 4.357126 18 C 5.640511 2.402909 3.561380 5.045272 5.310722 19 C 5.841347 3.592411 2.339891 4.874625 5.120020 20 C 5.124047 4.060786 1.350449 3.804003 4.058712 21 C 2.868268 4.871802 3.226387 2.398682 3.203571 22 C 1.742227 5.013265 4.640077 2.912947 3.868756 23 C 1.714196 6.004434 7.031323 4.523098 5.440832 24 C 2.542474 6.113701 6.599108 4.952429 5.915339 25 C 3.988976 7.097611 7.631154 6.409297 7.373586 26 C 4.704853 8.064059 8.979204 7.375096 8.331322 27 C 6.080096 9.111222 10.010542 8.709550 9.670591 28 C 6.765938 9.304874 9.876272 9.180385 10.144122 29 C 6.299481 8.492202 8.674871 8.434117 9.383751 30 C 4.982981 7.359386 7.469303 7.048864 7.997744 31 C 8.196718 10.547185 11.126926 10.608471 11.571625 32 H 7.363219 6.708828 5.453328 4.593670 3.651289 33 H 7.417418 7.262050 2.767139 4.940247 4.603727 34 H 3.020727 2.591199 4.492911 2.425329 2.778150 35 H 6.284671 2.660843 4.490305 6.026047 6.335023 36 H 3.733008 5.617678 2.997726 3.325843 4.055209 37 H 2.445794 6.605394 8.070456 5.293640 6.157275 38 H 4.432119 8.173980 9.336168 7.230793 8.160583 39 H 6.776666 9.925352 11.031966 9.501242 10.452835 40 H 7.123158 8.895712 8.799651 9.049853 9.978338 41 H 4.920460 6.860458 6.531123 6.602168 7.519023 42 H 5.269982 6.508339 2.254656 3.352162 3.524775 43 H 4.697971 6.961968 3.828262 2.595738 2.698388 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173325 6.618583 6.149646 0.000000 10 N 15.666108 14.235521 13.682922 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805126 15.400695 12 C 1.323167 2.200121 1.340179 7.188383 14.596589 13 C 3.609617 2.432533 1.452940 4.917631 12.381955 14 C 4.478341 2.869649 2.437463 3.778630 11.382376 15 C 4.910949 3.727007 3.281244 3.577880 10.926534 16 C 5.526670 4.201887 4.193115 3.978197 11.036121 17 C 6.100598 5.144125 5.121224 4.764442 11.226502 18 C 6.362620 5.813250 5.490782 5.029016 11.068808 19 C 5.631228 5.336068 4.736697 4.990884 11.295103 20 C 4.745795 4.253255 3.528893 4.469113 11.370658 21 C 5.770379 4.327604 3.756786 2.409108 9.955507 22 C 7.078224 5.392284 5.045497 1.301669 8.877461 23 C 9.190047 7.256640 7.183269 2.307292 7.767106 24 C 9.293218 7.566123 7.257006 1.377055 6.865373 25 C 10.618405 8.979262 8.586955 2.459699 5.389592 26 C 11.799269 10.040439 9.745715 3.737187 4.831676 27 C 13.031512 11.342206 10.983326 4.876920 3.509228 28 C 13.201544 11.689195 11.194523 5.074810 2.595169 29 C 12.166200 10.800937 10.209813 4.230111 3.509802 30 C 10.840752 9.427502 8.869348 2.846615 4.832445 31 C 14.558918 13.095025 12.565345 6.476610 1.159956 32 H 2.151139 2.100236 3.131392 8.554781 16.146878 33 H 2.151105 3.228111 2.128628 7.335932 14.520211 34 H 5.849453 4.196347 4.458590 4.074353 11.136433 35 H 7.391581 6.893289 6.574793 5.479069 10.800956 36 H 6.017826 4.873649 4.030564 2.576304 9.735631 37 H 10.051797 8.035425 8.076325 3.350237 7.729763 38 H 11.846138 9.956010 9.789002 4.091122 5.632954 39 H 13.942790 12.180180 11.882095 5.839030 3.491945 40 H 12.479154 11.273906 10.588517 4.862956 3.493084 41 H 10.062317 8.801793 8.150171 2.480970 5.648331 42 H 3.934214 3.308021 2.069235 4.966938 12.171490 43 H 4.155966 2.792328 2.085204 5.149558 12.512124 11 12 13 14 15 11 C 0.000000 12 C 2.093201 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054502 3.612644 1.517839 0.000000 15 C 4.645638 4.114283 2.695748 1.577392 0.000000 16 C 5.022722 5.027712 3.891035 2.589656 1.476469 17 C 5.728324 5.713212 4.984768 3.826575 2.448480 18 C 6.292890 5.846705 5.306311 4.376083 2.812363 19 C 5.791577 4.944885 4.520749 3.905638 2.442105 20 C 4.865333 3.896846 3.187937 2.689688 1.467321 21 C 5.470355 4.785856 2.599133 1.467166 1.586474 22 C 6.606359 6.171971 3.887749 2.619463 2.679731 23 C 8.505346 8.404674 6.089231 4.792604 4.887781 24 C 8.791696 8.375974 6.050795 4.834703 4.713018 25 C 10.189121 9.646957 7.336466 6.189840 5.937977 26 C 11.279891 10.865229 8.500217 7.333209 7.179253 27 C 12.569528 12.057991 9.711221 8.584654 8.344782 28 C 12.872739 12.166290 9.906950 8.852478 8.463077 29 C 11.938162 11.099414 8.935738 7.939743 7.447806 30 C 10.575011 9.796134 7.607007 6.570271 6.118707 31 C 14.267799 13.502737 11.269017 10.247557 9.817074 32 H 1.080242 3.137410 4.463141 4.870757 5.412254 33 H 3.151317 1.079551 2.875803 4.061991 4.425138 34 H 5.110747 5.455494 4.160093 2.758282 2.217625 35 H 7.344649 6.893811 6.352800 5.386291 3.812879 36 H 5.942253 4.881162 2.756779 2.175342 2.211877 37 H 9.280251 9.329159 7.031021 5.733449 5.866071 38 H 11.216774 10.978706 8.584409 7.387136 7.378665 39 H 13.423792 12.994096 10.615882 9.476083 9.294650 40 H 12.359262 11.379012 9.330801 8.420105 7.826525 41 H 9.895965 8.990339 6.913101 5.949664 5.389053 42 H 4.146586 2.666704 1.086070 2.177752 2.915640 43 H 3.904362 3.175895 1.092814 2.119589 3.567151 16 17 18 19 20 16 C 0.000000 17 C 1.347014 0.000000 18 C 2.412431 1.446182 0.000000 19 C 2.783814 2.389217 1.353626 0.000000 20 C 2.439556 2.727921 2.346314 1.338914 0.000000 21 C 2.639087 3.741359 4.074392 3.659022 2.644538 22 C 3.098132 4.146489 4.665095 4.599612 3.857580 23 C 4.748976 5.607988 6.340042 6.639651 6.124039 24 C 4.809388 5.543637 5.970793 6.148836 5.719929 25 C 6.040901 6.588707 6.823552 7.025075 6.759283 26 C 7.158619 7.707409 8.051534 8.348679 8.088126 27 C 8.344261 8.780547 8.990165 9.289457 9.131952 28 C 8.571382 8.888096 8.870719 9.091441 9.043075 29 C 7.672932 7.947773 7.781615 7.900370 7.884161 30 C 6.366433 6.747084 6.681435 6.777168 6.654611 31 C 9.926270 10.165953 10.063016 10.287613 10.314543 32 H 5.547567 6.175052 6.865717 6.523147 5.705494 33 H 5.512883 6.113331 6.001534 4.919150 3.920697 34 H 1.082050 2.112246 3.396709 3.865785 3.430149 35 H 3.310038 2.181115 1.088788 2.160812 3.326640 36 H 3.477880 4.395221 4.393327 3.715574 2.709082 37 H 5.579853 6.384227 7.203253 7.608212 7.135645 38 H 7.262660 7.902444 8.426011 8.776122 8.434435 39 H 9.230056 9.676660 9.957099 10.306645 10.140541 40 H 8.130003 8.300019 7.946906 7.990484 8.071987 41 H 5.773587 6.113616 5.893085 5.864533 5.763458 42 H 4.309153 5.251120 5.278720 4.281643 2.975037 43 H 4.676242 5.872681 6.294016 5.558899 4.224392 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539546 1.475933 0.000000 26 C 6.093778 4.721069 3.028389 2.508343 1.400615 27 C 7.279650 5.973839 4.409632 3.779561 2.421903 28 C 7.451670 6.309443 5.209106 4.270227 2.794424 29 C 6.492891 5.521991 4.950442 3.765428 2.422062 30 C 5.133221 4.137156 3.768403 2.486315 1.400062 31 C 8.829854 7.727398 6.620192 5.705425 4.229637 32 H 6.295444 7.319362 9.048541 9.453887 10.879161 33 H 5.002993 6.456197 8.792524 8.603217 9.779505 34 H 2.953472 3.063018 4.299719 4.663271 5.987323 35 H 4.923438 5.325378 6.754703 6.300189 6.963844 36 H 1.085130 2.130259 4.480273 3.914138 4.953283 37 H 4.931803 3.482818 1.080098 2.211372 2.943406 38 H 6.288234 4.840311 2.737438 2.738095 2.162747 39 H 8.220316 6.865118 5.070725 4.653150 3.404464 40 H 6.953969 6.157774 5.889760 4.632822 3.404749 41 H 4.484974 3.744570 4.035306 2.679168 2.147681 42 H 2.758854 4.154234 6.485941 6.219244 7.373029 43 H 3.082920 4.120045 6.095584 6.159899 7.451883 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386024 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912829 13.227965 13.598329 12.712974 11.340633 33 H 11.050858 12.175478 12.169764 11.034494 9.786384 34 H 6.960528 8.219180 8.620519 7.867035 6.541851 35 H 8.145477 8.963297 8.751265 7.671464 6.704242 36 H 6.255143 7.325407 7.327919 6.258921 4.971248 37 H 2.922558 4.252531 5.282342 5.303568 4.304198 38 H 1.084260 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613461 9.736075 9.783925 8.717570 7.449465 43 H 8.518505 9.747299 10.032417 9.151126 7.833177 31 32 33 34 35 31 C 0.000000 32 H 15.005789 0.000000 33 H 13.458520 4.166985 0.000000 34 H 10.006920 5.504098 6.080853 0.000000 35 H 9.853121 7.879678 6.995847 4.191210 0.000000 36 H 8.646057 6.865142 4.864139 3.963001 5.178583 37 H 6.621960 9.745316 9.770873 5.004835 7.558379 38 H 4.582938 11.781741 11.257331 6.905179 8.589749 39 H 2.675690 14.045564 13.147752 9.024552 9.917559 40 H 2.676308 13.174781 11.220718 8.448129 7.758543 41 H 4.595884 10.705675 8.914608 6.104784 5.946151 42 H 11.092793 5.195702 2.573315 4.785298 6.272457 43 H 11.397405 4.810904 3.530631 4.753895 7.327037 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591457 2.279724 0.000000 39 H 8.314137 4.705906 2.453793 0.000000 40 H 6.590770 6.321159 4.956572 4.303198 0.000000 41 H 4.194879 4.776295 4.296273 4.955355 2.475331 42 H 2.491769 7.491308 8.824381 10.690170 8.997841 43 H 3.227712 6.971433 8.519113 10.597562 9.609888 41 42 43 41 H 0.000000 42 H 6.657832 0.000000 43 H 7.235738 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258687 0.0643702 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8808565767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8467083537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000023 0.000032 -0.000021 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2502. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3014 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3228 3102. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001392 -0.000000611 0.000000009 2 9 -0.000000294 -0.000001678 0.000000113 3 9 -0.000001190 0.000001192 0.000000082 4 8 0.000001213 0.000000379 -0.000000428 5 1 0.000001031 0.000000931 0.000000245 6 7 0.000000230 0.000002424 -0.000000770 7 7 0.000000641 0.000001701 0.000000145 8 7 0.000000477 0.000001519 -0.000000444 9 7 0.000000130 0.000000073 0.000000259 10 7 -0.000001048 -0.000001763 0.000000330 11 6 0.000001013 0.000001667 0.000000376 12 6 -0.000000481 0.000001658 -0.000000061 13 6 0.000000175 0.000001898 -0.000000077 14 6 0.000000081 0.000000814 0.000000230 15 6 0.000000164 0.000000115 0.000000089 16 6 -0.000000190 -0.000000206 -0.000000088 17 6 -0.000000284 -0.000001382 -0.000000065 18 6 -0.000001319 -0.000000193 0.000000038 19 6 -0.000001672 -0.000000308 0.000000236 20 6 -0.000001079 0.000000214 0.000000096 21 6 0.000000026 0.000000808 -0.000000143 22 6 0.000000226 0.000000059 -0.000000082 23 6 0.000001094 -0.000000671 -0.000000291 24 6 0.000000649 -0.000000659 0.000000010 25 6 0.000000190 -0.000000785 -0.000000071 26 6 0.000000685 -0.000001428 -0.000000149 27 6 0.000000196 -0.000001592 0.000000259 28 6 -0.000000405 -0.000001379 -0.000000022 29 6 -0.000000824 -0.000000757 0.000000153 30 6 -0.000000550 -0.000000936 0.000000000 31 6 -0.000000669 -0.000002033 -0.000000136 32 1 0.000001032 0.000001513 -0.000000001 33 1 -0.000000739 0.000002195 0.000000118 34 1 0.000000667 -0.000000615 -0.000000108 35 1 -0.000001564 -0.000001508 0.000000244 36 1 -0.000000477 0.000000802 0.000000099 37 1 0.000001675 -0.000000971 -0.000000251 38 1 0.000001192 -0.000001137 -0.000000070 39 1 0.000000708 -0.000001743 -0.000000135 40 1 -0.000001452 -0.000001119 0.000000128 41 1 -0.000000939 -0.000000538 0.000000142 42 1 -0.000000313 0.000001904 0.000000074 43 1 0.000000602 0.000002143 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000669 RMS 0.000000126 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 116 DE= 6.55D-11 DEPred=-3.57D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00075 0.00195 0.00285 0.00898 0.01072 Eigenvalues --- 0.01201 0.01482 0.01551 0.01597 0.01812 Eigenvalues --- 0.01871 0.01922 0.02020 0.02075 0.02098 Eigenvalues --- 0.02106 0.02151 0.02153 0.02172 0.02205 Eigenvalues --- 0.02212 0.02213 0.02226 0.02289 0.02396 Eigenvalues --- 0.02446 0.02526 0.02592 0.02626 0.02743 Eigenvalues --- 0.02826 0.03559 0.04868 0.05419 0.05533 Eigenvalues --- 0.05838 0.06185 0.06661 0.07000 0.07648 Eigenvalues --- 0.07752 0.08346 0.09046 0.10066 0.12345 Eigenvalues --- 0.13026 0.14624 0.15680 0.15861 0.15966 Eigenvalues --- 0.15997 0.16002 0.16009 0.16052 0.16091 Eigenvalues --- 0.16599 0.17751 0.18275 0.19398 0.21169 Eigenvalues --- 0.21956 0.22247 0.22877 0.23001 0.23883 Eigenvalues --- 0.24165 0.24305 0.24483 0.24951 0.25003 Eigenvalues --- 0.25039 0.25308 0.26004 0.27027 0.27587 Eigenvalues --- 0.28508 0.30011 0.30647 0.30945 0.32095 Eigenvalues --- 0.32447 0.33198 0.34405 0.34803 0.34991 Eigenvalues --- 0.35060 0.35222 0.35241 0.35342 0.35420 Eigenvalues --- 0.35441 0.35490 0.35595 0.35715 0.35782 Eigenvalues --- 0.35985 0.36064 0.36494 0.40332 0.41057 Eigenvalues --- 0.42141 0.42556 0.43393 0.45838 0.46570 Eigenvalues --- 0.46699 0.47847 0.48530 0.48846 0.50071 Eigenvalues --- 0.50623 0.50970 0.51748 0.52521 0.53461 Eigenvalues --- 0.54643 0.56867 0.57367 0.58176 0.61217 Eigenvalues --- 0.64764 0.67580 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.73533791D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39722 0.60278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55986 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05237 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98084 -0.00000 -0.00001 0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 0.00000 2.77284 R25 2.99800 0.00000 -0.00000 0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.881556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727209 5.241089 7.313614 2 9 0 -1.081351 8.017148 3.886883 3 9 0 3.942461 9.708331 4.066167 4 8 0 3.113865 5.632731 4.849608 5 1 0 3.282129 5.418396 3.910319 6 7 0 5.206230 7.486947 0.927401 7 7 0 4.349424 6.049163 2.434148 8 7 0 4.957286 7.084201 3.061990 9 7 0 2.067186 7.504671 8.473891 10 7 0 -0.540582 9.411104 15.373823 11 6 0 4.522822 6.339680 1.157285 12 6 0 5.457071 7.928643 2.149185 13 6 0 4.960866 7.154018 4.513247 14 6 0 3.562653 6.916478 5.054000 15 6 0 2.450277 8.030528 4.955651 16 6 0 1.092428 7.559622 4.617338 17 6 0 0.153121 8.435561 4.211286 18 6 0 0.395692 9.854139 4.353560 19 6 0 1.685404 10.264659 4.333162 20 6 0 2.693476 9.394608 4.472772 21 6 0 3.119547 7.537864 6.307042 22 6 0 2.338261 6.871695 7.369264 23 6 0 1.066920 5.465430 8.879550 24 6 0 1.346005 6.720201 9.346121 25 6 0 0.942466 7.281829 10.650004 26 6 0 0.409318 6.470504 11.659572 27 6 0 0.024150 7.012979 12.874870 28 6 0 0.174529 8.386489 13.099249 29 6 0 0.712694 9.206916 12.101773 30 6 0 1.092252 8.653152 10.889195 31 6 0 -0.220865 8.953115 14.357199 32 1 0 4.143348 5.700708 0.373298 33 1 0 5.982872 8.833431 2.414365 34 1 0 0.856109 6.508080 4.713488 35 1 0 -0.443174 10.491885 4.627497 36 1 0 3.765451 8.310116 6.711940 37 1 0 0.508856 4.673440 9.356968 38 1 0 0.301195 5.402499 11.506955 39 1 0 -0.386352 6.377569 13.651159 40 1 0 0.829816 10.270151 12.277749 41 1 0 1.509380 9.282306 10.112198 42 1 0 5.360757 8.120035 4.807268 43 1 0 5.603796 6.363890 4.908948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228480 0.000000 3 F 5.950589 5.303860 0.000000 4 O 2.854387 4.920581 4.232123 0.000000 5 H 3.745882 5.078781 4.343255 0.978016 0.000000 6 N 7.611255 6.969457 4.047655 4.816619 4.108390 7 N 5.598052 5.956234 4.027234 2.744899 1.927710 8 N 5.648608 6.165710 2.987357 2.949669 2.510124 9 N 2.566248 5.587178 5.272647 4.211309 5.162831 10 N 9.354083 11.583839 12.167543 11.763936 12.726616 11 C 6.850018 6.455335 4.488454 4.014746 3.157099 12 C 6.914199 6.765973 3.022607 4.249013 3.759428 13 C 4.685924 6.135610 2.785954 2.416374 2.488788 14 C 3.358816 4.913289 2.985717 1.375207 1.905505 15 C 3.723411 3.689829 2.415123 2.490185 2.933927 16 C 3.612264 2.338420 3.611569 2.802332 3.143170 17 C 4.723012 1.343215 4.000013 4.126659 4.357127 18 C 5.640487 2.402910 3.561380 5.045276 5.310725 19 C 5.841327 3.592409 2.339891 4.874625 5.120018 20 C 5.124039 4.060786 1.350449 3.804004 4.058710 21 C 2.868269 4.871799 3.226397 2.398683 3.203570 22 C 1.742228 5.013261 4.640087 2.912947 3.868755 23 C 1.714196 6.004420 7.031330 4.523097 5.440829 24 C 2.542474 6.113707 6.599123 4.952429 5.915338 25 C 3.988977 7.097628 7.631172 6.409297 7.373585 26 C 4.704853 8.064049 8.979221 7.375096 8.331320 27 C 6.080096 9.111224 10.010561 8.709550 9.670589 28 C 6.765939 9.304909 9.876293 9.180385 10.144121 29 C 6.299483 8.492264 8.674893 8.434116 9.383752 30 C 4.982983 7.359444 7.469325 7.048863 7.997745 31 C 8.196719 10.547226 11.126948 10.608471 11.571625 32 H 7.363217 6.708849 5.453318 4.593670 3.651289 33 H 7.417428 7.262085 2.767160 4.940252 4.603733 34 H 3.020719 2.591199 4.492906 2.425330 2.778141 35 H 6.284637 2.660846 4.490306 6.026047 6.335024 36 H 3.733010 5.617674 2.997742 3.325843 4.055210 37 H 2.445793 6.605375 8.070461 5.293638 6.157272 38 H 4.432118 8.173941 9.336184 7.230794 8.160582 39 H 6.776666 9.925337 11.031984 9.501242 10.452833 40 H 7.123161 8.895797 8.799675 9.049852 9.978339 41 H 4.920463 6.860543 6.531146 6.602168 7.519025 42 H 5.269988 6.508337 2.254658 3.352163 3.524778 43 H 4.697981 6.961973 3.828263 2.595741 2.698399 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173337 6.618581 6.149646 0.000000 10 N 15.666121 14.235519 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400702 12 C 1.323168 2.200120 1.340179 7.188392 14.596595 13 C 3.609618 2.432534 1.452940 4.917625 12.381941 14 C 4.478348 2.869646 2.437465 3.778631 11.382374 15 C 4.910963 3.727002 3.281247 3.577891 10.926552 16 C 5.526689 4.201884 4.193121 3.978213 11.036153 17 C 6.100630 5.144131 5.121237 4.764452 11.226537 18 C 6.362660 5.813260 5.490797 5.029018 11.068833 19 C 5.631262 5.336072 4.736708 4.990885 11.295121 20 C 4.745815 4.253252 3.528898 4.469123 11.370678 21 C 5.770389 4.327602 3.756789 2.409108 9.955505 22 C 7.078233 5.392282 5.045499 1.301669 8.877460 23 C 9.190055 7.256638 7.183271 2.307292 7.767109 24 C 9.293228 7.566121 7.257007 1.377055 6.865374 25 C 10.618417 8.979260 8.586955 2.459699 5.389593 26 C 11.799281 10.040439 9.745720 3.737190 4.831676 27 C 13.031524 11.342205 10.983329 4.876922 3.509229 28 C 13.201557 11.689193 11.194521 5.074810 2.595169 29 C 12.166214 10.800934 10.209807 4.230108 3.509801 30 C 10.840766 9.427500 8.869343 2.846612 4.832445 31 C 14.558932 13.095023 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146887 33 H 2.151106 3.228110 2.128626 7.335943 14.520217 34 H 5.849461 4.196338 4.458589 4.074376 11.136473 35 H 7.391626 6.893299 6.574808 5.479061 10.800977 36 H 6.017836 4.873648 4.030568 2.576298 9.735620 37 H 10.051804 8.035423 8.076327 3.350236 7.729768 38 H 11.846150 9.956011 9.789011 4.091128 5.632954 39 H 13.942802 12.180179 11.882100 5.839033 3.491947 40 H 12.479168 11.273902 10.588508 4.862952 3.493082 41 H 10.062331 8.801790 8.150163 2.480964 5.648330 42 H 3.934215 3.308021 2.069235 4.966932 12.171472 43 H 4.155964 2.792335 2.085204 5.149545 12.512094 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054504 3.612651 1.517840 0.000000 15 C 4.645642 4.114297 2.695745 1.577389 0.000000 16 C 5.022731 5.027730 3.891036 2.589656 1.476470 17 C 5.728344 5.713240 4.984771 3.826576 2.448481 18 C 6.292916 5.846739 5.306313 4.376083 2.812364 19 C 5.791596 4.944916 4.520748 3.905634 2.442103 20 C 4.865340 3.896866 3.187935 2.689687 1.467322 21 C 5.470358 4.785865 2.599133 1.467167 1.586473 22 C 6.606362 6.171980 3.887748 2.619463 2.679733 23 C 8.505348 8.404681 6.089232 4.792605 4.887780 24 C 8.791700 8.375982 6.050792 4.834703 4.713025 25 C 10.189126 9.646966 7.336460 6.189840 5.937988 26 C 11.279896 10.865240 8.500219 7.333212 7.179258 27 C 12.569533 12.058001 9.711219 8.584656 8.344791 28 C 12.872746 12.166297 9.906939 8.852478 8.463093 29 C 11.938171 11.099419 8.935719 7.939740 7.447828 30 C 10.575019 9.796139 7.606989 6.570268 6.118729 31 C 14.267807 13.502744 11.269004 10.247556 9.817091 32 H 1.080241 3.137408 4.463141 4.870757 5.412255 33 H 3.151316 1.079551 2.875801 4.061999 4.425157 34 H 5.110746 5.455502 4.160092 2.758282 2.217626 35 H 7.344678 6.893848 6.352799 5.386287 3.812877 36 H 5.942257 4.881172 2.756779 2.175343 2.211878 37 H 9.280252 9.329165 7.031023 5.733449 5.866068 38 H 11.216778 10.978721 8.584422 7.387142 7.378663 39 H 13.423796 12.994107 10.615886 9.476086 9.294654 40 H 12.359272 11.379014 9.330774 8.420099 7.826553 41 H 9.895976 8.990341 6.913075 5.949658 5.389083 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904365 3.175889 1.092813 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741355 4.074384 3.659013 2.644538 22 C 3.098135 4.146485 4.665085 4.599602 3.857581 23 C 4.748973 5.607976 6.340023 6.639636 6.124036 24 C 4.809399 5.543642 5.970789 6.148832 5.719936 25 C 6.040920 6.588721 6.823558 7.025078 6.759295 26 C 7.158622 7.707402 8.051520 8.348669 8.088130 27 C 8.344272 8.780550 8.990159 9.289454 9.131961 28 C 8.571410 8.888124 8.870738 9.091455 9.043092 29 C 7.672975 7.947823 7.781657 7.900398 7.884186 30 C 6.366475 6.747131 6.681473 6.777194 6.654635 31 C 9.926301 10.165986 10.063040 10.287630 10.314562 32 H 5.547572 6.175070 6.865741 6.523163 5.705498 33 H 5.512905 6.113365 6.001575 4.919189 3.920724 34 H 1.082050 2.112245 3.396710 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395217 4.393317 3.715564 2.709082 37 H 5.579848 6.384210 7.203231 7.608194 7.135640 38 H 7.262648 7.902415 8.425976 8.776100 8.434434 39 H 9.230058 9.676650 9.957081 10.306634 10.140545 40 H 8.130057 8.300088 7.946968 7.990527 8.072018 41 H 5.773645 6.113687 5.893149 5.864576 5.763490 42 H 4.309150 5.251117 5.278716 4.281636 2.975031 43 H 4.676244 5.872683 6.294016 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950446 3.765428 2.422063 30 C 5.133217 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295445 7.319364 9.048541 9.453891 10.879167 33 H 5.003005 6.456208 8.792533 8.603227 9.779514 34 H 2.953476 3.063028 4.299725 4.663291 5.987351 35 H 4.923423 5.325359 6.754672 6.300173 6.963839 36 H 1.085130 2.130258 4.480272 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288242 4.840317 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953963 6.157771 5.889764 4.632822 3.404749 41 H 4.484966 3.744566 4.035311 2.679169 2.147681 42 H 2.758853 4.154233 6.485942 6.219241 7.373022 43 H 3.082917 4.120041 6.095585 6.159890 7.451867 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227968 13.598338 12.712986 11.340644 33 H 11.050872 12.175491 12.169772 11.034498 9.786389 34 H 6.960540 8.219199 8.620555 7.867086 6.541900 35 H 8.145448 8.963278 8.751277 7.671504 6.704278 36 H 6.255146 7.325407 7.327910 6.258903 4.971229 37 H 2.922555 4.252530 5.282345 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736075 9.783911 8.717546 7.449442 43 H 8.518503 9.747291 10.032392 9.151088 7.833141 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458527 4.166984 0.000000 34 H 10.006959 5.504093 6.080866 0.000000 35 H 9.853138 7.879707 6.995891 4.191209 0.000000 36 H 8.646047 6.865144 4.864152 3.963006 5.178566 37 H 6.621964 9.745314 9.770881 5.004838 7.558344 38 H 4.582937 11.781739 11.257350 6.905174 8.589696 39 H 2.675690 14.045565 13.147768 9.024561 9.917525 40 H 2.676309 13.174796 11.220717 8.448190 7.758610 41 H 4.595884 10.705690 8.914608 6.104847 5.946217 42 H 11.092777 5.195701 2.573314 4.785295 6.272449 43 H 11.397377 4.810908 3.530620 4.753896 7.327033 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591469 2.279713 0.000000 39 H 8.314142 4.705903 2.453791 0.000000 40 H 6.590745 6.321167 4.956572 4.303199 0.000000 41 H 4.194849 4.776302 4.296273 4.955355 2.475330 42 H 2.491769 7.491310 8.824397 10.690176 8.997806 43 H 3.227707 6.971436 8.519128 10.597561 9.609838 41 42 43 41 H 0.000000 42 H 6.657797 0.000000 43 H 7.235689 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799273535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457791571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000011 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2525 1760. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001312 -0.000000261 -0.000000119 2 9 -0.000000235 -0.000001669 0.000000041 3 9 -0.000001168 0.000001166 0.000000076 4 8 0.000001120 0.000000631 -0.000000056 5 1 0.000001210 0.000000801 -0.000000138 6 7 0.000000022 0.000002005 0.000000040 7 7 0.000000806 0.000001418 -0.000000137 8 7 0.000000237 0.000001760 -0.000000018 9 7 0.000000043 -0.000000147 -0.000000007 10 7 -0.000000985 -0.000001961 0.000000086 11 6 0.000000677 0.000001627 -0.000000059 12 6 -0.000000135 0.000002120 -0.000000067 13 6 0.000000228 0.000001666 -0.000000014 14 6 0.000000317 0.000000884 -0.000000023 15 6 -0.000000250 0.000000262 -0.000000074 16 6 0.000000012 -0.000000473 -0.000000005 17 6 -0.000000504 -0.000000930 0.000000081 18 6 -0.000001261 -0.000000946 0.000000176 19 6 -0.000001499 -0.000000050 0.000000134 20 6 -0.000001113 0.000000378 0.000000110 21 6 0.000000044 0.000000533 0.000000024 22 6 0.000000421 0.000000061 -0.000000051 23 6 0.000001225 -0.000000710 -0.000000121 24 6 0.000000491 -0.000000573 -0.000000034 25 6 0.000000188 -0.000000863 0.000000000 26 6 0.000000647 -0.000001206 -0.000000067 27 6 0.000000347 -0.000001488 -0.000000018 28 6 -0.000000419 -0.000001457 0.000000039 29 6 -0.000000884 -0.000001094 0.000000081 30 6 -0.000000577 -0.000000830 0.000000064 31 6 -0.000000739 -0.000001710 0.000000119 32 1 0.000001025 0.000001457 -0.000000101 33 1 -0.000000710 0.000002377 0.000000051 34 1 0.000000594 -0.000000634 -0.000000047 35 1 -0.000001638 -0.000001342 0.000000131 36 1 -0.000000411 0.000000921 0.000000034 37 1 0.000001641 -0.000001058 -0.000000138 38 1 0.000001263 -0.000001296 -0.000000103 39 1 0.000000720 -0.000001776 -0.000000044 40 1 -0.000001498 -0.000001020 0.000000144 41 1 -0.000000944 -0.000000532 0.000000081 42 1 -0.000000300 0.000001930 0.000000017 43 1 0.000000684 0.000002032 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000019 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 117 DE= -3.05D-11 DEPred=-4.88D-11 R= 6.24D-01 Trust test= 6.24D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00144 0.00190 0.00286 0.00839 0.01076 Eigenvalues --- 0.01204 0.01460 0.01542 0.01574 0.01812 Eigenvalues --- 0.01870 0.01922 0.02004 0.02061 0.02094 Eigenvalues --- 0.02105 0.02141 0.02151 0.02166 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02289 0.02399 Eigenvalues --- 0.02444 0.02522 0.02576 0.02623 0.02718 Eigenvalues --- 0.02825 0.03549 0.04541 0.05427 0.05618 Eigenvalues --- 0.05875 0.06117 0.06638 0.06976 0.07564 Eigenvalues --- 0.07689 0.08330 0.09026 0.10104 0.12391 Eigenvalues --- 0.13025 0.14299 0.15651 0.15860 0.15962 Eigenvalues --- 0.15991 0.16002 0.16009 0.16045 0.16092 Eigenvalues --- 0.16579 0.17695 0.18266 0.19408 0.21162 Eigenvalues --- 0.21938 0.22209 0.22873 0.22999 0.23888 Eigenvalues --- 0.24148 0.24284 0.24405 0.24944 0.25004 Eigenvalues --- 0.25045 0.25275 0.25994 0.27028 0.27491 Eigenvalues --- 0.28523 0.29828 0.30515 0.30903 0.31995 Eigenvalues --- 0.32326 0.33181 0.34368 0.34792 0.34991 Eigenvalues --- 0.35052 0.35222 0.35234 0.35342 0.35419 Eigenvalues --- 0.35438 0.35487 0.35589 0.35714 0.35781 Eigenvalues --- 0.35985 0.36063 0.36382 0.40282 0.41061 Eigenvalues --- 0.42146 0.42552 0.43274 0.45837 0.46414 Eigenvalues --- 0.46645 0.47836 0.48387 0.48801 0.50009 Eigenvalues --- 0.50390 0.50957 0.51731 0.52481 0.53454 Eigenvalues --- 0.54630 0.56852 0.57351 0.58150 0.61213 Eigenvalues --- 0.64727 0.67591 1.28410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-7.29880645D-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= 1.43692264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 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2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 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0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.274016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727231 5.241078 7.313621 2 9 0 -1.081354 8.017179 3.886929 3 9 0 3.942471 9.708324 4.066159 4 8 0 3.113859 5.632728 4.849601 5 1 0 3.282116 5.418397 3.910309 6 7 0 5.206229 7.486941 0.927391 7 7 0 4.349404 6.049165 2.434136 8 7 0 4.957282 7.084193 3.061980 9 7 0 2.067193 7.504667 8.473889 10 7 0 -0.540621 9.411113 15.373800 11 6 0 4.522805 6.339683 1.157274 12 6 0 5.457077 7.928630 2.149176 13 6 0 4.960867 7.154007 4.513237 14 6 0 3.562655 6.916472 5.053995 15 6 0 2.450287 8.030529 4.955658 16 6 0 1.092430 7.559634 4.617356 17 6 0 0.153124 8.435581 4.211321 18 6 0 0.395707 9.854157 4.353601 19 6 0 1.685422 10.264667 4.333189 20 6 0 2.693490 9.394609 4.472781 21 6 0 3.119561 7.537856 6.307043 22 6 0 2.338275 6.871688 7.369265 23 6 0 1.066938 5.465422 8.879554 24 6 0 1.346014 6.720197 9.346120 25 6 0 0.942467 7.281828 10.649999 26 6 0 0.409350 6.470498 11.659579 27 6 0 0.024172 7.012976 12.874874 28 6 0 0.174509 8.386493 13.099235 29 6 0 0.712643 9.206925 12.101746 30 6 0 1.092212 8.653157 10.889173 31 6 0 -0.220895 8.953121 14.357180 32 1 0 4.143321 5.700718 0.373286 33 1 0 5.982892 8.833410 2.414358 34 1 0 0.856106 6.508093 4.713503 35 1 0 -0.443151 10.491908 4.627551 36 1 0 3.765472 8.310101 6.711941 37 1 0 0.508875 4.673432 9.356974 38 1 0 0.301260 5.402487 11.506976 39 1 0 -0.386305 6.377562 13.651173 40 1 0 0.829733 10.270166 12.277709 41 1 0 1.509317 9.282315 10.112166 42 1 0 5.360764 8.120020 4.807259 43 1 0 5.603795 6.363874 4.908933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228489 0.000000 3 F 5.950595 5.303858 0.000000 4 O 2.854386 4.920584 4.232123 0.000000 5 H 3.745882 5.078787 4.343251 0.978016 0.000000 6 N 7.611258 6.969485 4.047653 4.816622 4.108392 7 N 5.598050 5.956242 4.027225 2.744897 1.927709 8 N 5.648606 6.165721 2.987353 2.949669 2.510124 9 N 2.566248 5.587147 5.272652 4.211310 5.162830 10 N 9.354082 11.583767 12.167547 11.763936 12.726615 11 C 6.850019 6.455354 4.488445 4.014746 3.157100 12 C 6.914201 6.765997 3.022610 4.249015 3.759430 13 C 4.685919 6.135614 2.785955 2.416374 2.488788 14 C 3.358814 4.913290 2.985719 1.375207 1.905505 15 C 3.723417 3.689830 2.415123 2.490185 2.933926 16 C 3.612273 2.338420 3.611568 2.802334 3.143172 17 C 4.723021 1.343215 4.000012 4.126661 4.357131 18 C 5.640494 2.402910 3.561379 5.045277 5.310727 19 C 5.841333 3.592408 2.339891 4.874625 5.120018 20 C 5.124046 4.060786 1.350449 3.804004 4.058708 21 C 2.868269 4.871795 3.226403 2.398683 3.203570 22 C 1.742228 5.013250 4.640093 2.912947 3.868755 23 C 1.714196 6.004409 7.031336 4.523097 5.440829 24 C 2.542474 6.113677 6.599128 4.952429 5.915337 25 C 3.988977 7.097584 7.631177 6.409297 7.373584 26 C 4.704853 8.064026 8.979226 7.375096 8.331320 27 C 6.080096 9.111188 10.010566 8.709550 9.670589 28 C 6.765938 9.304846 9.876297 9.180385 10.144120 29 C 6.299482 8.492181 8.674898 8.434117 9.383750 30 C 4.982982 7.359366 7.469329 7.048864 7.997743 31 C 8.196719 10.547158 11.126953 10.608471 11.571624 32 H 7.363220 6.708868 5.453307 4.593671 3.651290 33 H 7.417431 7.262112 2.767172 4.940256 4.603735 34 H 3.020728 2.591199 4.492904 2.425332 2.778143 35 H 6.284644 2.660847 4.490306 6.026048 6.335026 36 H 3.733008 5.617670 2.997753 3.325844 4.055209 37 H 2.445794 6.605366 8.070467 5.293638 6.157272 38 H 4.432119 8.173943 9.336188 7.230793 8.160582 39 H 6.776666 9.925315 11.031989 9.501242 10.452833 40 H 7.123159 8.895695 8.799679 9.049854 9.978337 41 H 4.920461 6.860445 6.531150 6.602169 7.519022 42 H 5.269983 6.508338 2.254661 3.352163 3.524778 43 H 4.697972 6.961977 3.828265 2.595742 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173340 6.618579 6.149648 0.000000 10 N 15.666125 14.235517 13.682924 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400701 12 C 1.323167 2.200120 1.340179 7.188398 14.596603 13 C 3.609618 2.432534 1.452940 4.917629 12.381951 14 C 4.478352 2.869644 2.437466 3.778631 11.382376 15 C 4.910971 3.726999 3.281248 3.577883 10.926538 16 C 5.526705 4.201886 4.193127 3.978194 11.036119 17 C 6.100654 5.144136 5.121246 4.764425 11.226482 18 C 6.362684 5.813263 5.490805 5.028991 11.068776 19 C 5.631279 5.336072 4.736713 4.990867 11.295084 20 C 4.745824 4.253248 3.528900 4.469116 11.370662 21 C 5.770393 4.327600 3.756789 2.409108 9.955506 22 C 7.078237 5.392280 5.045499 1.301669 8.877461 23 C 9.190058 7.256636 7.183270 2.307292 7.767107 24 C 9.293232 7.566119 7.257008 1.377055 6.865373 25 C 10.618420 8.979258 8.586957 2.459699 5.389592 26 C 11.799283 10.040436 9.745719 3.737188 4.831676 27 C 13.031527 11.342203 10.983330 4.876921 3.509229 28 C 13.201560 11.689191 11.194526 5.074810 2.595169 29 C 12.166218 10.800933 10.209815 4.230110 3.509801 30 C 10.840770 9.427499 8.869350 2.846615 4.832445 31 C 14.558935 13.095021 12.565348 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146881 33 H 2.151106 3.228110 2.128626 7.335951 14.520231 34 H 5.849475 4.196339 4.458595 4.074359 11.136441 35 H 7.391651 6.893303 6.574816 5.479029 10.800903 36 H 6.017840 4.873646 4.030568 2.576303 9.735629 37 H 10.051807 8.035421 8.076326 3.350236 7.729765 38 H 11.846150 9.956007 9.789006 4.091123 5.632954 39 H 13.942804 12.180177 11.882098 5.839031 3.491947 40 H 12.479174 11.273902 10.588519 4.862955 3.493082 41 H 10.062336 8.801789 8.150173 2.480969 5.648330 42 H 3.934214 3.308021 2.069235 4.966936 12.171486 43 H 4.155961 2.792339 2.085204 5.149551 12.512112 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612655 1.517840 0.000000 15 C 4.645644 4.114306 2.695744 1.577389 0.000000 16 C 5.022740 5.027745 3.891038 2.589657 1.476470 17 C 5.728359 5.713262 4.984774 3.826577 2.448481 18 C 6.292930 5.846761 5.306315 4.376083 2.812364 19 C 5.791604 4.944934 4.520748 3.905634 2.442102 20 C 4.865342 3.896877 3.187935 2.689688 1.467322 21 C 5.470360 4.785870 2.599132 1.467167 1.586473 22 C 6.606363 6.171984 3.887748 2.619463 2.679731 23 C 8.505349 8.404684 6.089230 4.792604 4.887780 24 C 8.791700 8.375987 6.050794 4.834703 4.713019 25 C 10.189126 9.646971 7.336465 6.189841 5.937979 26 C 11.279896 10.865242 8.500217 7.333210 7.179254 27 C 12.569533 12.058005 9.711220 8.584656 8.344785 28 C 12.872744 12.166305 9.906947 8.852479 8.463081 29 C 11.938169 11.099430 8.935734 7.939744 7.447811 30 C 10.575017 9.796149 7.607003 6.570271 6.118712 31 C 14.267805 13.502753 11.269014 10.247558 9.817078 32 H 1.080241 3.137408 4.463141 4.870757 5.412256 33 H 3.151316 1.079551 2.875801 4.062005 4.425169 34 H 5.110754 5.455515 4.160093 2.758282 2.217626 35 H 7.344692 6.893869 6.352799 5.386286 3.812876 36 H 5.942258 4.881176 2.756777 2.175344 2.211879 37 H 9.280253 9.329168 7.031021 5.733448 5.866069 38 H 11.216778 10.978719 8.584412 7.387138 7.378664 39 H 13.423796 12.994109 10.615883 9.476084 9.294651 40 H 12.359270 11.379028 9.330795 8.420105 7.826532 41 H 9.895973 8.990355 6.913095 5.949664 5.389060 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904366 3.175885 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639086 3.741351 4.074379 3.659011 2.644539 22 C 3.098129 4.146475 4.665075 4.599597 3.857581 23 C 4.748969 5.607968 6.340016 6.639633 6.124038 24 C 4.809384 5.543618 5.970766 6.148817 5.719931 25 C 6.040898 6.588686 6.823522 7.025056 6.759286 26 C 7.158612 7.707383 8.051500 8.348657 8.088127 27 C 8.344256 8.780523 8.990130 9.289436 9.131954 28 C 8.571380 8.888076 8.870687 9.091423 9.043079 29 C 7.672933 7.947757 7.781588 7.900354 7.884167 30 C 6.366434 6.747068 6.681409 6.777152 6.654617 31 C 9.926269 10.165933 10.062985 10.287595 10.314548 32 H 5.547579 6.175084 6.865753 6.523169 5.705498 33 H 5.512924 6.113390 6.001602 4.919213 3.920742 34 H 1.082050 2.112246 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477879 4.395214 4.393313 3.715562 2.709085 37 H 5.579845 6.384205 7.203226 7.608193 7.135643 38 H 7.262650 7.902416 8.425975 8.776099 8.434435 39 H 9.230048 9.676633 9.957063 10.306623 10.140542 40 H 8.130006 8.300007 7.946882 7.990472 8.071994 41 H 5.773591 6.113607 5.893064 5.864521 5.763465 42 H 4.309149 5.251117 5.278714 4.281634 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093779 4.721070 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409633 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492890 5.521991 4.950443 3.765428 2.422063 30 C 5.133221 4.137156 3.768403 2.486315 1.400062 31 C 8.829855 7.727398 6.620192 5.705425 4.229637 32 H 6.295446 7.319364 9.048542 9.453889 10.879164 33 H 5.003012 6.456214 8.792538 8.603234 9.779524 34 H 2.953475 3.063021 4.299721 4.663276 5.987329 35 H 4.923417 5.325347 6.754663 6.300144 6.963795 36 H 1.085130 2.130258 4.480272 3.914137 4.953282 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288236 4.840313 2.737438 2.738095 2.162747 39 H 8.220317 6.865119 5.070725 4.653150 3.404464 40 H 6.953969 6.157773 5.889761 4.632822 3.404749 41 H 4.484973 3.744569 4.035307 2.679169 2.147681 42 H 2.758851 4.154233 6.485941 6.219243 7.373027 43 H 3.082915 4.120040 6.095582 6.159894 7.451876 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435214 2.454159 3.720390 32 H 11.912830 13.227967 13.598333 12.712978 11.340637 33 H 11.050876 12.175497 12.169785 11.034515 9.786406 34 H 6.960530 8.219184 8.620526 7.867046 6.541861 35 H 8.145423 8.963241 8.751212 7.671417 6.704197 36 H 6.255144 7.325408 7.327918 6.258918 4.971245 37 H 2.922558 4.252531 5.282342 5.303570 4.304199 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736076 9.783922 8.717565 7.449460 43 H 8.518501 9.747294 10.032407 9.151112 7.833165 31 32 33 34 35 31 C 0.000000 32 H 15.005793 0.000000 33 H 13.458541 4.166984 0.000000 34 H 10.006928 5.504101 6.080881 0.000000 35 H 9.853068 7.879721 6.995918 4.191210 0.000000 36 H 8.646056 6.865144 4.864157 3.963005 5.178560 37 H 6.621961 9.745315 9.770885 5.004835 7.558337 38 H 4.582937 11.781741 11.257348 6.905179 8.589694 39 H 2.675689 14.045566 13.147771 9.024553 9.917501 40 H 2.676309 13.174787 11.220740 8.448142 7.758500 41 H 4.595884 10.705681 8.914630 6.104798 5.946112 42 H 11.092790 5.195701 2.573314 4.785295 6.272446 43 H 11.397394 4.810910 3.530613 4.753898 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591459 2.279722 0.000000 39 H 8.314138 4.705906 2.453792 0.000000 40 H 6.590765 6.321161 4.956572 4.303199 0.000000 41 H 4.194874 4.776296 4.296273 4.955355 2.475330 42 H 2.491767 7.491309 8.824385 10.690172 8.997833 43 H 3.227703 6.971432 8.519114 10.597558 9.609872 41 42 43 41 H 0.000000 42 H 6.657823 0.000000 43 H 7.235722 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258685 0.0643702 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8803986110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8462504038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1867 1306. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001311 -0.000000254 -0.000000117 2 9 -0.000000350 -0.000001696 0.000000017 3 9 -0.000001049 0.000001206 0.000000085 4 8 0.000001030 0.000000551 -0.000000122 5 1 0.000001182 0.000000749 -0.000000136 6 7 -0.000000051 0.000001870 0.000000185 7 7 0.000000689 0.000001193 -0.000000120 8 7 0.000000396 0.000001914 0.000000194 9 7 0.000000125 -0.000000173 -0.000000073 10 7 -0.000000976 -0.000001955 0.000000129 11 6 0.000000869 0.000001911 -0.000000311 12 6 -0.000000259 0.000002119 -0.000000415 13 6 0.000000224 0.000001649 0.000000128 14 6 0.000000500 0.000001152 0.000000013 15 6 -0.000000496 -0.000000086 0.000000085 16 6 0.000000095 -0.000000479 0.000000011 17 6 -0.000000315 -0.000000892 0.000000043 18 6 -0.000001396 -0.000000893 0.000000099 19 6 -0.000001653 0.000000018 0.000000118 20 6 -0.000000960 0.000000330 0.000000147 21 6 -0.000000054 0.000000578 0.000000003 22 6 0.000000431 0.000000155 -0.000000006 23 6 0.000001121 -0.000000787 -0.000000107 24 6 0.000000567 -0.000000526 -0.000000088 25 6 0.000000171 -0.000000920 0.000000018 26 6 0.000000592 -0.000001268 -0.000000020 27 6 0.000000326 -0.000001516 -0.000000052 28 6 -0.000000417 -0.000001374 0.000000080 29 6 -0.000000866 -0.000001090 0.000000165 30 6 -0.000000539 -0.000000742 0.000000075 31 6 -0.000000713 -0.000001749 -0.000000012 32 1 0.000001045 0.000001449 -0.000000034 33 1 -0.000000746 0.000002346 0.000000085 34 1 0.000000607 -0.000000557 -0.000000053 35 1 -0.000001586 -0.000001374 0.000000160 36 1 -0.000000427 0.000000924 -0.000000003 37 1 0.000001648 -0.000001070 -0.000000142 38 1 0.000001185 -0.000001254 -0.000000123 39 1 0.000000660 -0.000001781 -0.000000076 40 1 -0.000001419 -0.000001051 0.000000151 41 1 -0.000000890 -0.000000539 0.000000104 42 1 -0.000000297 0.000001903 -0.000000001 43 1 0.000000684 0.000002007 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000080 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 118 DE= 1.64D-11 DEPred=-5.27D-12 R=-3.10D+00 Trust test=-3.10D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00026 0.00181 0.00328 0.00923 0.01085 Eigenvalues --- 0.01221 0.01490 0.01571 0.01648 0.01813 Eigenvalues --- 0.01871 0.01922 0.02038 0.02084 0.02101 Eigenvalues --- 0.02106 0.02151 0.02155 0.02177 0.02207 Eigenvalues --- 0.02213 0.02217 0.02226 0.02292 0.02415 Eigenvalues --- 0.02445 0.02535 0.02591 0.02652 0.02814 Eigenvalues --- 0.02858 0.03579 0.05071 0.05447 0.05641 Eigenvalues --- 0.05855 0.06233 0.06772 0.07218 0.07697 Eigenvalues --- 0.07857 0.08501 0.09072 0.10182 0.12489 Eigenvalues --- 0.13092 0.14877 0.15728 0.15876 0.15970 Eigenvalues --- 0.16002 0.16009 0.16013 0.16055 0.16097 Eigenvalues --- 0.16669 0.17771 0.18267 0.19533 0.21172 Eigenvalues --- 0.21987 0.22386 0.22874 0.23006 0.23895 Eigenvalues --- 0.24178 0.24314 0.24539 0.24961 0.25007 Eigenvalues --- 0.25089 0.25345 0.26013 0.27331 0.27549 Eigenvalues --- 0.28624 0.30100 0.30769 0.31206 0.32428 Eigenvalues --- 0.32707 0.33182 0.34413 0.34838 0.35011 Eigenvalues --- 0.35069 0.35221 0.35244 0.35344 0.35425 Eigenvalues --- 0.35449 0.35513 0.35610 0.35733 0.35795 Eigenvalues --- 0.35989 0.36063 0.36735 0.40466 0.41509 Eigenvalues --- 0.42174 0.42570 0.43413 0.45851 0.46592 Eigenvalues --- 0.46704 0.47850 0.48560 0.48960 0.50085 Eigenvalues --- 0.50657 0.51063 0.52388 0.52681 0.53512 Eigenvalues --- 0.54939 0.56853 0.57408 0.58371 0.61192 Eigenvalues --- 0.64714 0.69151 1.28628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.50776276D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13066 0.86934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05238 0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 0.00000 2.98083 R22 2.77254 -0.00000 -0.00000 0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 -0.00000 0.00000 -0.00000 2.79012 R24 2.77284 0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 -0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 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0.00000 -0.00000 0.02181 D91 0.00899 0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D94 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00640 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 D105 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.411854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727214 5.241086 7.313615 2 9 0 -1.081354 8.017152 3.886897 3 9 0 3.942460 9.708329 4.066161 4 8 0 3.113865 5.632730 4.849607 5 1 0 3.282126 5.418397 3.910317 6 7 0 5.206235 7.486945 0.927399 7 7 0 4.349417 6.049166 2.434145 8 7 0 4.957286 7.084201 3.061988 9 7 0 2.067188 7.504670 8.473890 10 7 0 -0.540589 9.411106 15.373818 11 6 0 4.522818 6.339683 1.157282 12 6 0 5.457077 7.928639 2.149183 13 6 0 4.960866 7.154017 4.513245 14 6 0 3.562653 6.916477 5.053999 15 6 0 2.450279 8.030527 4.955651 16 6 0 1.092428 7.559622 4.617342 17 6 0 0.153120 8.435563 4.211296 18 6 0 0.395693 9.854140 4.353572 19 6 0 1.685405 10.264659 4.333169 20 6 0 2.693477 9.394607 4.472773 21 6 0 3.119549 7.537862 6.307042 22 6 0 2.338264 6.871693 7.369264 23 6 0 1.066924 5.465428 8.879551 24 6 0 1.346007 6.720200 9.346121 25 6 0 0.942466 7.281829 10.650002 26 6 0 0.409322 6.470504 11.659572 27 6 0 0.024152 7.012980 12.874869 28 6 0 0.174525 8.386490 13.099246 29 6 0 0.712686 9.206918 12.101768 30 6 0 1.092246 8.653153 10.889191 31 6 0 -0.220871 8.953117 14.357195 32 1 0 4.143341 5.700714 0.373295 33 1 0 5.982885 8.833424 2.414364 34 1 0 0.856108 6.508080 4.713491 35 1 0 -0.443172 10.491887 4.627512 36 1 0 3.765454 8.310114 6.711940 37 1 0 0.508861 4.673438 9.356969 38 1 0 0.301203 5.402498 11.506957 39 1 0 -0.386347 6.377569 13.651160 40 1 0 0.829804 10.270154 12.277742 41 1 0 1.509372 9.282307 10.112192 42 1 0 5.360758 8.120033 4.807266 43 1 0 5.603796 6.363889 4.908945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228479 0.000000 3 F 5.950591 5.303859 0.000000 4 O 2.854387 4.920583 4.232123 0.000000 5 H 3.745882 5.078783 4.343253 0.978016 0.000000 6 N 7.611257 6.969470 4.047654 4.816621 4.108392 7 N 5.598051 5.956235 4.027228 2.744898 1.927710 8 N 5.648608 6.165715 2.987355 2.949669 2.510125 9 N 2.566248 5.587169 5.272650 4.211309 5.162830 10 N 9.354082 11.583820 12.167546 11.763936 12.726615 11 C 6.850019 6.455342 4.488448 4.014747 3.157101 12 C 6.914201 6.765986 3.022610 4.249015 3.759431 13 C 4.685924 6.135612 2.785955 2.416374 2.488788 14 C 3.358815 4.913289 2.985718 1.375207 1.905505 15 C 3.723412 3.689829 2.415123 2.490185 2.933925 16 C 3.612264 2.338420 3.611568 2.802333 3.143169 17 C 4.723012 1.343215 4.000012 4.126660 4.357128 18 C 5.640485 2.402910 3.561379 5.045277 5.310724 19 C 5.841326 3.592409 2.339891 4.874626 5.120018 20 C 5.124040 4.060786 1.350449 3.804004 4.058708 21 C 2.868269 4.871797 3.226400 2.398683 3.203570 22 C 1.742228 5.013256 4.640090 2.912947 3.868754 23 C 1.714196 6.004414 7.031332 4.523097 5.440829 24 C 2.542474 6.113697 6.599125 4.952429 5.915337 25 C 3.988977 7.097615 7.631175 6.409297 7.373585 26 C 4.704853 8.064038 8.979224 7.375096 8.331320 27 C 6.080096 9.111210 10.010564 8.709550 9.670589 28 C 6.765939 9.304892 9.876296 9.180385 10.144121 29 C 6.299483 8.492245 8.674896 8.434116 9.383751 30 C 4.982983 7.359426 7.469327 7.048863 7.997744 31 C 8.196719 10.547208 11.126951 10.608471 11.571624 32 H 7.363218 6.708854 5.453311 4.593671 3.651290 33 H 7.417431 7.262101 2.767169 4.940255 4.603735 34 H 3.020720 2.591199 4.492905 2.425331 2.778140 35 H 6.284635 2.660846 4.490306 6.026047 6.335023 36 H 3.733010 5.617672 2.997746 3.325844 4.055210 37 H 2.445793 6.605369 8.070463 5.293638 6.157271 38 H 4.432118 8.173934 9.336186 7.230794 8.160582 39 H 6.776666 9.925326 11.031987 9.501242 10.452833 40 H 7.123161 8.895776 8.799678 9.049852 9.978338 41 H 4.920463 6.860524 6.531149 6.602168 7.519024 42 H 5.269987 6.508338 2.254659 3.352163 3.524779 43 H 4.697980 6.961975 3.828264 2.595741 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173339 6.618579 6.149647 0.000000 10 N 15.666123 14.235517 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400702 12 C 1.323167 2.200120 1.340179 7.188395 14.596598 13 C 3.609618 2.432534 1.452940 4.917626 12.381942 14 C 4.478350 2.869644 2.437466 3.778631 11.382374 15 C 4.910967 3.726997 3.281247 3.577889 10.926550 16 C 5.526696 4.201882 4.193123 3.978209 11.036146 17 C 6.100642 5.144130 5.121240 4.764444 11.226523 18 C 6.362672 5.813258 5.490800 5.029009 11.068817 19 C 5.631271 5.336069 4.736710 4.990879 11.295111 20 C 4.745819 4.253248 3.528898 4.469121 11.370675 21 C 5.770391 4.327600 3.756789 2.409108 9.955505 22 C 7.078235 5.392280 5.045499 1.301669 8.877460 23 C 9.190057 7.256637 7.183271 2.307292 7.767109 24 C 9.293231 7.566120 7.257007 1.377055 6.865374 25 C 10.618419 8.979259 8.586955 2.459699 5.389593 26 C 11.799283 10.040438 9.745720 3.737190 4.831676 27 C 13.031527 11.342204 10.983330 4.876922 3.509229 28 C 13.201559 11.689191 11.194522 5.074810 2.595169 29 C 12.166216 10.800932 10.209808 4.230108 3.509801 30 C 10.840768 9.427498 8.869344 2.846612 4.832445 31 C 14.558934 13.095021 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146885 33 H 2.151106 3.228110 2.128626 7.335947 14.520222 34 H 5.849468 4.196335 4.458591 4.074373 11.136467 35 H 7.391638 6.893297 6.574811 5.479051 10.800956 36 H 6.017838 4.873646 4.030568 2.576299 9.735621 37 H 10.051806 8.035422 8.076327 3.350236 7.729768 38 H 11.846152 9.956010 9.789011 4.091127 5.632954 39 H 13.942804 12.180178 11.882100 5.839033 3.491947 40 H 12.479170 11.273900 10.588509 4.862952 3.493082 41 H 10.062333 8.801788 8.150164 2.480965 5.648330 42 H 3.934215 3.308021 2.069235 4.966932 12.171474 43 H 4.155962 2.792338 2.085204 5.149545 12.512097 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612653 1.517840 0.000000 15 C 4.645640 4.114302 2.695745 1.577389 0.000000 16 C 5.022733 5.027738 3.891037 2.589656 1.476470 17 C 5.728349 5.713252 4.984772 3.826577 2.448481 18 C 6.292920 5.846751 5.306314 4.376083 2.812364 19 C 5.791598 4.944927 4.520748 3.905634 2.442102 20 C 4.865339 3.896873 3.187935 2.689687 1.467322 21 C 5.470358 4.785868 2.599133 1.467167 1.586474 22 C 6.606362 6.171983 3.887748 2.619463 2.679733 23 C 8.505349 8.404683 6.089232 4.792605 4.887780 24 C 8.791700 8.375985 6.050792 4.834703 4.713024 25 C 10.189126 9.646969 7.336461 6.189840 5.937987 26 C 11.279896 10.865242 8.500219 7.333212 7.179257 27 C 12.569533 12.058004 9.711220 8.584656 8.344790 28 C 12.872745 12.166301 9.906940 8.852478 8.463091 29 C 11.938170 11.099423 8.935721 7.939741 7.447826 30 C 10.575018 9.796143 7.606991 6.570268 6.118726 31 C 14.267806 13.502748 11.269006 10.247556 9.817089 32 H 1.080241 3.137408 4.463141 4.870756 5.412252 33 H 3.151316 1.079551 2.875801 4.062003 4.425165 34 H 5.110747 5.455509 4.160092 2.758282 2.217626 35 H 7.344682 6.893860 6.352799 5.386287 3.812877 36 H 5.942257 4.881174 2.756778 2.175344 2.211878 37 H 9.280253 9.329167 7.031023 5.733448 5.866068 38 H 11.216778 10.978723 8.584421 7.387142 7.378663 39 H 13.423796 12.994110 10.615886 9.476086 9.294654 40 H 12.359271 11.379018 9.330776 8.420100 7.826550 41 H 9.895974 8.990345 6.913077 5.949659 5.389080 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904366 3.175887 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741353 4.074381 3.659011 2.644538 22 C 3.098133 4.146481 4.665080 4.599599 3.857581 23 C 4.748971 5.607971 6.340018 6.639633 6.124036 24 C 4.809395 5.543634 5.970780 6.148826 5.719934 25 C 6.040915 6.588711 6.823546 7.025071 6.759293 26 C 7.158618 7.707393 8.051510 8.348664 8.088129 27 C 8.344267 8.780540 8.990147 9.289447 9.131959 28 C 8.571404 8.888111 8.870723 9.091446 9.043089 29 C 7.672967 7.947808 7.781640 7.900388 7.884182 30 C 6.366467 6.747117 6.681458 6.777184 6.654631 31 C 9.926294 10.165972 10.063024 10.287620 10.314559 32 H 5.547571 6.175073 6.865743 6.523163 5.705495 33 H 5.512917 6.113380 6.001592 4.919205 3.920736 34 H 1.082050 2.112245 3.396710 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395215 4.393314 3.715562 2.709083 37 H 5.579846 6.384206 7.203226 7.608192 7.135640 38 H 7.262645 7.902410 8.425970 8.776096 8.434433 39 H 9.230054 9.676641 9.957071 10.306628 10.140544 40 H 8.130048 8.300071 7.946949 7.990515 8.072014 41 H 5.773636 6.113671 5.893130 5.864564 5.763486 42 H 4.309150 5.251117 5.278715 4.281636 2.975031 43 H 4.676244 5.872685 6.294016 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950445 3.765428 2.422063 30 C 5.133217 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295444 7.319363 9.048541 9.453890 10.879166 33 H 5.003010 6.456212 8.792537 8.603231 9.779519 34 H 2.953476 3.063027 4.299724 4.663288 5.987346 35 H 4.923420 5.325354 6.754666 6.300162 6.963824 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288241 4.840316 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953963 6.157771 5.889764 4.632822 3.404749 41 H 4.484967 3.744567 4.035310 2.679169 2.147681 42 H 2.758852 4.154233 6.485942 6.219241 7.373022 43 H 3.082916 4.120040 6.095585 6.159891 7.451869 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227968 13.598336 12.712983 11.340641 33 H 11.050876 12.175495 12.169778 11.034504 9.786395 34 H 6.960537 8.219196 8.620550 7.867079 6.541894 35 H 8.145436 8.963263 8.751258 7.671483 6.704258 36 H 6.255146 7.325408 7.327911 6.258905 4.971231 37 H 2.922556 4.252530 5.282345 5.303574 4.304203 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736075 9.783913 8.717548 7.449444 43 H 8.518503 9.747292 10.032394 9.151091 7.833145 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458533 4.166984 0.000000 34 H 10.006953 5.504093 6.080875 0.000000 35 H 9.853119 7.879709 6.995908 4.191210 0.000000 36 H 8.646049 6.865143 4.864155 3.963006 5.178562 37 H 6.621964 9.745314 9.770884 5.004836 7.558338 38 H 4.582937 11.781740 11.257353 6.905173 8.589687 39 H 2.675690 14.045565 13.147772 9.024558 9.917512 40 H 2.676309 13.174793 11.220724 8.448183 7.758586 41 H 4.595884 10.705687 8.914615 6.104840 5.946194 42 H 11.092779 5.195701 2.573314 4.785295 6.272448 43 H 11.397380 4.810910 3.530615 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591468 2.279714 0.000000 39 H 8.314142 4.705903 2.453792 0.000000 40 H 6.590747 6.321166 4.956572 4.303199 0.000000 41 H 4.194852 4.776302 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824396 10.690176 8.997809 43 H 3.227706 6.971435 8.519127 10.597562 9.609843 41 42 43 41 H 0.000000 42 H 6.657800 0.000000 43 H 7.235693 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258679 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800585085 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459103092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000008 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2513. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2088 299. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2513. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001346 -0.000000307 -0.000000069 2 9 -0.000000213 -0.000001639 0.000000081 3 9 -0.000001230 0.000001099 0.000000062 4 8 0.000001055 0.000000614 -0.000000151 5 1 0.000001183 0.000000778 -0.000000096 6 7 0.000000096 0.000002076 -0.000000181 7 7 0.000000872 0.000001670 -0.000000076 8 7 0.000000249 0.000001685 -0.000000159 9 7 -0.000000018 -0.000000075 0.000000073 10 7 -0.000001017 -0.000001955 0.000000072 11 6 0.000000547 0.000001462 0.000000038 12 6 -0.000000202 0.000002062 0.000000285 13 6 0.000000255 0.000001705 -0.000000092 14 6 0.000000434 0.000000958 -0.000000089 15 6 -0.000000141 0.000000213 0.000000055 16 6 -0.000000004 -0.000000490 -0.000000028 17 6 -0.000000611 -0.000001018 0.000000007 18 6 -0.000001233 -0.000000751 0.000000113 19 6 -0.000001472 -0.000000297 0.000000189 20 6 -0.000001067 0.000000581 0.000000050 21 6 0.000000026 0.000000606 -0.000000033 22 6 0.000000406 0.000000032 -0.000000081 23 6 0.000001211 -0.000000677 -0.000000085 24 6 0.000000485 -0.000000645 -0.000000034 25 6 0.000000205 -0.000000887 -0.000000012 26 6 0.000000754 -0.000001242 -0.000000057 27 6 0.000000416 -0.000001595 0.000000000 28 6 -0.000000432 -0.000001454 0.000000009 29 6 -0.000000956 -0.000001013 -0.000000006 30 6 -0.000000649 -0.000000823 0.000000024 31 6 -0.000000742 -0.000001676 0.000000192 32 1 0.000001014 0.000001453 -0.000000149 33 1 -0.000000683 0.000002371 0.000000026 34 1 0.000000588 -0.000000658 -0.000000054 35 1 -0.000001641 -0.000001356 0.000000224 36 1 -0.000000389 0.000000914 0.000000044 37 1 0.000001666 -0.000001042 -0.000000154 38 1 0.000001331 -0.000001283 -0.000000063 39 1 0.000000776 -0.000001793 -0.000000014 40 1 -0.000001569 -0.000001000 0.000000117 41 1 -0.000001006 -0.000000516 0.000000075 42 1 -0.000000307 0.000001873 0.000000015 43 1 0.000000669 0.000002044 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000549 RMS 0.000000119 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 119 DE= 5.46D-12 DEPred=-4.41D-11 R=-1.24D-01 Trust test=-1.24D-01 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00178 0.00230 0.00351 0.00728 0.01081 Eigenvalues --- 0.01164 0.01303 0.01494 0.01565 0.01813 Eigenvalues --- 0.01855 0.01903 0.01924 0.02059 0.02096 Eigenvalues --- 0.02104 0.02130 0.02151 0.02162 0.02195 Eigenvalues --- 0.02209 0.02213 0.02228 0.02300 0.02310 Eigenvalues --- 0.02446 0.02482 0.02536 0.02636 0.02659 Eigenvalues --- 0.02848 0.03496 0.04207 0.05412 0.05576 Eigenvalues --- 0.05820 0.06165 0.06620 0.07196 0.07627 Eigenvalues --- 0.07790 0.08442 0.08975 0.10160 0.12346 Eigenvalues --- 0.12916 0.14231 0.15654 0.15867 0.15918 Eigenvalues --- 0.15970 0.16002 0.16010 0.16031 0.16085 Eigenvalues --- 0.16601 0.17707 0.18266 0.19462 0.21170 Eigenvalues --- 0.21932 0.22175 0.22806 0.22950 0.23733 Eigenvalues --- 0.23896 0.24175 0.24351 0.24955 0.25000 Eigenvalues --- 0.25034 0.25288 0.25924 0.26262 0.27488 Eigenvalues --- 0.28471 0.29529 0.30397 0.31022 0.32196 Eigenvalues --- 0.32402 0.33132 0.34244 0.34799 0.34990 Eigenvalues --- 0.35021 0.35219 0.35230 0.35335 0.35422 Eigenvalues --- 0.35440 0.35496 0.35539 0.35728 0.35791 Eigenvalues --- 0.35987 0.36062 0.36465 0.39818 0.41172 Eigenvalues --- 0.42106 0.42556 0.43091 0.45720 0.45866 Eigenvalues --- 0.46633 0.47708 0.48047 0.48739 0.49877 Eigenvalues --- 0.50079 0.50956 0.52102 0.52531 0.53525 Eigenvalues --- 0.54684 0.56849 0.57375 0.58327 0.61181 Eigenvalues --- 0.64693 0.68847 1.28349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.07675347D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38163 0.61837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 -0.00000 0.00000 0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.008358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727226 5.241079 7.313619 2 9 0 -1.081355 8.017170 3.886923 3 9 0 3.942466 9.708326 4.066159 4 8 0 3.113861 5.632728 4.849602 5 1 0 3.282118 5.418397 3.910310 6 7 0 5.206232 7.486944 0.927393 7 7 0 4.349407 6.049167 2.434137 8 7 0 4.957283 7.084196 3.061981 9 7 0 2.067193 7.504666 8.473890 10 7 0 -0.540615 9.411115 15.373802 11 6 0 4.522808 6.339686 1.157275 12 6 0 5.457079 7.928633 2.149178 13 6 0 4.960867 7.154009 4.513239 14 6 0 3.562655 6.916473 5.053996 15 6 0 2.450284 8.030526 4.955655 16 6 0 1.092429 7.559629 4.617352 17 6 0 0.153122 8.435574 4.211316 18 6 0 0.395702 9.854151 4.353598 19 6 0 1.685416 10.264664 4.333187 20 6 0 2.693486 9.394608 4.472780 21 6 0 3.119558 7.537856 6.307043 22 6 0 2.338273 6.871688 7.369265 23 6 0 1.066935 5.465423 8.879554 24 6 0 1.346014 6.720197 9.346121 25 6 0 0.942468 7.281828 10.650000 26 6 0 0.409340 6.470501 11.659577 27 6 0 0.024164 7.012979 12.874871 28 6 0 0.174513 8.386494 13.099237 29 6 0 0.712658 9.206923 12.101751 30 6 0 1.092225 8.653156 10.889178 31 6 0 -0.220890 8.953123 14.357182 32 1 0 4.143326 5.700721 0.373286 33 1 0 5.982893 8.833414 2.414360 34 1 0 0.856107 6.508087 4.713497 35 1 0 -0.443158 10.491899 4.627549 36 1 0 3.765467 8.310104 6.711940 37 1 0 0.508872 4.673433 9.356973 38 1 0 0.301240 5.402491 11.506970 39 1 0 -0.386322 6.377567 13.651167 40 1 0 0.829757 10.270163 12.277718 41 1 0 1.509338 9.282311 10.112174 42 1 0 5.360763 8.120023 4.807260 43 1 0 5.603796 6.363877 4.908935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228485 0.000000 3 F 5.950594 5.303858 0.000000 4 O 2.854387 4.920584 4.232123 0.000000 5 H 3.745883 5.078785 4.343252 0.978016 0.000000 6 N 7.611260 6.969484 4.047654 4.816623 4.108394 7 N 5.598052 5.956240 4.027225 2.744898 1.927710 8 N 5.648608 6.165721 2.987354 2.949670 2.510125 9 N 2.566248 5.587153 5.272651 4.211310 5.162830 10 N 9.354082 11.583776 12.167545 11.763936 12.726615 11 C 6.850021 6.455353 4.488445 4.014748 3.157102 12 C 6.914203 6.765997 3.022611 4.249016 3.759432 13 C 4.685921 6.135614 2.785956 2.416374 2.488789 14 C 3.358815 4.913290 2.985719 1.375207 1.905505 15 C 3.723415 3.689830 2.415123 2.490184 2.933924 16 C 3.612270 2.338420 3.611568 2.802333 3.143170 17 C 4.723017 1.343215 4.000012 4.126661 4.357130 18 C 5.640489 2.402910 3.561380 5.045277 5.310726 19 C 5.841329 3.592408 2.339892 4.874625 5.120018 20 C 5.124043 4.060786 1.350449 3.804004 4.058708 21 C 2.868269 4.871795 3.226403 2.398683 3.203570 22 C 1.742228 5.013251 4.640092 2.912947 3.868755 23 C 1.714196 6.004409 7.031335 4.523098 5.440830 24 C 2.542474 6.113681 6.599127 4.952429 5.915337 25 C 3.988977 7.097591 7.631175 6.409298 7.373585 26 C 4.704854 8.064025 8.979225 7.375097 8.331321 27 C 6.080096 9.111190 10.010564 8.709551 9.670590 28 C 6.765939 9.304855 9.876295 9.180386 10.144121 29 C 6.299482 8.492196 8.674895 8.434117 9.383750 30 C 4.982982 7.359382 7.469327 7.048864 7.997743 31 C 8.196719 10.547167 11.126950 10.608472 11.571624 32 H 7.363221 6.708865 5.453307 4.593672 3.651291 33 H 7.417432 7.262113 2.767174 4.940256 4.603737 34 H 3.020727 2.591199 4.492904 2.425331 2.778140 35 H 6.284636 2.660847 4.490306 6.026047 6.335025 36 H 3.733009 5.617670 2.997751 3.325844 4.055210 37 H 2.445794 6.605365 8.070466 5.293639 6.157272 38 H 4.432119 8.173936 9.336187 7.230795 8.160583 39 H 6.776666 9.925313 11.031987 9.501243 10.452834 40 H 7.123160 8.895716 8.799676 9.049853 9.978337 41 H 4.920461 6.860468 6.531148 6.602168 7.519022 42 H 5.269985 6.508339 2.254662 3.352163 3.524779 43 H 4.697975 6.961977 3.828266 2.595741 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173341 6.618579 6.149648 0.000000 10 N 15.666124 14.235517 13.682923 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400701 12 C 1.323167 2.200120 1.340179 7.188397 14.596602 13 C 3.609618 2.432535 1.452941 4.917628 12.381949 14 C 4.478352 2.869644 2.437466 3.778631 11.382375 15 C 4.910970 3.726997 3.281247 3.577885 10.926541 16 C 5.526704 4.201883 4.193126 3.978200 11.036126 17 C 6.100654 5.144134 5.121245 4.764430 11.226489 18 C 6.362685 5.813262 5.490805 5.028993 11.068780 19 C 5.631280 5.336071 4.736713 4.990867 11.295085 20 C 4.745824 4.253247 3.528900 4.469116 11.370662 21 C 5.770393 4.327600 3.756789 2.409107 9.955506 22 C 7.078238 5.392280 5.045500 1.301669 8.877460 23 C 9.190060 7.256637 7.183271 2.307292 7.767108 24 C 9.293232 7.566120 7.257008 1.377055 6.865373 25 C 10.618420 8.979259 8.586957 2.459699 5.389592 26 C 11.799284 10.040438 9.745720 3.737188 4.831676 27 C 13.031528 11.342204 10.983330 4.876921 3.509229 28 C 13.201560 11.689192 11.194524 5.074810 2.595169 29 C 12.166217 10.800932 10.209812 4.230109 3.509801 30 C 10.840769 9.427498 8.869347 2.846613 4.832445 31 C 14.558935 13.095021 12.565346 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146883 33 H 2.151106 3.228110 2.128626 7.335950 14.520228 34 H 5.849473 4.196336 4.458593 4.074366 11.136450 35 H 7.391653 6.893301 6.574816 5.479029 10.800905 36 H 6.017839 4.873646 4.030568 2.576301 9.735626 37 H 10.051809 8.035423 8.076327 3.350236 7.729766 38 H 11.846153 9.956010 9.789009 4.091125 5.632954 39 H 13.942805 12.180178 11.882100 5.839032 3.491947 40 H 12.479171 11.273900 10.588515 4.862954 3.493082 41 H 10.062334 8.801787 8.150169 2.480967 5.648330 42 H 3.934214 3.308021 2.069235 4.966934 12.171482 43 H 4.155961 2.792340 2.085204 5.149549 12.512109 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612655 1.517840 0.000000 15 C 4.645642 4.114306 2.695744 1.577388 0.000000 16 C 5.022737 5.027744 3.891037 2.589656 1.476470 17 C 5.728357 5.713262 4.984774 3.826577 2.448481 18 C 6.292929 5.846762 5.306315 4.376083 2.812364 19 C 5.791603 4.944935 4.520749 3.905634 2.442102 20 C 4.865341 3.896878 3.187936 2.689687 1.467322 21 C 5.470360 4.785870 2.599132 1.467167 1.586474 22 C 6.606364 6.171984 3.887748 2.619463 2.679732 23 C 8.505351 8.404685 6.089231 4.792605 4.887780 24 C 8.791701 8.375987 6.050793 4.834704 4.713021 25 C 10.189126 9.646971 7.336464 6.189841 5.937981 26 C 11.279897 10.865243 8.500219 7.333211 7.179255 27 C 12.569534 12.058005 9.711221 8.584656 8.344785 28 C 12.872745 12.166303 9.906945 8.852479 8.463083 29 C 11.938168 11.099427 8.935729 7.939742 7.447815 30 C 10.575017 9.796147 7.606999 6.570270 6.118716 31 C 14.267806 13.502751 11.269012 10.247558 9.817080 32 H 1.080241 3.137408 4.463141 4.870757 5.412254 33 H 3.151316 1.079551 2.875801 4.062005 4.425170 34 H 5.110751 5.455514 4.160093 2.758282 2.217626 35 H 7.344692 6.893871 6.352799 5.386285 3.812876 36 H 5.942257 4.881175 2.756778 2.175344 2.211878 37 H 9.280255 9.329169 7.031022 5.733449 5.866068 38 H 11.216780 10.978722 8.584416 7.387140 7.378664 39 H 13.423798 12.994110 10.615885 9.476086 9.294651 40 H 12.359269 11.379024 9.330788 8.420102 7.826536 41 H 9.895972 8.990351 6.913088 5.949661 5.389065 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904366 3.175885 1.092814 2.119590 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741351 4.074378 3.659009 2.644538 22 C 3.098131 4.146476 4.665074 4.599595 3.857580 23 C 4.748970 5.607968 6.340013 6.639630 6.124036 24 C 4.809388 5.543621 5.970766 6.148816 5.719930 25 C 6.040903 6.588691 6.823524 7.025055 6.759286 26 C 7.158613 7.707383 8.051497 8.348654 8.088125 27 C 8.344258 8.780524 8.990128 9.289434 9.131953 28 C 8.571386 8.888082 8.870691 9.091424 9.043079 29 C 7.672943 7.947769 7.781597 7.900358 7.884168 30 C 6.366444 6.747080 6.681418 6.777156 6.654619 31 C 9.926275 10.165940 10.062989 10.287595 10.314548 32 H 5.547576 6.175081 6.865752 6.523168 5.705497 33 H 5.512924 6.113391 6.001604 4.919216 3.920743 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160812 3.326640 36 H 3.477879 4.395213 4.393310 3.715560 2.709083 37 H 5.579846 6.384204 7.203222 7.608190 7.135641 38 H 7.262648 7.902411 8.425967 8.776094 8.434433 39 H 9.230049 9.676631 9.957058 10.306618 10.140540 40 H 8.130018 8.300023 7.946895 7.990478 8.071997 41 H 5.773605 6.113624 5.893079 5.864529 5.763469 42 H 4.309150 5.251118 5.278716 4.281636 2.975031 43 H 4.676245 5.872686 6.294017 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093779 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409633 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492889 5.521991 4.950444 3.765428 2.422063 30 C 5.133219 4.137155 3.768404 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295446 7.319365 9.048544 9.453891 10.879165 33 H 5.003012 6.456214 8.792539 8.603234 9.779522 34 H 2.953476 3.063025 4.299724 4.663283 5.987337 35 H 4.923415 5.325345 6.754657 6.300143 6.963794 36 H 1.085130 2.130258 4.480272 3.914136 4.953281 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288238 4.840314 2.737437 2.738096 2.162747 39 H 8.220318 6.865120 5.070725 4.653150 3.404464 40 H 6.953966 6.157772 5.889762 4.632822 3.404749 41 H 4.484970 3.744568 4.035308 2.679168 2.147681 42 H 2.758852 4.154233 6.485941 6.219242 7.373025 43 H 3.082916 4.120040 6.095584 6.159893 7.451874 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912832 13.227968 13.598334 12.712979 11.340638 33 H 11.050877 12.175497 12.169782 11.034511 9.786402 34 H 6.960534 8.219189 8.620535 7.867058 6.541873 35 H 8.145417 8.963236 8.751214 7.671426 6.704206 36 H 6.255145 7.325408 7.327916 6.258913 4.971239 37 H 2.922557 4.252531 5.282344 5.303571 4.304201 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736076 9.783919 8.717559 7.449454 43 H 8.518503 9.747295 10.032404 9.151106 7.833158 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458538 4.166984 0.000000 34 H 10.006937 5.504097 6.080880 0.000000 35 H 9.853071 7.879720 6.995921 4.191209 0.000000 36 H 8.646053 6.865144 4.864157 3.963006 5.178556 37 H 6.621962 9.745317 9.770886 5.004838 7.558331 38 H 4.582937 11.781743 11.257351 6.905179 8.589682 39 H 2.675690 14.045567 13.147772 9.024556 9.917492 40 H 2.676309 13.174788 11.220734 8.448156 7.758515 41 H 4.595884 10.705682 8.914624 6.104813 5.946129 42 H 11.092786 5.195701 2.573314 4.785296 6.272447 43 H 11.397391 4.810910 3.530613 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591463 2.279720 0.000000 39 H 8.314140 4.705905 2.453792 0.000000 40 H 6.590758 6.321163 4.956572 4.303199 0.000000 41 H 4.194865 4.776298 4.296273 4.955355 2.475330 42 H 2.491768 7.491309 8.824390 10.690174 8.997824 43 H 3.227705 6.971434 8.519121 10.597562 9.609863 41 42 43 41 H 0.000000 42 H 6.657814 0.000000 43 H 7.235712 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258683 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8803062626 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8461580563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000003 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2686 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2845. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1948 1835. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001376 -0.000000229 -0.000000103 2 9 -0.000000220 -0.000001651 0.000000011 3 9 -0.000001232 0.000001131 0.000000154 4 8 0.000001083 0.000000646 -0.000000130 5 1 0.000001194 0.000000784 -0.000000083 6 7 0.000000002 0.000002002 0.000000061 7 7 0.000000837 0.000001364 -0.000000102 8 7 0.000000282 0.000001789 0.000000023 9 7 0.000000112 -0.000000114 -0.000000001 10 7 -0.000000953 -0.000001934 0.000000212 11 6 0.000000771 0.000001678 -0.000000128 12 6 -0.000000257 0.000002149 -0.000000182 13 6 0.000000252 0.000001712 -0.000000002 14 6 0.000000427 0.000000806 0.000000050 15 6 -0.000000260 0.000000384 0.000000073 16 6 -0.000000031 -0.000000473 0.000000001 17 6 -0.000000513 -0.000001018 0.000000062 18 6 -0.000001252 -0.000000831 0.000000102 19 6 -0.000001422 -0.000000228 0.000000143 20 6 -0.000001077 0.000000395 0.000000061 21 6 0.000000033 0.000000631 -0.000000116 22 6 0.000000355 0.000000060 -0.000000089 23 6 0.000001089 -0.000000716 -0.000000111 24 6 0.000000514 -0.000000647 -0.000000003 25 6 0.000000186 -0.000000893 -0.000000044 26 6 0.000000534 -0.000001252 -0.000000015 27 6 0.000000286 -0.000001524 -0.000000027 28 6 -0.000000403 -0.000001395 0.000000132 29 6 -0.000000800 -0.000001098 0.000000105 30 6 -0.000000519 -0.000000724 0.000000117 31 6 -0.000000729 -0.000001802 -0.000000151 32 1 0.000001032 0.000001436 -0.000000071 33 1 -0.000000725 0.000002355 0.000000074 34 1 0.000000599 -0.000000633 -0.000000036 35 1 -0.000001675 -0.000001339 0.000000118 36 1 -0.000000424 0.000000876 0.000000035 37 1 0.000001648 -0.000001039 -0.000000148 38 1 0.000001180 -0.000001260 -0.000000126 39 1 0.000000670 -0.000001768 -0.000000098 40 1 -0.000001406 -0.000001046 0.000000158 41 1 -0.000000897 -0.000000549 0.000000133 42 1 -0.000000303 0.000001905 0.000000017 43 1 0.000000637 0.000002060 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002355 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000093 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 120 DE= -4.14D-11 DEPred=-5.01D-11 R= 8.26D-01 Trust test= 8.26D-01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00181 0.00331 0.00946 0.01076 Eigenvalues --- 0.01228 0.01495 0.01579 0.01709 0.01817 Eigenvalues --- 0.01873 0.01925 0.02040 0.02068 0.02104 Eigenvalues --- 0.02111 0.02152 0.02158 0.02183 0.02208 Eigenvalues --- 0.02213 0.02220 0.02227 0.02289 0.02404 Eigenvalues --- 0.02445 0.02541 0.02599 0.02665 0.02870 Eigenvalues --- 0.02891 0.03606 0.04563 0.05442 0.05567 Eigenvalues --- 0.05760 0.06132 0.06682 0.07336 0.07719 Eigenvalues --- 0.08168 0.08917 0.09395 0.10315 0.12530 Eigenvalues --- 0.13214 0.15003 0.15839 0.15930 0.15982 Eigenvalues --- 0.16002 0.16011 0.16046 0.16065 0.16112 Eigenvalues --- 0.16827 0.17782 0.18283 0.19809 0.21222 Eigenvalues --- 0.22006 0.22680 0.22915 0.23012 0.23922 Eigenvalues --- 0.24169 0.24311 0.24623 0.24959 0.25012 Eigenvalues --- 0.25129 0.25352 0.26021 0.27607 0.27789 Eigenvalues --- 0.28857 0.30122 0.30848 0.31446 0.32473 Eigenvalues --- 0.33192 0.33767 0.34430 0.34942 0.35032 Eigenvalues --- 0.35087 0.35223 0.35282 0.35347 0.35425 Eigenvalues --- 0.35470 0.35538 0.35654 0.35778 0.35862 Eigenvalues --- 0.35990 0.36062 0.37456 0.40426 0.41914 Eigenvalues --- 0.42146 0.42588 0.45327 0.46007 0.46619 Eigenvalues --- 0.46815 0.47844 0.48673 0.48926 0.50063 Eigenvalues --- 0.50919 0.51270 0.52502 0.53232 0.53772 Eigenvalues --- 0.56273 0.57038 0.58025 0.59141 0.61262 Eigenvalues --- 0.64844 0.76786 1.29201 Eigenvalue 1 is 6.08D-05 Eigenvector: D88 D87 D86 D85 D75 1 -0.41015 -0.40980 -0.38951 -0.38915 -0.22654 D76 D77 D78 D79 D80 1 -0.22194 -0.19742 -0.19282 -0.17634 -0.17174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.81069926D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55059 0.44941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 -0.00000 0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 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-0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.953985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727219 5.241084 7.313617 2 9 0 -1.081355 8.017162 3.886907 3 9 0 3.942462 9.708327 4.066157 4 8 0 3.113862 5.632730 4.849605 5 1 0 3.282121 5.418397 3.910314 6 7 0 5.206238 7.486941 0.927397 7 7 0 4.349413 6.049166 2.434142 8 7 0 4.957285 7.084198 3.061985 9 7 0 2.067188 7.504670 8.473890 10 7 0 -0.540597 9.411107 15.373813 11 6 0 4.522816 6.339682 1.157280 12 6 0 5.457081 7.928634 2.149181 13 6 0 4.960865 7.154014 4.513243 14 6 0 3.562653 6.916476 5.053997 15 6 0 2.450281 8.030528 4.955652 16 6 0 1.092427 7.559627 4.617345 17 6 0 0.153120 8.435570 4.211304 18 6 0 0.395697 9.854147 4.353582 19 6 0 1.685410 10.264662 4.333175 20 6 0 2.693481 9.394608 4.472774 21 6 0 3.119552 7.537861 6.307042 22 6 0 2.338266 6.871692 7.369264 23 6 0 1.066928 5.465427 8.879552 24 6 0 1.346009 6.720200 9.346120 25 6 0 0.942466 7.281829 10.650001 26 6 0 0.409333 6.470502 11.659575 27 6 0 0.024161 7.012977 12.874872 28 6 0 0.174520 8.386490 13.099243 29 6 0 0.712671 9.206920 12.101761 30 6 0 1.092233 8.653154 10.889185 31 6 0 -0.220877 8.953117 14.357191 32 1 0 4.143337 5.700714 0.373292 33 1 0 5.982892 8.833416 2.414363 34 1 0 0.856106 6.508085 4.713493 35 1 0 -0.443165 10.491895 4.627528 36 1 0 3.765458 8.310111 6.711940 37 1 0 0.508866 4.673436 9.356971 38 1 0 0.301225 5.402494 11.506964 39 1 0 -0.386329 6.377565 13.651165 40 1 0 0.829778 10.270158 12.277731 41 1 0 1.509351 9.282310 10.112183 42 1 0 5.360759 8.120029 4.807264 43 1 0 5.603795 6.363884 4.908943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228483 0.000000 3 F 5.950593 5.303858 0.000000 4 O 2.854386 4.920584 4.232122 0.000000 5 H 3.745882 5.078784 4.343251 0.978016 0.000000 6 N 7.611258 6.969481 4.047653 4.816622 4.108393 7 N 5.598050 5.956238 4.027224 2.744898 1.927710 8 N 5.648607 6.165719 2.987353 2.949669 2.510125 9 N 2.566248 5.587162 5.272653 4.211309 5.162830 10 N 9.354082 11.583804 12.167550 11.763936 12.726615 11 C 6.850019 6.455349 4.488445 4.014747 3.157101 12 C 6.914202 6.765994 3.022610 4.249016 3.759431 13 C 4.685922 6.135613 2.785955 2.416375 2.488789 14 C 3.358815 4.913290 2.985718 1.375207 1.905505 15 C 3.723413 3.689830 2.415123 2.490185 2.933925 16 C 3.612268 2.338420 3.611568 2.802333 3.143170 17 C 4.723015 1.343215 4.000012 4.126661 4.357129 18 C 5.640488 2.402910 3.561379 5.045277 5.310725 19 C 5.841328 3.592408 2.339891 4.874625 5.120017 20 C 5.124042 4.060786 1.350449 3.804004 4.058708 21 C 2.868269 4.871796 3.226402 2.398683 3.203570 22 C 1.742228 5.013254 4.640092 2.912947 3.868754 23 C 1.714196 6.004413 7.031335 4.523097 5.440829 24 C 2.542474 6.113691 6.599128 4.952429 5.915337 25 C 3.988977 7.097606 7.631178 6.409297 7.373584 26 C 4.704853 8.064036 8.979227 7.375096 8.331319 27 C 6.080096 9.111205 10.010567 8.709549 9.670589 28 C 6.765939 9.304878 9.876300 9.180385 10.144120 29 C 6.299483 8.492224 8.674900 8.434117 9.383751 30 C 4.982983 7.359406 7.469331 7.048863 7.997743 31 C 8.196719 10.547192 11.126955 10.608471 11.571624 32 H 7.363219 6.708862 5.453307 4.593671 3.651290 33 H 7.417431 7.262110 2.767173 4.940256 4.603736 34 H 3.020724 2.591199 4.492904 2.425332 2.778140 35 H 6.284636 2.660847 4.490306 6.026047 6.335024 36 H 3.733009 5.617671 2.997751 3.325844 4.055210 37 H 2.445793 6.605369 8.070466 5.293638 6.157271 38 H 4.432119 8.173939 9.336189 7.230793 8.160581 39 H 6.776666 9.925325 11.031990 9.501242 10.452833 40 H 7.123160 8.895748 8.799682 9.049853 9.978338 41 H 4.920462 6.860496 6.531153 6.602168 7.519024 42 H 5.269985 6.508339 2.254661 3.352163 3.524779 43 H 4.697976 6.961976 3.828265 2.595741 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173341 6.618579 6.149647 0.000000 10 N 15.666125 14.235517 13.682921 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400702 12 C 1.323167 2.200120 1.340179 7.188397 14.596601 13 C 3.609618 2.432534 1.452940 4.917626 12.381944 14 C 4.478351 2.869644 2.437466 3.778631 11.382375 15 C 4.910970 3.726997 3.281248 3.577888 10.926547 16 C 5.526702 4.201883 4.193126 3.978205 11.036139 17 C 6.100651 5.144132 5.121244 4.764438 11.226510 18 C 6.362681 5.813260 5.490804 5.029002 11.068805 19 C 5.631277 5.336070 4.736712 4.990875 11.295104 20 C 4.745823 4.253247 3.528899 4.469120 11.370673 21 C 5.770393 4.327600 3.756789 2.409108 9.955505 22 C 7.078237 5.392280 5.045499 1.301669 8.877460 23 C 9.190059 7.256636 7.183271 2.307292 7.767108 24 C 9.293232 7.566119 7.257008 1.377055 6.865373 25 C 10.618421 8.979258 8.586956 2.459699 5.389592 26 C 11.799284 10.040437 9.745719 3.737189 4.831676 27 C 13.031528 11.342203 10.983329 4.876922 3.509229 28 C 13.201561 11.689191 11.194523 5.074810 2.595169 29 C 12.166219 10.800933 10.209811 4.230109 3.509801 30 C 10.840771 9.427498 8.869346 2.846613 4.832445 31 C 14.558936 13.095021 12.565345 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146885 33 H 2.151106 3.228110 2.128626 7.335950 14.520227 34 H 5.849472 4.196336 4.458593 4.074369 11.136461 35 H 7.391649 6.893300 6.574815 5.479041 10.800937 36 H 6.017839 4.873646 4.030568 2.576300 9.735623 37 H 10.051808 8.035421 8.076326 3.350236 7.729767 38 H 11.846152 9.956009 9.789009 4.091126 5.632954 39 H 13.942805 12.180177 11.882099 5.839032 3.491947 40 H 12.479174 11.273901 10.588513 4.862953 3.493082 41 H 10.062337 8.801789 8.150168 2.480966 5.648330 42 H 3.934215 3.308021 2.069235 4.966933 12.171478 43 H 4.155962 2.792339 2.085204 5.149546 12.512100 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612655 1.517840 0.000000 15 C 4.645642 4.114305 2.695744 1.577388 0.000000 16 C 5.022736 5.027743 3.891037 2.589657 1.476470 17 C 5.728355 5.713260 4.984774 3.826577 2.448481 18 C 6.292926 5.846759 5.306315 4.376083 2.812364 19 C 5.791601 4.944932 4.520748 3.905633 2.442102 20 C 4.865340 3.896877 3.187935 2.689687 1.467322 21 C 5.470359 4.785870 2.599132 1.467167 1.586473 22 C 6.606363 6.171984 3.887748 2.619463 2.679732 23 C 8.505349 8.404684 6.089230 4.792604 4.887780 24 C 8.791701 8.375987 6.050792 4.834703 4.713023 25 C 10.189127 9.646971 7.336462 6.189840 5.937985 26 C 11.279896 10.865243 8.500218 7.333211 7.179257 27 C 12.569534 12.058005 9.711219 8.584656 8.344789 28 C 12.872746 12.166303 9.906942 8.852478 8.463089 29 C 11.938171 11.099427 8.935725 7.939742 7.447822 30 C 10.575019 9.796146 7.606995 6.570269 6.118723 31 C 14.267807 13.502751 11.269008 10.247557 9.817087 32 H 1.080241 3.137408 4.463141 4.870757 5.412254 33 H 3.151316 1.079551 2.875801 4.062005 4.425170 34 H 5.110750 5.455513 4.160093 2.758282 2.217626 35 H 7.344689 6.893868 6.352799 5.386286 3.812876 36 H 5.942257 4.881176 2.756778 2.175344 2.211878 37 H 9.280253 9.329168 7.031022 5.733448 5.866068 38 H 11.216778 10.978722 8.584416 7.387140 7.378665 39 H 13.423797 12.994110 10.615884 9.476085 9.294654 40 H 12.359272 11.379024 9.330783 8.420102 7.826545 41 H 9.895975 8.990351 6.913084 5.949661 5.389074 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904366 3.175885 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741352 4.074380 3.659010 2.644538 22 C 3.098132 4.146479 4.665077 4.599598 3.857581 23 C 4.748971 5.607971 6.340017 6.639633 6.124037 24 C 4.809392 5.543629 5.970775 6.148823 5.719934 25 C 6.040910 6.588703 6.823538 7.025066 6.759292 26 C 7.158618 7.707391 8.051508 8.348663 8.088130 27 C 8.344265 8.780536 8.990143 9.289445 9.131959 28 C 8.571397 8.888101 8.870712 9.091440 9.043088 29 C 7.672957 7.947791 7.781623 7.900378 7.884179 30 C 6.366457 6.747101 6.681441 6.777174 6.654628 31 C 9.926287 10.165961 10.063012 10.287613 10.314558 32 H 5.547575 6.175079 6.865749 6.523166 5.705496 33 H 5.512923 6.113389 6.001601 4.919213 3.920742 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395214 4.393312 3.715561 2.709084 37 H 5.579847 6.384206 7.203226 7.608192 7.135642 38 H 7.262649 7.902414 8.425973 8.776098 8.434435 39 H 9.230054 9.676641 9.957070 10.306628 10.140545 40 H 8.130035 8.300050 7.946926 7.990501 8.072009 41 H 5.773621 6.113649 5.893107 5.864550 5.763481 42 H 4.309150 5.251118 5.278715 4.281635 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492888 5.521990 4.950445 3.765428 2.422063 30 C 5.133219 4.137155 3.768405 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295445 7.319364 9.048542 9.453890 10.879166 33 H 5.003012 6.456214 8.792538 8.603234 9.779522 34 H 2.953476 3.063026 4.299724 4.663286 5.987342 35 H 4.923417 5.325349 6.754663 6.300154 6.963813 36 H 1.085130 2.130258 4.480272 3.914136 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288239 4.840315 2.737436 2.738096 2.162747 39 H 8.220319 6.865120 5.070725 4.653150 3.404464 40 H 6.953965 6.157772 5.889763 4.632822 3.404749 41 H 4.484969 3.744568 4.035309 2.679169 2.147681 42 H 2.758852 4.154233 6.485941 6.219241 7.373023 43 H 3.082916 4.120039 6.095582 6.159890 7.451870 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227968 13.598336 12.712982 11.340641 33 H 11.050877 12.175497 12.169782 11.034510 9.786401 34 H 6.960537 8.219194 8.620544 7.867070 6.541884 35 H 8.145431 8.963255 8.751241 7.671458 6.704235 36 H 6.255145 7.325407 7.327913 6.258910 4.971236 37 H 2.922557 4.252531 5.282344 5.303573 4.304202 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736074 9.783915 8.717554 7.449450 43 H 8.518500 9.747290 10.032397 9.151097 7.833150 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458537 4.166984 0.000000 34 H 10.006947 5.504096 6.080880 0.000000 35 H 9.853101 7.879717 6.995917 4.191210 0.000000 36 H 8.646051 6.865144 4.864157 3.963006 5.178559 37 H 6.621963 9.745315 9.770885 5.004838 7.558337 38 H 4.582937 11.781741 11.257352 6.905178 8.589689 39 H 2.675689 14.045566 13.147772 9.024559 9.917509 40 H 2.676309 13.174792 11.220732 8.448170 7.758554 41 H 4.595884 10.705686 8.914623 6.104827 5.946163 42 H 11.092782 5.195701 2.573314 4.785296 6.272447 43 H 11.397383 4.810910 3.530613 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591465 2.279717 0.000000 39 H 8.314140 4.705904 2.453792 0.000000 40 H 6.590754 6.321164 4.956572 4.303199 0.000000 41 H 4.194860 4.776299 4.296273 4.955355 2.475330 42 H 2.491768 7.491309 8.824391 10.690173 8.997818 43 H 3.227705 6.971433 8.519120 10.597558 9.609852 41 42 43 41 H 0.000000 42 H 6.657808 0.000000 43 H 7.235703 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258680 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800676954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459194961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000002 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2143 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 3419 2683. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001339 -0.000000252 -0.000000100 2 9 -0.000000264 -0.000001653 0.000000053 3 9 -0.000001192 0.000001151 0.000000098 4 8 0.000001070 0.000000638 -0.000000086 5 1 0.000001196 0.000000782 -0.000000139 6 7 -0.000000001 0.000002006 -0.000000007 7 7 0.000000814 0.000001474 -0.000000087 8 7 0.000000283 0.000001749 -0.000000020 9 7 0.000000058 -0.000000146 -0.000000013 10 7 -0.000001013 -0.000001955 0.000000059 11 6 0.000000684 0.000001654 -0.000000113 12 6 -0.000000181 0.000002072 -0.000000016 13 6 0.000000247 0.000001675 -0.000000014 14 6 0.000000404 0.000000920 -0.000000049 15 6 -0.000000279 0.000000217 0.000000019 16 6 0.000000025 -0.000000498 -0.000000032 17 6 -0.000000466 -0.000000971 0.000000038 18 6 -0.000001291 -0.000000867 0.000000161 19 6 -0.000001500 -0.000000138 0.000000193 20 6 -0.000001042 0.000000430 0.000000026 21 6 0.000000004 0.000000578 -0.000000015 22 6 0.000000419 0.000000081 -0.000000037 23 6 0.000001176 -0.000000727 -0.000000084 24 6 0.000000514 -0.000000585 -0.000000052 25 6 0.000000203 -0.000000895 0.000000003 26 6 0.000000675 -0.000001235 -0.000000032 27 6 0.000000364 -0.000001577 -0.000000050 28 6 -0.000000423 -0.000001434 0.000000020 29 6 -0.000000891 -0.000001061 0.000000033 30 6 -0.000000594 -0.000000785 0.000000061 31 6 -0.000000734 -0.000001686 0.000000180 32 1 0.000001018 0.000001461 -0.000000100 33 1 -0.000000709 0.000002367 0.000000043 34 1 0.000000599 -0.000000610 -0.000000050 35 1 -0.000001637 -0.000001350 0.000000180 36 1 -0.000000407 0.000000905 0.000000032 37 1 0.000001639 -0.000001058 -0.000000140 38 1 0.000001267 -0.000001283 -0.000000096 39 1 0.000000714 -0.000001783 -0.000000039 40 1 -0.000001506 -0.000001013 0.000000139 41 1 -0.000000950 -0.000000531 0.000000094 42 1 -0.000000306 0.000001901 0.000000015 43 1 0.000000676 0.000002032 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000041 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 121 DE= -8.64D-12 DEPred=-1.95D-11 R= 4.42D-01 Trust test= 4.42D-01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00146 0.00198 0.00376 0.00736 0.00966 Eigenvalues --- 0.01144 0.01264 0.01509 0.01599 0.01749 Eigenvalues --- 0.01822 0.01878 0.01942 0.02051 0.02068 Eigenvalues --- 0.02105 0.02111 0.02152 0.02159 0.02188 Eigenvalues --- 0.02210 0.02213 0.02225 0.02243 0.02305 Eigenvalues --- 0.02417 0.02448 0.02541 0.02602 0.02701 Eigenvalues --- 0.02906 0.02973 0.03723 0.05127 0.05446 Eigenvalues --- 0.05735 0.05811 0.06335 0.06805 0.07592 Eigenvalues --- 0.07781 0.08726 0.09238 0.10242 0.12510 Eigenvalues --- 0.13163 0.14945 0.15822 0.15912 0.15978 Eigenvalues --- 0.16002 0.16010 0.16037 0.16057 0.16102 Eigenvalues --- 0.16716 0.17767 0.18247 0.19603 0.21152 Eigenvalues --- 0.22001 0.22644 0.22901 0.23011 0.23917 Eigenvalues --- 0.24144 0.24294 0.24593 0.24935 0.24993 Eigenvalues --- 0.25047 0.25217 0.26021 0.27443 0.27753 Eigenvalues --- 0.28298 0.29965 0.30626 0.31311 0.32255 Eigenvalues --- 0.32774 0.33193 0.34399 0.34877 0.34980 Eigenvalues --- 0.35076 0.35172 0.35223 0.35345 0.35422 Eigenvalues --- 0.35436 0.35500 0.35616 0.35773 0.35826 Eigenvalues --- 0.35984 0.36059 0.36767 0.40422 0.41345 Eigenvalues --- 0.42146 0.42584 0.44749 0.45927 0.46606 Eigenvalues --- 0.46691 0.47830 0.48554 0.48915 0.50058 Eigenvalues --- 0.50412 0.50996 0.51836 0.52591 0.53719 Eigenvalues --- 0.55603 0.56874 0.57849 0.58413 0.61251 Eigenvalues --- 0.64732 0.72938 1.28937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.91673420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74025 0.25975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.248304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727228 5.241080 7.313619 2 9 0 -1.081356 8.017164 3.886925 3 9 0 3.942463 9.708327 4.066158 4 8 0 3.113865 5.632728 4.849603 5 1 0 3.282120 5.418397 3.910312 6 7 0 5.206231 7.486945 0.927392 7 7 0 4.349407 6.049169 2.434137 8 7 0 4.957283 7.084198 3.061981 9 7 0 2.067196 7.504666 8.473891 10 7 0 -0.540617 9.411116 15.373801 11 6 0 4.522807 6.339687 1.157275 12 6 0 5.457079 7.928634 2.149177 13 6 0 4.960867 7.154012 4.513238 14 6 0 3.562656 6.916474 5.053996 15 6 0 2.450284 8.030525 4.955655 16 6 0 1.092430 7.559625 4.617352 17 6 0 0.153121 8.435570 4.211317 18 6 0 0.395698 9.854147 4.353599 19 6 0 1.685412 10.264661 4.333188 20 6 0 2.693483 9.394607 4.472779 21 6 0 3.119559 7.537857 6.307043 22 6 0 2.338275 6.871688 7.369265 23 6 0 1.066935 5.465423 8.879553 24 6 0 1.346016 6.720197 9.346121 25 6 0 0.942469 7.281828 10.650000 26 6 0 0.409332 6.470503 11.659574 27 6 0 0.024155 7.012981 12.874868 28 6 0 0.174513 8.386494 13.099237 29 6 0 0.712667 9.206922 12.101755 30 6 0 1.092235 8.653154 10.889182 31 6 0 -0.220891 8.953123 14.357181 32 1 0 4.143324 5.700722 0.373287 33 1 0 5.982893 8.833415 2.414359 34 1 0 0.856109 6.508083 4.713497 35 1 0 -0.443162 10.491894 4.627551 36 1 0 3.765466 8.310106 6.711940 37 1 0 0.508871 4.673434 9.356972 38 1 0 0.301225 5.402494 11.506964 39 1 0 -0.386338 6.377570 13.651161 40 1 0 0.829773 10.270160 12.277723 41 1 0 1.509355 9.282309 10.112180 42 1 0 5.360762 8.120027 4.807259 43 1 0 5.603798 6.363882 4.908935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228481 0.000000 3 F 5.950594 5.303858 0.000000 4 O 2.854387 4.920585 4.232124 0.000000 5 H 3.745882 5.078785 4.343252 0.978016 0.000000 6 N 7.611260 6.969484 4.047653 4.816624 4.108395 7 N 5.598051 5.956238 4.027224 2.744898 1.927710 8 N 5.648608 6.165721 2.987354 2.949670 2.510126 9 N 2.566248 5.587154 5.272652 4.211310 5.162830 10 N 9.354082 11.583774 12.167544 11.763936 12.726614 11 C 6.850020 6.455351 4.488444 4.014748 3.157102 12 C 6.914203 6.765999 3.022612 4.249017 3.759433 13 C 4.685922 6.135614 2.785957 2.416375 2.488789 14 C 3.358815 4.913290 2.985720 1.375207 1.905505 15 C 3.723414 3.689830 2.415123 2.490185 2.933924 16 C 3.612268 2.338420 3.611568 2.802334 3.143168 17 C 4.723014 1.343215 4.000011 4.126662 4.357129 18 C 5.640485 2.402910 3.561379 5.045277 5.310726 19 C 5.841326 3.592408 2.339892 4.874625 5.120018 20 C 5.124042 4.060786 1.350449 3.804005 4.058708 21 C 2.868269 4.871795 3.226403 2.398683 3.203569 22 C 1.742228 5.013250 4.640093 2.912947 3.868754 23 C 1.714196 6.004404 7.031335 4.523097 5.440829 24 C 2.542474 6.113680 6.599127 4.952429 5.915337 25 C 3.988977 7.097589 7.631176 6.409297 7.373584 26 C 4.704854 8.064018 8.979225 7.375097 8.331320 27 C 6.080096 9.111183 10.010564 8.709550 9.670589 28 C 6.765938 9.304854 9.876295 9.180385 10.144120 29 C 6.299482 8.492201 8.674895 8.434116 9.383749 30 C 4.982982 7.359387 7.469327 7.048863 7.997742 31 C 8.196719 10.547165 11.126950 10.608471 11.571623 32 H 7.363220 6.708862 5.453305 4.593672 3.651291 33 H 7.417433 7.262116 2.767177 4.940257 4.603738 34 H 3.020725 2.591199 4.492904 2.425331 2.778138 35 H 6.284632 2.660847 4.490306 6.026047 6.335024 36 H 3.733009 5.617669 2.997752 3.325844 4.055210 37 H 2.445793 6.605359 8.070466 5.293639 6.157271 38 H 4.432119 8.173923 9.336188 7.230795 8.160583 39 H 6.776666 9.925302 11.031987 9.501243 10.452834 40 H 7.123160 8.895724 8.799676 9.049852 9.978336 41 H 4.920462 6.860479 6.531148 6.602167 7.519021 42 H 5.269985 6.508339 2.254662 3.352163 3.524779 43 H 4.697977 6.961977 3.828266 2.595742 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173341 6.618579 6.149648 0.000000 10 N 15.666124 14.235516 13.682923 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400700 12 C 1.323167 2.200120 1.340179 7.188398 14.596603 13 C 3.609618 2.432535 1.452941 4.917627 12.381949 14 C 4.478352 2.869643 2.437466 3.778631 11.382375 15 C 4.910970 3.726995 3.281247 3.577886 10.926540 16 C 5.526703 4.201881 4.193126 3.978201 11.036125 17 C 6.100654 5.144132 5.121246 4.764430 11.226487 18 C 6.362685 5.813260 5.490806 5.028992 11.068776 19 C 5.631281 5.336070 4.736714 4.990867 11.295082 20 C 4.745824 4.253246 3.528900 4.469117 11.370662 21 C 5.770393 4.327599 3.756789 2.409108 9.955506 22 C 7.078238 5.392280 5.045500 1.301669 8.877460 23 C 9.190060 7.256637 7.183272 2.307292 7.767108 24 C 9.293233 7.566119 7.257009 1.377055 6.865373 25 C 10.618420 8.979258 8.586957 2.459699 5.389592 26 C 11.799285 10.040438 9.745722 3.737189 4.831676 27 C 13.031528 11.342204 10.983332 4.876922 3.509229 28 C 13.201560 11.689191 11.194525 5.074810 2.595169 29 C 12.166217 10.800931 10.209811 4.230109 3.509801 30 C 10.840769 9.427496 8.869346 2.846613 4.832445 31 C 14.558935 13.095021 12.565347 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554783 16.146881 33 H 2.151106 3.228110 2.128626 7.335952 14.520230 34 H 5.849472 4.196333 4.458592 4.074367 11.136450 35 H 7.391653 6.893300 6.574817 5.479029 10.800901 36 H 6.017840 4.873645 4.030568 2.576301 9.735626 37 H 10.051809 8.035422 8.076328 3.350236 7.729766 38 H 11.846154 9.956011 9.789012 4.091126 5.632954 39 H 13.942806 12.180178 11.882102 5.839032 3.491947 40 H 12.479171 11.273898 10.588513 4.862953 3.493082 41 H 10.062334 8.801786 8.150167 2.480966 5.648330 42 H 3.934214 3.308021 2.069235 4.966934 12.171483 43 H 4.155962 2.792341 2.085205 5.149549 12.512110 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612656 1.517840 0.000000 15 C 4.645641 4.114307 2.695744 1.577388 0.000000 16 C 5.022736 5.027745 3.891037 2.589657 1.476470 17 C 5.728356 5.713264 4.984774 3.826577 2.448481 18 C 6.292928 5.846764 5.306315 4.376083 2.812364 19 C 5.791603 4.944937 4.520749 3.905634 2.442102 20 C 4.865340 3.896879 3.187936 2.689687 1.467322 21 C 5.470359 4.785871 2.599132 1.467167 1.586474 22 C 6.606363 6.171985 3.887749 2.619463 2.679732 23 C 8.505350 8.404686 6.089232 4.792605 4.887779 24 C 8.791701 8.375988 6.050794 4.834704 4.713021 25 C 10.189126 9.646972 7.336464 6.189841 5.937981 26 C 11.279897 10.865245 8.500221 7.333212 7.179253 27 C 12.569534 12.058007 9.711223 8.584657 8.344784 28 C 12.872744 12.166304 9.906946 8.852479 8.463083 29 C 11.938168 11.099427 8.935728 7.939742 7.447816 30 C 10.575016 9.796147 7.606997 6.570269 6.118717 31 C 14.267805 13.502752 11.269012 10.247558 9.817080 32 H 1.080241 3.137408 4.463141 4.870756 5.412252 33 H 3.151315 1.079551 2.875800 4.062006 4.425172 34 H 5.110748 5.455514 4.160092 2.758282 2.217626 35 H 7.344691 6.893873 6.352799 5.386285 3.812876 36 H 5.942257 4.881177 2.756778 2.175344 2.211878 37 H 9.280254 9.329170 7.031024 5.733449 5.866067 38 H 11.216780 10.978725 8.584421 7.387142 7.378662 39 H 13.423797 12.994113 10.615889 9.476087 9.294649 40 H 12.359268 11.379023 9.330785 8.420101 7.826539 41 H 9.895971 8.990350 6.913084 5.949660 5.389069 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175885 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741351 4.074378 3.659008 2.644538 22 C 3.098131 4.146475 4.665073 4.599594 3.857580 23 C 4.748968 5.607964 6.340009 6.639626 6.124035 24 C 4.809387 5.543619 5.970764 6.148814 5.719930 25 C 6.040903 6.588690 6.823522 7.025053 6.759286 26 C 7.158610 7.707377 8.051490 8.348649 8.088124 27 C 8.344255 8.780518 8.990121 9.289429 9.131952 28 C 8.571386 8.888081 8.870688 9.091421 9.043079 29 C 7.672946 7.947772 7.781599 7.900359 7.884169 30 C 6.366448 6.747085 6.681421 6.777158 6.654620 31 C 9.926275 10.165939 10.062986 10.287593 10.314548 32 H 5.547573 6.175078 6.865750 6.523166 5.705494 33 H 5.512926 6.113394 6.001608 4.919220 3.920746 34 H 1.082050 2.112246 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477879 4.395213 4.393310 3.715559 2.709083 37 H 5.579843 6.384198 7.203217 7.608185 7.135639 38 H 7.262643 7.902401 8.425958 8.776087 8.434430 39 H 9.230044 9.676623 9.957049 10.306612 10.140537 40 H 8.130023 8.300029 7.946901 7.990481 8.071999 41 H 5.773613 6.113634 5.893088 5.864534 5.763472 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028389 2.508343 1.400615 27 C 7.279653 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492888 5.521990 4.950444 3.765428 2.422063 30 C 5.133218 4.137155 3.768405 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295444 7.319363 9.048542 9.453889 10.879164 33 H 5.003014 6.456215 8.792540 8.603235 9.779524 34 H 2.953477 3.063026 4.299722 4.663283 5.987337 35 H 4.923414 5.325343 6.754652 6.300140 6.963791 36 H 1.085130 2.130258 4.480272 3.914136 4.953280 37 H 4.931803 3.482817 1.080098 2.211372 2.943407 38 H 6.288240 4.840315 2.737436 2.738096 2.162747 39 H 8.220319 6.865120 5.070725 4.653150 3.404464 40 H 6.953965 6.157772 5.889762 4.632822 3.404749 41 H 4.484968 3.744567 4.035309 2.679169 2.147681 42 H 2.758852 4.154233 6.485942 6.219243 7.373026 43 H 3.082916 4.120041 6.095586 6.159894 7.451875 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912830 13.227966 13.598332 12.712978 11.340637 33 H 11.050880 12.175500 12.169784 11.034511 9.786402 34 H 6.960532 8.219187 8.620535 7.867062 6.541878 35 H 8.145408 8.963228 8.751211 7.671429 6.704209 36 H 6.255146 7.325409 7.327915 6.258911 4.971237 37 H 2.922556 4.252530 5.282344 5.303572 4.304202 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736079 9.783919 8.717557 7.449452 43 H 8.518507 9.747298 10.032405 9.151104 7.833155 31 32 33 34 35 31 C 0.000000 32 H 15.005792 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006938 5.504093 6.080882 0.000000 35 H 9.853067 7.879718 6.995925 4.191210 0.000000 36 H 8.646053 6.865143 4.864159 3.963006 5.178555 37 H 6.621962 9.745315 9.770887 5.004835 7.558324 38 H 4.582937 11.781742 11.257355 6.905173 8.589670 39 H 2.675690 14.045565 13.147776 9.024552 9.917481 40 H 2.676309 13.174786 11.220733 8.448162 7.758522 41 H 4.595884 10.705681 8.914623 6.104821 5.946139 42 H 11.092787 5.195700 2.573314 4.785295 6.272446 43 H 11.397392 4.810912 3.530612 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591466 2.279717 0.000000 39 H 8.314142 4.705904 2.453792 0.000000 40 H 6.590755 6.321164 4.956572 4.303199 0.000000 41 H 4.194860 4.776299 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824395 10.690178 8.997820 43 H 3.227705 6.971436 8.519127 10.597567 9.609858 41 42 43 41 H 0.000000 42 H 6.657809 0.000000 43 H 7.235706 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258684 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8803867484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8462385404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000010 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2251 2160. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001258 -0.000000234 -0.000000159 2 9 -0.000000203 -0.000001663 0.000000005 3 9 -0.000001147 0.000001109 0.000000086 4 8 0.000001082 0.000000655 -0.000000143 5 1 0.000001211 0.000000741 -0.000000139 6 7 0.000000199 0.000001890 0.000000057 7 7 0.000000900 0.000001465 -0.000000085 8 7 0.000000254 0.000001779 -0.000000037 9 7 -0.000000004 -0.000000134 -0.000000027 10 7 -0.000000888 -0.000002034 0.000000074 11 6 0.000000552 0.000001572 -0.000000116 12 6 -0.000000365 0.000002271 0.000000096 13 6 0.000000233 0.000001667 -0.000000063 14 6 0.000000466 0.000000952 -0.000000023 15 6 -0.000000310 0.000000216 0.000000103 16 6 -0.000000029 -0.000000496 0.000000035 17 6 -0.000000524 -0.000000922 0.000000041 18 6 -0.000001218 -0.000000882 0.000000086 19 6 -0.000001622 -0.000000229 0.000000063 20 6 -0.000001002 0.000000526 0.000000189 21 6 0.000000057 0.000000582 -0.000000044 22 6 0.000000401 0.000000068 -0.000000022 23 6 0.000001232 -0.000000727 -0.000000059 24 6 0.000000470 -0.000000570 -0.000000071 25 6 0.000000155 -0.000000890 -0.000000018 26 6 0.000000616 -0.000001194 -0.000000060 27 6 0.000000378 -0.000001620 -0.000000066 28 6 -0.000000378 -0.000001482 0.000000008 29 6 -0.000000844 -0.000001061 -0.000000004 30 6 -0.000000585 -0.000000799 0.000000051 31 6 -0.000000851 -0.000001571 0.000000266 32 1 0.000001061 0.000001415 -0.000000127 33 1 -0.000000718 0.000002392 0.000000035 34 1 0.000000589 -0.000000634 -0.000000036 35 1 -0.000001629 -0.000001337 0.000000129 36 1 -0.000000396 0.000000928 0.000000026 37 1 0.000001678 -0.000001066 -0.000000130 38 1 0.000001246 -0.000001284 -0.000000101 39 1 0.000000725 -0.000001782 -0.000000022 40 1 -0.000001469 -0.000001006 0.000000167 41 1 -0.000000952 -0.000000536 0.000000095 42 1 -0.000000301 0.000001896 0.000000011 43 1 0.000000674 0.000002028 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000077 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 122 DE= 1.14D-11 DEPred=-4.25D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00100 0.00178 0.00343 0.00793 0.00978 Eigenvalues --- 0.01121 0.01263 0.01527 0.01613 0.01773 Eigenvalues --- 0.01834 0.01893 0.01936 0.02028 0.02068 Eigenvalues --- 0.02104 0.02128 0.02153 0.02161 0.02190 Eigenvalues --- 0.02211 0.02213 0.02221 0.02243 0.02296 Eigenvalues --- 0.02398 0.02449 0.02541 0.02601 0.02708 Eigenvalues --- 0.02834 0.03074 0.03783 0.05135 0.05446 Eigenvalues --- 0.05768 0.05793 0.06358 0.06808 0.07597 Eigenvalues --- 0.07788 0.08721 0.09238 0.10263 0.12514 Eigenvalues --- 0.13196 0.14954 0.15822 0.15917 0.15980 Eigenvalues --- 0.16002 0.16010 0.16037 0.16060 0.16106 Eigenvalues --- 0.16731 0.17767 0.18257 0.19681 0.21149 Eigenvalues --- 0.22001 0.22673 0.22907 0.23002 0.23916 Eigenvalues --- 0.24151 0.24294 0.24628 0.24938 0.24992 Eigenvalues --- 0.25060 0.25228 0.26022 0.27472 0.27758 Eigenvalues --- 0.28318 0.29969 0.30647 0.31327 0.32267 Eigenvalues --- 0.32886 0.33193 0.34403 0.34885 0.34981 Eigenvalues --- 0.35079 0.35173 0.35224 0.35347 0.35422 Eigenvalues --- 0.35437 0.35500 0.35621 0.35775 0.35825 Eigenvalues --- 0.35983 0.36060 0.36753 0.40461 0.41396 Eigenvalues --- 0.42162 0.42583 0.44891 0.45953 0.46607 Eigenvalues --- 0.46691 0.47831 0.48563 0.48920 0.50058 Eigenvalues --- 0.50421 0.51042 0.51852 0.52611 0.53741 Eigenvalues --- 0.55726 0.56874 0.57935 0.58656 0.61252 Eigenvalues --- 0.64732 0.74007 1.28942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.55073677D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52288 0.47712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 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-0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.625696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727212 5.241086 7.313615 2 9 0 -1.081354 8.017167 3.886895 3 9 0 3.942465 9.708324 4.066154 4 8 0 3.113857 5.632731 4.849603 5 1 0 3.282120 5.418398 3.910313 6 7 0 5.206245 7.486939 0.927401 7 7 0 4.349412 6.049166 2.434145 8 7 0 4.957285 7.084197 3.061989 9 7 0 2.067180 7.504672 8.473888 10 7 0 -0.540587 9.411102 15.373820 11 6 0 4.522818 6.339682 1.157283 12 6 0 5.457084 7.928632 2.149187 13 6 0 4.960864 7.154012 4.513247 14 6 0 3.562650 6.916477 5.053997 15 6 0 2.450279 8.030529 4.955650 16 6 0 1.092426 7.559629 4.617340 17 6 0 0.153121 8.435573 4.211295 18 6 0 0.395699 9.854150 4.353572 19 6 0 1.685413 10.264663 4.333167 20 6 0 2.693483 9.394608 4.472770 21 6 0 3.119546 7.537862 6.307041 22 6 0 2.338259 6.871694 7.369262 23 6 0 1.066925 5.465427 8.879552 24 6 0 1.346004 6.720201 9.346120 25 6 0 0.942464 7.281829 10.650002 26 6 0 0.409341 6.470500 11.659579 27 6 0 0.024173 7.012974 12.874878 28 6 0 0.174524 8.386488 13.099247 29 6 0 0.712663 9.206921 12.101760 30 6 0 1.092222 8.653156 10.889183 31 6 0 -0.220869 8.953114 14.357197 32 1 0 4.143340 5.700715 0.373294 33 1 0 5.982896 8.833414 2.414369 34 1 0 0.856103 6.508088 4.713488 35 1 0 -0.443162 10.491900 4.627516 36 1 0 3.765453 8.310111 6.711940 37 1 0 0.508866 4.673436 9.356973 38 1 0 0.301241 5.402491 11.506970 39 1 0 -0.386308 6.377560 13.651175 40 1 0 0.829765 10.270159 12.277728 41 1 0 1.509331 9.282314 10.112178 42 1 0 5.360759 8.120026 4.807269 43 1 0 5.603791 6.363880 4.908947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228487 0.000000 3 F 5.950593 5.303857 0.000000 4 O 2.854387 4.920583 4.232120 0.000000 5 H 3.745883 5.078784 4.343249 0.978016 0.000000 6 N 7.611258 6.969479 4.047648 4.816621 4.108392 7 N 5.598050 5.956234 4.027219 2.744896 1.927708 8 N 5.648606 6.165717 2.987348 2.949668 2.510124 9 N 2.566248 5.587165 5.272655 4.211310 5.162831 10 N 9.354082 11.583822 12.167556 11.763936 12.726616 11 C 6.850019 6.455345 4.488439 4.014745 3.157099 12 C 6.914201 6.765991 3.022604 4.249015 3.759430 13 C 4.685921 6.135613 2.785954 2.416374 2.488788 14 C 3.358815 4.913290 2.985717 1.375207 1.905505 15 C 3.723414 3.689830 2.415123 2.490184 2.933925 16 C 3.612270 2.338420 3.611567 2.802333 3.143170 17 C 4.723018 1.343215 4.000011 4.126660 4.357129 18 C 5.640491 2.402910 3.561380 5.045276 5.310725 19 C 5.841330 3.592408 2.339892 4.874623 5.120016 20 C 5.124044 4.060786 1.350449 3.804003 4.058707 21 C 2.868269 4.871797 3.226402 2.398684 3.203570 22 C 1.742228 5.013256 4.640093 2.912947 3.868755 23 C 1.714196 6.004424 7.031338 4.523098 5.440830 24 C 2.542474 6.113699 6.599131 4.952429 5.915338 25 C 3.988977 7.097617 7.631182 6.409298 7.373585 26 C 4.704853 8.064054 8.979230 7.375096 8.331320 27 C 6.080096 9.111225 10.010571 8.709549 9.670590 28 C 6.765939 9.304894 9.876305 9.180385 10.144122 29 C 6.299482 8.492232 8.674906 8.434118 9.383752 30 C 4.982982 7.359412 7.469336 7.048865 7.997745 31 C 8.196719 10.547210 11.126960 10.608472 11.571625 32 H 7.363219 6.708858 5.453302 4.593670 3.651289 33 H 7.417431 7.262109 2.767168 4.940255 4.603736 34 H 3.020726 2.591199 4.492904 2.425332 2.778142 35 H 6.284640 2.660848 4.490306 6.026046 6.335024 36 H 3.733009 5.617672 2.997751 3.325844 4.055210 37 H 2.445794 6.605384 8.070469 5.293639 6.157273 38 H 4.432118 8.173962 9.336191 7.230793 8.160581 39 H 6.776666 9.925349 11.031994 9.501241 10.452834 40 H 7.123160 8.895753 8.799688 9.049854 9.978340 41 H 4.920462 6.860495 6.531158 6.602170 7.519026 42 H 5.269984 6.508340 2.254661 3.352163 3.524779 43 H 4.697974 6.961975 3.828264 2.595740 2.698400 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173340 6.618578 6.149646 0.000000 10 N 15.666126 14.235516 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805131 15.400702 12 C 1.323167 2.200121 1.340179 7.188396 14.596599 13 C 3.609618 2.432534 1.452940 4.917626 12.381941 14 C 4.478351 2.869643 2.437465 3.778631 11.382375 15 C 4.910970 3.726995 3.281247 3.577888 10.926552 16 C 5.526702 4.201881 4.193125 3.978206 11.036148 17 C 6.100650 5.144129 5.121242 4.764441 11.226525 18 C 6.362679 5.813256 5.490801 5.029005 11.068821 19 C 5.631274 5.336065 4.736708 4.990878 11.295117 20 C 4.745821 4.253243 3.528896 4.469122 11.370680 21 C 5.770392 4.327599 3.756788 2.409108 9.955506 22 C 7.078237 5.392279 5.045498 1.301669 8.877461 23 C 9.190059 7.256635 7.183270 2.307292 7.767108 24 C 9.293232 7.566118 7.257006 1.377055 6.865373 25 C 10.618420 8.979257 8.586954 2.459699 5.389593 26 C 11.799283 10.040435 9.745716 3.737188 4.831676 27 C 13.031527 11.342201 10.983326 4.876921 3.509229 28 C 13.201561 11.689190 11.194521 5.074810 2.595169 29 C 12.166220 10.800932 10.209810 4.230109 3.509801 30 C 10.840771 9.427498 8.869346 2.846614 4.832445 31 C 14.558936 13.095020 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146887 33 H 2.151106 3.228111 2.128627 7.335949 14.520225 34 H 5.849473 4.196335 4.458593 4.074370 11.136468 35 H 7.391646 6.893296 6.574812 5.479044 10.800957 36 H 6.017838 4.873645 4.030567 2.576300 9.735622 37 H 10.051808 8.035421 8.076325 3.350236 7.729766 38 H 11.846150 9.956006 9.789004 4.091125 5.632954 39 H 13.942804 12.180175 11.882095 5.839031 3.491946 40 H 12.479175 11.273901 10.588514 4.862954 3.493083 41 H 10.062338 8.801789 8.150169 2.480968 5.648330 42 H 3.934214 3.308020 2.069235 4.966932 12.171474 43 H 4.155961 2.792339 2.085204 5.149546 12.512095 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612654 1.517839 0.000000 15 C 4.645641 4.114304 2.695745 1.577388 0.000000 16 C 5.022734 5.027742 3.891038 2.589657 1.476470 17 C 5.728351 5.713257 4.984774 3.826577 2.448481 18 C 6.292922 5.846756 5.306314 4.376082 2.812364 19 C 5.791596 4.944928 4.520747 3.905632 2.442101 20 C 4.865337 3.896873 3.187935 2.689686 1.467322 21 C 5.470358 4.785868 2.599132 1.467167 1.586473 22 C 6.606362 6.171983 3.887747 2.619463 2.679733 23 C 8.505349 8.404683 6.089228 4.792605 4.887783 24 C 8.791700 8.375985 6.050790 4.834703 4.713025 25 C 10.189126 9.646969 7.336459 6.189840 5.937988 26 C 11.279895 10.865240 8.500213 7.333210 7.179261 27 C 12.569533 12.058002 9.711214 8.584655 8.344793 28 C 12.872746 12.166301 9.906939 8.852478 8.463092 29 C 11.938171 11.099426 8.935725 7.939743 7.447824 30 C 10.575019 9.796146 7.606995 6.570270 6.118724 31 C 14.267807 13.502749 11.269005 10.247557 9.817091 32 H 1.080241 3.137409 4.463141 4.870756 5.412253 33 H 3.151316 1.079551 2.875801 4.062004 4.425169 34 H 5.110749 5.455513 4.160093 2.758283 2.217626 35 H 7.344685 6.893864 6.352799 5.386285 3.812876 36 H 5.942256 4.881174 2.756778 2.175344 2.211878 37 H 9.280254 9.329167 7.031019 5.733449 5.866072 38 H 11.216777 10.978717 8.584409 7.387138 7.378668 39 H 13.423796 12.994106 10.615877 9.476083 9.294659 40 H 12.359272 11.379024 9.330784 8.420103 7.826547 41 H 9.895975 8.990352 6.913087 5.949663 5.389074 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904366 3.175886 1.092814 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439556 2.727922 2.346315 1.338913 0.000000 21 C 2.639087 3.741352 4.074380 3.659010 2.644539 22 C 3.098133 4.146481 4.665079 4.599599 3.857582 23 C 4.748978 5.607980 6.340026 6.639639 6.124042 24 C 4.809397 5.543636 5.970783 6.148829 5.719938 25 C 6.040916 6.588712 6.823548 7.025074 6.759297 26 C 7.158627 7.707406 8.051523 8.348674 8.088136 27 C 8.344275 8.780551 8.990159 9.289457 9.131966 28 C 8.571405 8.888113 8.870726 9.091451 9.043094 29 C 7.672961 7.947799 7.781631 7.900386 7.884184 30 C 6.366460 6.747106 6.681447 6.777180 6.654632 31 C 9.926296 10.165974 10.063027 10.287625 10.314565 32 H 5.547574 6.175075 6.865745 6.523161 5.705492 33 H 5.512922 6.113387 6.001598 4.919209 3.920739 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160812 3.326640 36 H 3.477880 4.395215 4.393313 3.715562 2.709084 37 H 5.579855 6.384218 7.203237 7.608200 7.135647 38 H 7.262660 7.902431 8.425990 8.776110 8.434441 39 H 9.230066 9.676659 9.957089 10.306642 10.140552 40 H 8.130038 8.300054 7.946932 7.990508 8.072014 41 H 5.773620 6.113648 5.893107 5.864552 5.763483 42 H 4.309151 5.251119 5.278716 4.281636 2.975031 43 H 4.676245 5.872685 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093779 4.721070 3.028389 2.508343 1.400615 27 C 7.279651 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492889 5.521991 4.950444 3.765428 2.422063 30 C 5.133220 4.137156 3.768404 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295445 7.319363 9.048543 9.453891 10.879166 33 H 5.003011 6.456213 8.792537 8.603233 9.779521 34 H 2.953476 3.063026 4.299730 4.663289 5.987347 35 H 4.923417 5.325351 6.754673 6.300163 6.963824 36 H 1.085130 2.130258 4.480271 3.914135 4.953278 37 H 4.931803 3.482818 1.080098 2.211372 2.943407 38 H 6.288237 4.840314 2.737437 2.738095 2.162747 39 H 8.220317 6.865119 5.070725 4.653150 3.404464 40 H 6.953967 6.157773 5.889762 4.632822 3.404749 41 H 4.484971 3.744569 4.035309 2.679169 2.147681 42 H 2.758852 4.154233 6.485939 6.219240 7.373021 43 H 3.082916 4.120039 6.095578 6.159888 7.451866 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912832 13.227969 13.598337 12.712983 11.340641 33 H 11.050873 12.175493 12.169780 11.034510 9.786401 34 H 6.960545 8.219203 8.620550 7.867073 6.541886 35 H 8.145449 8.963275 8.751258 7.671468 6.704241 36 H 6.255142 7.325404 7.327912 6.258910 4.971237 37 H 2.922557 4.252531 5.282344 5.303572 4.304201 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613457 9.736069 9.783912 8.717554 7.449450 43 H 8.518492 9.747282 10.032392 9.151096 7.833151 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006954 5.504096 6.080880 0.000000 35 H 9.853119 7.879712 6.995915 4.191210 0.000000 36 H 8.646049 6.865143 4.864156 3.963006 5.178559 37 H 6.621963 9.745317 9.770885 5.004845 7.558350 38 H 4.582937 11.781741 11.257346 6.905188 8.589710 39 H 2.675690 14.045567 13.147767 9.024570 9.917532 40 H 2.676309 13.174793 11.220734 8.448172 7.758560 41 H 4.595884 10.705686 8.914626 6.104825 5.946162 42 H 11.092778 5.195701 2.573314 4.785297 6.272448 43 H 11.397378 4.810910 3.530614 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591460 2.279719 0.000000 39 H 8.314136 4.705905 2.453792 0.000000 40 H 6.590756 6.321163 4.956572 4.303199 0.000000 41 H 4.194864 4.776298 4.296273 4.955355 2.475330 42 H 2.491767 7.491306 8.824383 10.690166 8.997819 43 H 3.227705 6.971427 8.519109 10.597548 9.609853 41 42 43 41 H 0.000000 42 H 6.657813 0.000000 43 H 7.235707 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799720688 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458238697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000022 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 463. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 463. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2703 2502. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001578 -0.000000401 0.000000009 2 9 -0.000000299 -0.000001666 0.000000078 3 9 -0.000001237 0.000001263 0.000000133 4 8 0.000001085 0.000000571 0.000000083 5 1 0.000001170 0.000000896 -0.000000079 6 7 -0.000000517 0.000002422 -0.000000231 7 7 0.000000858 0.000001532 -0.000000117 8 7 0.000000177 0.000001809 -0.000000070 9 7 0.000000237 -0.000000138 0.000000123 10 7 -0.000001043 -0.000001855 0.000000195 11 6 0.000001117 0.000001526 -0.000000016 12 6 0.000000225 0.000001583 -0.000000108 13 6 0.000000204 0.000001783 -0.000000034 14 6 0.000000208 0.000000708 -0.000000015 15 6 -0.000000121 0.000000324 -0.000000113 16 6 0.000000023 -0.000000434 -0.000000029 17 6 -0.000000448 -0.000001050 0.000000075 18 6 -0.000001361 -0.000000796 0.000000119 19 6 -0.000001397 0.000000001 0.000000233 20 6 -0.000001126 0.000000227 0.000000031 21 6 -0.000000093 0.000000570 -0.000000045 22 6 0.000000275 0.000000117 -0.000000096 23 6 0.000000965 -0.000000643 -0.000000261 24 6 0.000000644 -0.000000643 0.000000009 25 6 0.000000235 -0.000000861 -0.000000003 26 6 0.000000647 -0.000001289 -0.000000052 27 6 0.000000261 -0.000001403 0.000000054 28 6 -0.000000431 -0.000001388 0.000000094 29 6 -0.000000869 -0.000001064 0.000000216 30 6 -0.000000547 -0.000000824 0.000000076 31 6 -0.000000678 -0.000001913 -0.000000199 32 1 0.000000988 0.000001501 -0.000000068 33 1 -0.000000726 0.000002327 0.000000071 34 1 0.000000619 -0.000000603 -0.000000064 35 1 -0.000001638 -0.000001381 0.000000195 36 1 -0.000000436 0.000000872 0.000000048 37 1 0.000001581 -0.000001016 -0.000000194 38 1 0.000001197 -0.000001254 -0.000000121 39 1 0.000000658 -0.000001760 -0.000000112 40 1 -0.000001454 -0.000001069 0.000000135 41 1 -0.000000887 -0.000000535 0.000000111 42 1 -0.000000315 0.000001893 0.000000034 43 1 0.000000672 0.000002061 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002422 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000123 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -1.86D-11 DEPred=-1.63D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00100 0.00178 0.00343 0.00793 0.00978 Eigenvalues --- 0.01121 0.01263 0.01527 0.01613 0.01773 Eigenvalues --- 0.01834 0.01893 0.01936 0.02028 0.02068 Eigenvalues --- 0.02104 0.02128 0.02153 0.02161 0.02190 Eigenvalues --- 0.02211 0.02213 0.02221 0.02243 0.02296 Eigenvalues --- 0.02398 0.02449 0.02541 0.02601 0.02708 Eigenvalues --- 0.02834 0.03074 0.03783 0.05135 0.05446 Eigenvalues --- 0.05768 0.05793 0.06358 0.06808 0.07597 Eigenvalues --- 0.07788 0.08721 0.09238 0.10263 0.12514 Eigenvalues --- 0.13196 0.14954 0.15822 0.15917 0.15980 Eigenvalues --- 0.16002 0.16010 0.16037 0.16060 0.16106 Eigenvalues --- 0.16731 0.17767 0.18257 0.19681 0.21149 Eigenvalues --- 0.22001 0.22673 0.22907 0.23002 0.23916 Eigenvalues --- 0.24151 0.24294 0.24628 0.24938 0.24992 Eigenvalues --- 0.25060 0.25228 0.26022 0.27472 0.27758 Eigenvalues --- 0.28318 0.29969 0.30647 0.31327 0.32267 Eigenvalues --- 0.32886 0.33193 0.34403 0.34885 0.34981 Eigenvalues --- 0.35079 0.35173 0.35224 0.35347 0.35422 Eigenvalues --- 0.35437 0.35500 0.35621 0.35775 0.35825 Eigenvalues --- 0.35983 0.36060 0.36753 0.40461 0.41396 Eigenvalues --- 0.42162 0.42583 0.44891 0.45953 0.46607 Eigenvalues --- 0.46691 0.47831 0.48563 0.48920 0.50058 Eigenvalues --- 0.50421 0.51042 0.51852 0.52611 0.53741 Eigenvalues --- 0.55726 0.56874 0.57935 0.58656 0.61252 Eigenvalues --- 0.64732 0.74007 1.28942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.07750184D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00259273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05237 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77283 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 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0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00001 0.00001 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00001 -0.00001 2.11399 A25 2.11320 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-8.621384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727248 5.241076 7.313622 2 9 0 -1.081365 8.017144 3.886964 3 9 0 3.942443 9.708348 4.066168 4 8 0 3.113879 5.632727 4.849610 5 1 0 3.282127 5.418396 3.910317 6 7 0 5.206211 7.486947 0.927374 7 7 0 4.349431 6.049155 2.434131 8 7 0 4.957288 7.084200 3.061967 9 7 0 2.067224 7.504660 8.473898 10 7 0 -0.540635 9.411127 15.373785 11 6 0 4.522824 6.339669 1.157267 12 6 0 5.457071 7.928636 2.149156 13 6 0 4.960871 7.154026 4.513226 14 6 0 3.562664 6.916476 5.053993 15 6 0 2.450286 8.030523 4.955658 16 6 0 1.092432 7.559617 4.617365 17 6 0 0.153112 8.435557 4.211346 18 6 0 0.395680 9.854135 4.353635 19 6 0 1.685390 10.264661 4.333219 20 6 0 2.693468 9.394610 4.472793 21 6 0 3.119571 7.537857 6.307042 22 6 0 2.338295 6.871685 7.369268 23 6 0 1.066931 5.465429 8.879544 24 6 0 1.346030 6.720195 9.346121 25 6 0 0.942478 7.281828 10.649998 26 6 0 0.409296 6.470511 11.659555 27 6 0 0.024110 7.012991 12.874845 28 6 0 0.174505 8.386499 13.099227 29 6 0 0.712706 9.206918 12.101763 30 6 0 1.092280 8.653148 10.889193 31 6 0 -0.220908 8.953130 14.357167 32 1 0 4.143345 5.700695 0.373285 33 1 0 5.982870 8.833426 2.414334 34 1 0 0.856121 6.508072 4.713505 35 1 0 -0.443185 10.491872 4.627598 36 1 0 3.765477 8.310108 6.711937 37 1 0 0.508851 4.673446 9.356953 38 1 0 0.301156 5.402508 11.506934 39 1 0 -0.386420 6.377587 13.651124 40 1 0 0.829841 10.270151 12.277742 41 1 0 1.509434 9.282296 10.112205 42 1 0 5.360754 8.120047 4.807239 43 1 0 5.603812 6.363907 4.908927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228464 0.000000 3 F 5.950593 5.303860 0.000000 4 O 2.854381 4.920590 4.232138 0.000000 5 H 3.745874 5.078789 4.343270 0.978016 0.000000 6 N 7.611260 6.969498 4.047687 4.816630 4.108401 7 N 5.598059 5.956278 4.027267 2.744911 1.927724 8 N 5.648613 6.165739 2.987388 2.949677 2.510132 9 N 2.566249 5.587147 5.272643 4.211305 5.162824 10 N 9.354082 11.583722 12.167519 11.763930 12.726606 11 C 6.850026 6.455393 4.488491 4.014759 3.157112 12 C 6.914207 6.766015 3.022650 4.249023 3.759438 13 C 4.685927 6.135616 2.785968 2.416378 2.488792 14 C 3.358814 4.913291 2.985730 1.375206 1.905502 15 C 3.723411 3.689830 2.415123 2.490187 2.933924 16 C 3.612260 2.338420 3.611569 2.802337 3.143169 17 C 4.722999 1.343215 4.000013 4.126667 4.357134 18 C 5.640470 2.402910 3.561379 5.045284 5.310733 19 C 5.841315 3.592410 2.339891 4.874634 5.120030 20 C 5.124035 4.060785 1.350449 3.804012 4.058716 21 C 2.868269 4.871792 3.226401 2.398679 3.203565 22 C 1.742228 5.013241 4.640088 2.912942 3.868748 23 C 1.714195 6.004354 7.031323 4.523091 5.440819 24 C 2.542474 6.113650 6.599115 4.952423 5.915329 25 C 3.988977 7.097553 7.631160 6.409292 7.373576 26 C 4.704853 8.063951 8.979211 7.375093 8.331313 27 C 6.080096 9.111114 10.010547 8.709547 9.670582 28 C 6.765939 9.304806 9.876274 9.180380 10.144112 29 C 6.299484 8.492183 8.674872 8.434110 9.383742 30 C 4.982984 7.359378 7.469307 7.048856 7.997734 31 C 8.196719 10.547114 11.126927 10.608466 11.571615 32 H 7.363223 6.708910 5.453351 4.593681 3.651300 33 H 7.417433 7.262119 2.767199 4.940259 4.603739 34 H 3.020720 2.591200 4.492905 2.425331 2.778131 35 H 6.284613 2.660844 4.490306 6.026051 6.335030 36 H 3.733009 5.617667 2.997747 3.325840 4.055206 37 H 2.445792 6.605291 8.070452 5.293632 6.157260 38 H 4.432118 8.173838 9.336178 7.230794 8.160578 39 H 6.776665 9.925215 11.031971 9.501240 10.452827 40 H 7.123161 8.895723 8.799650 9.049844 9.978328 41 H 4.920464 6.860500 6.531126 6.602159 7.519014 42 H 5.269990 6.508333 2.254660 3.352164 3.524780 43 H 4.697984 6.961982 3.828273 2.595748 2.698413 6 7 8 9 10 6 N 0.000000 7 N 2.252029 0.000000 8 N 2.186472 1.354616 0.000000 9 N 8.173346 6.618591 6.149654 0.000000 10 N 15.666126 14.235528 13.682931 7.618661 0.000000 11 C 1.355034 1.320926 2.090686 7.805143 15.400709 12 C 1.323168 2.200119 1.340179 7.188406 14.596611 13 C 3.609621 2.432536 1.452942 4.917628 12.381956 14 C 4.478356 2.869656 2.437473 3.778631 11.382375 15 C 4.910975 3.727019 3.281258 3.577887 10.926529 16 C 5.526708 4.201911 4.193137 3.978201 11.036103 17 C 6.100668 5.144172 5.121264 4.764424 11.226444 18 C 6.362709 5.813305 5.490830 5.028982 11.068724 19 C 5.631311 5.336117 4.736743 4.990854 11.295034 20 C 4.745846 4.253284 3.528924 4.469109 11.370635 21 C 5.770398 4.327612 3.756796 2.409108 9.955505 22 C 7.078241 5.392291 5.045506 1.301669 8.877460 23 C 9.190059 7.256644 7.183278 2.307292 7.767109 24 C 9.293235 7.566130 7.257016 1.377055 6.865373 25 C 10.618424 8.979270 8.586965 2.459699 5.389592 26 C 11.799290 10.040451 9.745735 3.737191 4.831677 27 C 13.031534 11.342217 10.983346 4.876924 3.509230 28 C 13.201564 11.689203 11.194533 5.074810 2.595169 29 C 12.166219 10.800942 10.209815 4.230107 3.509799 30 C 10.840770 9.427507 8.869349 2.846610 4.832443 31 C 14.558938 13.095032 12.565356 6.476610 1.159956 32 H 2.151138 2.100234 3.131390 8.554794 16.146888 33 H 2.151106 3.228108 2.128624 7.335954 14.520235 34 H 5.849468 4.196352 4.458595 4.074373 11.136437 35 H 7.391678 6.893344 6.574841 5.479016 10.800836 36 H 6.017847 4.873657 4.030576 2.576299 9.735628 37 H 10.051806 8.035428 8.076334 3.350236 7.729768 38 H 11.846162 9.956026 9.789031 4.091131 5.632955 39 H 13.942813 12.180192 11.882119 5.839035 3.491949 40 H 12.479171 11.273908 10.588513 4.862951 3.493080 41 H 10.062334 8.801795 8.150164 2.480961 5.648328 42 H 3.934216 3.308022 2.069236 4.966934 12.171490 43 H 4.155969 2.792339 2.085204 5.149543 12.512115 11 12 13 14 15 11 C 0.000000 12 C 2.093198 0.000000 13 C 3.481023 2.536742 0.000000 14 C 4.054514 3.612662 1.517841 0.000000 15 C 4.645662 4.114315 2.695743 1.577389 0.000000 16 C 5.022762 5.027754 3.891037 2.589657 1.476470 17 C 5.728397 5.713281 4.984777 3.826579 2.448481 18 C 6.292977 5.846790 5.306320 4.376086 2.812365 19 C 5.791655 4.944970 4.520756 3.905640 2.442103 20 C 4.865379 3.896905 3.187941 2.689693 1.467321 21 C 5.470371 4.785878 2.599132 1.467167 1.586475 22 C 6.606373 6.171992 3.887750 2.619463 2.679732 23 C 8.505354 8.404691 6.089241 4.792604 4.887766 24 C 8.791709 8.375995 6.050798 4.834703 4.713015 25 C 10.189135 9.646980 7.336470 6.189841 5.937974 26 C 11.279906 10.865258 8.500238 7.333216 7.179241 27 C 12.569543 12.058021 9.711240 8.584661 8.344772 28 C 12.872754 12.166314 9.906952 8.852479 8.463073 29 C 11.938179 11.099432 8.935725 7.939739 7.447812 30 C 10.575027 9.796150 7.606992 6.570265 6.118715 31 C 14.267815 13.502762 11.269019 10.247557 9.817070 32 H 1.080241 3.137406 4.463141 4.870764 5.412273 33 H 3.151314 1.079551 2.875798 4.062007 4.425171 34 H 5.110763 5.455514 4.160089 2.758279 2.217625 35 H 7.344741 6.893901 6.352804 5.386288 3.812877 36 H 5.942269 4.881187 2.756778 2.175344 2.211880 37 H 9.280255 9.329173 7.031035 5.733447 5.866049 38 H 11.216789 10.978743 8.584446 7.387150 7.378648 39 H 13.423806 12.994129 10.615911 9.476092 9.294634 40 H 12.359279 11.379024 9.330775 8.420095 7.826537 41 H 9.895983 8.990349 6.913068 5.949652 5.389073 42 H 4.146585 2.666706 1.086070 2.177751 2.915625 43 H 3.904366 3.175885 1.092813 2.119590 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783811 2.389216 1.353625 0.000000 20 C 2.439553 2.727920 2.346315 1.338914 0.000000 21 C 2.639086 3.741348 4.074374 3.659005 2.644535 22 C 3.098128 4.146467 4.665062 4.599584 3.857573 23 C 4.748941 5.607922 6.339966 6.639592 6.124014 24 C 4.809374 5.543594 5.970734 6.148788 5.719914 25 C 6.040887 6.588659 6.823484 7.025020 6.759267 26 C 7.158579 7.707324 8.051432 8.348604 8.088099 27 C 8.344224 8.780463 8.990060 9.289380 9.131926 28 C 8.571365 8.888042 8.870640 9.091379 9.043055 29 C 7.672940 7.947755 7.781573 7.900330 7.884151 30 C 6.366446 6.747075 6.681402 6.777134 6.654605 31 C 9.926253 10.165897 10.062934 10.287547 10.314522 32 H 5.547601 6.175123 6.865803 6.523221 5.705534 33 H 5.512924 6.113398 6.001619 4.919237 3.920758 34 H 1.082050 2.112245 3.396711 3.865782 3.430144 35 H 3.310037 2.181116 1.088787 2.160813 3.326641 36 H 3.477879 4.395210 4.393307 3.715554 2.709081 37 H 5.579806 6.384144 7.203161 7.608142 7.135612 38 H 7.262603 7.902336 8.425889 8.776037 8.434405 39 H 9.230005 9.676556 9.956975 10.306555 10.140508 40 H 8.130026 8.300026 7.946888 7.990459 8.071983 41 H 5.773627 6.113649 5.893095 5.864527 5.763464 42 H 4.309143 5.251111 5.278710 4.281632 2.975026 43 H 4.676247 5.872690 6.294020 5.558899 4.224391 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889222 2.423809 0.000000 24 C 3.612481 2.217089 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475934 0.000000 26 C 6.093785 4.721073 3.028388 2.508344 1.400615 27 C 7.279656 5.973842 4.409632 3.779563 2.421903 28 C 7.451670 6.309443 5.209107 4.270227 2.794424 29 C 6.492885 5.521989 4.950446 3.765429 2.422063 30 C 5.133214 4.137153 3.768406 2.486316 1.400062 31 C 8.829854 7.727397 6.620193 5.705425 4.229637 32 H 6.295455 7.319372 9.048542 9.453896 10.879171 33 H 5.003015 6.456217 8.792542 8.603238 9.779528 34 H 2.953477 3.063027 4.299701 4.663276 5.987329 35 H 4.923410 5.325330 6.754600 6.300103 6.963746 36 H 1.085130 2.130257 4.480275 3.914137 4.953282 37 H 4.931802 3.482816 1.080097 2.211372 2.943408 38 H 6.288248 4.840320 2.737435 2.738097 2.162747 39 H 8.220325 6.865123 5.070724 4.653151 3.404464 40 H 6.953959 6.157769 5.889764 4.632822 3.404749 41 H 4.484960 3.744563 4.035311 2.679169 2.147681 42 H 2.758850 4.154234 6.485952 6.219248 7.373033 43 H 3.082910 4.120039 6.095600 6.159898 7.451880 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425930 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912835 13.227971 13.598340 12.712989 11.340648 33 H 11.050892 12.175512 12.169790 11.034510 9.786399 34 H 6.960508 8.219164 8.620524 7.867064 6.541884 35 H 8.145336 8.963150 8.751151 7.671397 6.704188 36 H 6.255157 7.325419 7.327918 6.258906 4.971230 37 H 2.922554 4.252529 5.282344 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872562 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392166 2.144481 1.083308 42 H 8.613486 9.736098 9.783928 8.717553 7.449445 43 H 8.518529 9.747319 10.032411 9.151094 7.833143 31 32 33 34 35 31 C 0.000000 32 H 15.005799 0.000000 33 H 13.458546 4.166982 0.000000 34 H 10.006924 5.504109 6.080873 0.000000 35 H 9.853003 7.879772 6.995939 4.191209 0.000000 36 H 8.646056 6.865154 4.864164 3.963007 5.178552 37 H 6.621962 9.745311 9.770890 5.004804 7.558257 38 H 4.582936 11.781744 11.257373 6.905139 8.589584 39 H 2.675689 14.045567 13.147793 9.024521 9.917388 40 H 2.676309 13.174799 11.220726 8.448172 7.758509 41 H 4.595883 10.705695 8.914613 6.104842 5.946151 42 H 11.092795 5.195700 2.573312 4.785287 6.272443 43 H 11.397398 4.810911 3.530610 4.753898 7.327033 36 37 38 39 40 36 H 0.000000 37 H 5.552209 0.000000 38 H 6.591483 2.279712 0.000000 39 H 8.314156 4.705901 2.453791 0.000000 40 H 6.590744 6.321167 4.956572 4.303199 0.000000 41 H 4.194842 4.776302 4.296273 4.955355 2.475329 42 H 2.491768 7.491323 8.824424 10.690205 8.997807 43 H 3.227696 6.971458 8.519163 10.597597 9.609837 41 42 43 41 H 0.000000 42 H 6.657789 0.000000 43 H 7.235677 1.775795 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258683 0.0643702 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796671095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455189305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000062 -0.000041 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2153 376. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000485 0.000000815 -0.000001036 2 9 -0.000000134 -0.000001650 -0.000000034 3 9 -0.000001247 0.000000409 -0.000000051 4 8 0.000001086 0.000000957 -0.000001371 5 1 0.000001369 0.000000000 -0.000000432 6 7 0.000003484 -0.000000611 0.000001222 7 7 0.000000591 0.000000910 0.000000281 8 7 0.000001016 0.000001198 0.000000388 9 7 -0.000000915 -0.000000192 -0.000000796 10 7 -0.000001101 -0.000002229 -0.000000354 11 6 -0.000002316 0.000002799 -0.000000496 12 6 -0.000002948 0.000005139 0.000000444 13 6 0.000000505 0.000000956 0.000000061 14 6 0.000001574 0.000002367 -0.000000348 15 6 -0.000001064 -0.000000373 0.000000602 16 6 0.000000039 -0.000000854 -0.000000066 17 6 -0.000000677 -0.000000637 -0.000000084 18 6 -0.000000868 -0.000001331 0.000000363 19 6 -0.000001697 -0.000000813 0.000000020 20 6 -0.000000389 0.000001639 -0.000000175 21 6 0.000000496 0.000000511 0.000000532 22 6 0.000001773 -0.000000447 0.000000422 23 6 0.000002742 -0.000001199 0.000000902 24 6 -0.000000469 -0.000000238 -0.000000344 25 6 0.000000095 -0.000000958 -0.000000028 26 6 0.000000502 -0.000000828 0.000000078 27 6 0.000000588 -0.000001346 -0.000000522 28 6 -0.000000651 -0.000001468 0.000000147 29 6 -0.000001030 -0.000001667 0.000000009 30 6 -0.000000489 -0.000000672 0.000000193 31 6 -0.000000380 -0.000001318 0.000000652 32 1 0.000001174 0.000001216 -0.000000347 33 1 -0.000000640 0.000002693 -0.000000100 34 1 0.000000458 -0.000000739 -0.000000011 35 1 -0.000001703 -0.000001078 0.000000168 36 1 -0.000000276 0.000001210 -0.000000081 37 1 0.000001882 -0.000001284 0.000000138 38 1 0.000001352 -0.000001524 -0.000000147 39 1 0.000000702 -0.000001843 0.000000104 40 1 -0.000001479 -0.000000873 0.000000187 41 1 -0.000000927 -0.000000543 -0.000000001 42 1 -0.000000294 0.000002063 -0.000000118 43 1 0.000000753 0.000001833 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005139 RMS 0.000001180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002961 RMS 0.000000501 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 DE= 2.96D-10 DEPred=-8.62D-11 R=-3.43D+00 Trust test=-3.43D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00217 0.00322 0.00629 0.00912 0.01100 Eigenvalues --- 0.01258 0.01428 0.01585 0.01636 0.01815 Eigenvalues --- 0.01873 0.01937 0.02037 0.02062 0.02102 Eigenvalues --- 0.02120 0.02153 0.02163 0.02191 0.02208 Eigenvalues --- 0.02212 0.02219 0.02235 0.02300 0.02439 Eigenvalues --- 0.02465 0.02548 0.02601 0.02666 0.02725 Eigenvalues --- 0.02958 0.03508 0.04841 0.05298 0.05616 Eigenvalues --- 0.05739 0.06090 0.06216 0.07080 0.07321 Eigenvalues --- 0.07541 0.08324 0.09117 0.10176 0.12395 Eigenvalues --- 0.13101 0.14762 0.15682 0.15868 0.15967 Eigenvalues --- 0.15999 0.16004 0.16013 0.16044 0.16093 Eigenvalues --- 0.16670 0.17802 0.18351 0.19549 0.21115 Eigenvalues --- 0.21970 0.22452 0.22852 0.23022 0.23867 Eigenvalues --- 0.24167 0.24324 0.24539 0.24963 0.25013 Eigenvalues --- 0.25191 0.25267 0.25996 0.27053 0.27687 Eigenvalues --- 0.28675 0.29908 0.30770 0.31189 0.32348 Eigenvalues --- 0.32410 0.33173 0.34401 0.34786 0.35012 Eigenvalues --- 0.35048 0.35228 0.35231 0.35350 0.35423 Eigenvalues --- 0.35444 0.35495 0.35611 0.35695 0.35781 Eigenvalues --- 0.35985 0.36067 0.36559 0.40435 0.41116 Eigenvalues --- 0.42361 0.42544 0.42993 0.45833 0.46529 Eigenvalues --- 0.46679 0.47823 0.48393 0.48483 0.49914 Eigenvalues --- 0.50607 0.51104 0.51743 0.52491 0.53389 Eigenvalues --- 0.54777 0.56901 0.57150 0.58130 0.61321 Eigenvalues --- 0.64765 0.66522 1.28501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.02575906D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16605421D-03 Quartic linear search produced a step of -0.85999. Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 0.00000 2.59876 R7 2.56064 0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05237 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98083 -0.00000 -0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 0.00000 2.79012 R24 2.77283 -0.00000 0.00000 -0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 -0.00000 -0.00001 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 0.00000 -0.00000 2.53018 R32 2.79175 0.00000 -0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58418 -0.00000 -0.00000 0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 -0.00000 0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 -0.00000 0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 -0.00000 0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 -0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 -0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 -0.00000 0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 0.00000 2.15899 A11 2.12390 0.00000 0.00000 -0.00000 0.00000 2.12391 A12 1.92611 -0.00000 -0.00000 0.00000 -0.00000 1.92611 A13 2.21296 0.00000 -0.00000 0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92417 -0.00000 -0.00001 -0.00000 -0.00001 1.92417 A16 1.89026 0.00000 -0.00000 0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 -0.00000 0.00000 -0.00000 1.97552 A22 2.00412 0.00000 -0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11399 0.00000 0.00000 -0.00000 0.00000 2.11400 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0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.484291D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727240 5.241074 7.313626 2 9 0 -1.081348 8.017145 3.886927 3 9 0 3.942466 9.708321 4.066165 4 8 0 3.113874 5.632723 4.849605 5 1 0 3.282121 5.418398 3.910311 6 7 0 5.206214 7.486964 0.927388 7 7 0 4.349386 6.049187 2.434131 8 7 0 4.957277 7.084206 3.061976 9 7 0 2.067207 7.504661 8.473896 10 7 0 -0.540641 9.411130 15.373787 11 6 0 4.522780 6.339712 1.157269 12 6 0 5.457073 7.928644 2.149174 13 6 0 4.960872 7.154011 4.513234 14 6 0 3.562665 6.916469 5.053999 15 6 0 2.450289 8.030520 4.955664 16 6 0 1.092436 7.559616 4.617362 17 6 0 0.153127 8.435556 4.211319 18 6 0 0.395700 9.854134 4.353594 19 6 0 1.685413 10.264651 4.333184 20 6 0 2.693486 9.394600 4.472783 21 6 0 3.119569 7.537851 6.307047 22 6 0 2.338289 6.871681 7.369272 23 6 0 1.066947 5.465418 8.879560 24 6 0 1.346025 6.720193 9.346126 25 6 0 0.942474 7.281827 10.650002 26 6 0 0.409315 6.470507 11.659569 27 6 0 0.024131 7.012989 12.874859 28 6 0 0.174505 8.386500 13.099232 29 6 0 0.712681 9.206922 12.101757 30 6 0 1.092255 8.653151 10.889187 31 6 0 -0.220908 8.953134 14.357172 32 1 0 4.143285 5.700755 0.373280 33 1 0 5.982897 8.833419 2.414358 34 1 0 0.856117 6.508074 4.713514 35 1 0 -0.443162 10.491880 4.627542 36 1 0 3.765478 8.310100 6.711943 37 1 0 0.508885 4.673428 9.356980 38 1 0 0.301194 5.402501 11.506957 39 1 0 -0.386380 6.377583 13.651146 40 1 0 0.829800 10.270159 12.277728 41 1 0 1.509392 9.282301 10.112191 42 1 0 5.360768 8.120024 4.807259 43 1 0 5.603805 6.363878 4.908922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228480 0.000000 3 F 5.950591 5.303859 0.000000 4 O 2.854390 4.920579 4.232121 0.000000 5 H 3.745885 5.078769 4.343247 0.978016 0.000000 6 N 7.611263 6.969462 4.047642 4.816626 4.108398 7 N 5.598051 5.956203 4.027206 2.744895 1.927708 8 N 5.648611 6.165705 2.987343 2.949671 2.510127 9 N 2.566248 5.587157 5.272647 4.211312 5.162830 10 N 9.354082 11.583761 12.167535 11.763939 12.726614 11 C 6.850020 6.455313 4.488426 4.014747 3.157102 12 C 6.914207 6.765986 3.022604 4.249019 3.759436 13 C 4.685926 6.135608 2.785952 2.416374 2.488790 14 C 3.358816 4.913288 2.985717 1.375207 1.905504 15 C 3.723411 3.689830 2.415123 2.490185 2.933921 16 C 3.612264 2.338420 3.611568 2.802331 3.143160 17 C 4.723013 1.343215 4.000012 4.126658 4.357115 18 C 5.640488 2.402910 3.561380 5.045275 5.310713 19 C 5.841328 3.592408 2.339891 4.874623 5.120007 20 C 5.124041 4.060786 1.350449 3.804003 4.058700 21 C 2.868269 4.871798 3.226400 2.398684 3.203569 22 C 1.742228 5.013255 4.640090 2.912949 3.868755 23 C 1.714196 6.004404 7.031331 4.523100 5.440831 24 C 2.542474 6.113680 6.599122 4.952432 5.915338 25 C 3.988977 7.097587 7.631170 6.409300 7.373585 26 C 4.704854 8.064002 8.979220 7.375102 8.331323 27 C 6.080097 9.111165 10.010558 8.709555 9.670592 28 C 6.765939 9.304845 9.876287 9.180388 10.144120 29 C 6.299483 8.492205 8.674886 8.434117 9.383748 30 C 4.982982 7.359395 7.469319 7.048864 7.997741 31 C 8.196719 10.547154 11.126941 10.608474 11.571624 32 H 7.363219 6.708813 5.453285 4.593670 3.651290 33 H 7.417438 7.262115 2.767178 4.940260 4.603741 34 H 3.020716 2.591199 4.492905 2.425330 2.778134 35 H 6.284636 2.660847 4.490306 6.026045 6.335012 36 H 3.733009 5.617674 2.997748 3.325844 4.055209 37 H 2.445793 6.605358 8.070462 5.293641 6.157273 38 H 4.432120 8.173900 9.336185 7.230802 8.160589 39 H 6.776666 9.925277 11.031981 9.501248 10.452837 40 H 7.123160 8.895735 8.799666 9.049852 9.978333 41 H 4.920462 6.860500 6.531139 6.602166 7.519019 42 H 5.269987 6.508338 2.254660 3.352163 3.524780 43 H 4.697983 6.961971 3.828262 2.595740 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173338 6.618573 6.149647 0.000000 10 N 15.666117 14.235510 13.682923 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805124 15.400689 12 C 1.323167 2.200120 1.340179 7.188397 14.596600 13 C 3.609618 2.432534 1.452941 4.917631 12.381957 14 C 4.478352 2.869637 2.437465 3.778632 11.382376 15 C 4.910966 3.726980 3.281243 3.577881 10.926529 16 C 5.526694 4.201859 4.193117 3.978197 11.036111 17 C 6.100633 5.144098 5.121230 4.764434 11.226476 18 C 6.362658 5.813226 5.490789 5.029000 11.068769 19 C 5.631255 5.336037 4.736697 4.990873 11.295076 20 C 4.745809 4.253222 3.528887 4.469116 11.370653 21 C 5.770390 4.327592 3.756787 2.409108 9.955506 22 C 7.078237 5.392275 5.045500 1.301669 8.877460 23 C 9.190061 7.256635 7.183274 2.307292 7.767108 24 C 9.293231 7.566116 7.257010 1.377055 6.865373 25 C 10.618417 8.979254 8.586958 2.459699 5.389593 26 C 11.799285 10.040437 9.745727 3.737191 4.831676 27 C 13.031527 11.342202 10.983336 4.876923 3.509229 28 C 13.201554 11.689185 11.194525 5.074810 2.595169 29 C 12.166208 10.800922 10.209807 4.230108 3.509801 30 C 10.840761 9.427487 8.869342 2.846611 4.832445 31 C 14.558928 13.095015 12.565347 6.476610 1.159956 32 H 2.151139 2.100235 3.131390 8.554774 16.146866 33 H 2.151106 3.228110 2.128626 7.335954 14.520231 34 H 5.849472 4.196320 4.458590 4.074358 11.136431 35 H 7.391624 6.893264 6.574799 5.479039 10.800894 36 H 6.017836 4.873639 4.030566 2.576302 9.735629 37 H 10.051811 8.035422 8.076330 3.350236 7.729767 38 H 11.846159 9.956015 9.789021 4.091129 5.632954 39 H 13.942807 12.180179 11.882109 5.839034 3.491947 40 H 12.479158 11.273886 10.588506 4.862951 3.493082 41 H 10.062323 8.801773 8.150158 2.480963 5.648329 42 H 3.934215 3.308020 2.069235 4.966935 12.171488 43 H 4.155961 2.792345 2.085205 5.149558 12.512129 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054500 3.612657 1.517840 0.000000 15 C 4.645627 4.114306 2.695745 1.577390 0.000000 16 C 5.022714 5.027741 3.891035 2.589656 1.476470 17 C 5.728320 5.713252 4.984770 3.826576 2.448481 18 C 6.292888 5.846749 5.306312 4.376083 2.812364 19 C 5.791565 4.944921 4.520745 3.905634 2.442102 20 C 4.865314 3.896870 3.187933 2.689687 1.467322 21 C 5.470352 4.785870 2.599133 1.467167 1.586472 22 C 6.606358 6.171986 3.887751 2.619464 2.679730 23 C 8.505348 8.404688 6.089236 4.792606 4.887775 24 C 8.791696 8.375989 6.050798 4.834705 4.713015 25 C 10.189119 9.646971 7.336469 6.189842 5.937974 26 C 11.279894 10.865249 8.500232 7.333215 7.179244 27 C 12.569529 12.058010 9.711234 8.584660 8.344774 28 C 12.872735 12.166303 9.906952 8.852479 8.463073 29 C 11.938155 11.099421 8.935729 7.939740 7.447808 30 C 10.575005 9.796141 7.606996 6.570267 6.118711 31 C 14.267795 13.502750 11.269019 10.247558 9.817069 32 H 1.080241 3.137408 4.463141 4.870751 5.412235 33 H 3.151315 1.079551 2.875800 4.062010 4.425178 34 H 5.110738 5.455516 4.160092 2.758282 2.217626 35 H 7.344649 6.893857 6.352797 5.386286 3.812876 36 H 5.942250 4.881175 2.756779 2.175344 2.211877 37 H 9.280253 9.329172 7.031028 5.733450 5.866063 38 H 11.216781 10.978733 8.584436 7.387148 7.378653 39 H 13.423794 12.994118 10.615902 9.476091 9.294638 40 H 12.359252 11.379014 9.330782 8.420098 7.826531 41 H 9.895957 8.990340 6.913079 5.949656 5.389064 42 H 4.146584 2.666705 1.086070 2.177752 2.915634 43 H 3.904369 3.175883 1.092813 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741354 4.074384 3.659013 2.644539 22 C 3.098130 4.146481 4.665081 4.599601 3.857581 23 C 4.748963 5.607964 6.340013 6.639630 6.124034 24 C 4.809382 5.543620 5.970769 6.148818 5.719928 25 C 6.040895 6.588687 6.823524 7.025055 6.759282 26 C 7.158596 7.707365 8.051483 8.348645 8.088118 27 C 8.344240 8.780505 8.990112 9.289423 9.131945 28 C 8.571374 8.888074 8.870685 9.091419 9.043072 29 C 7.672940 7.947774 7.781606 7.900363 7.884165 30 C 6.366445 6.747091 6.681431 6.777164 6.654618 31 C 9.926262 10.165929 10.062980 10.287588 10.314540 32 H 5.547546 6.175034 6.865701 6.523122 5.705465 33 H 5.512930 6.113393 6.001604 4.919216 3.920747 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310036 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395218 4.393319 3.715567 2.709086 37 H 5.579838 6.384198 7.203220 7.608187 7.135637 38 H 7.262626 7.902384 8.425946 8.776081 8.434425 39 H 9.230025 9.676604 9.957034 10.306603 10.140529 40 H 8.130021 8.300036 7.946912 7.990487 8.071995 41 H 5.773617 6.113651 5.893109 5.864548 5.763473 42 H 4.309150 5.251118 5.278717 4.281637 2.975032 43 H 4.676242 5.872682 6.294015 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028388 2.508343 1.400615 27 C 7.279655 5.973841 4.409632 3.779562 2.421903 28 C 7.451670 6.309443 5.209108 4.270227 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133216 4.137153 3.768406 2.486315 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295436 7.319357 9.048538 9.453882 10.879155 33 H 5.003015 6.456218 8.792544 8.603238 9.779526 34 H 2.953474 3.063020 4.299712 4.663271 5.987324 35 H 4.923421 5.325354 6.754659 6.300147 6.963796 36 H 1.085130 2.130258 4.480273 3.914138 4.953282 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288245 4.840318 2.737435 2.738097 2.162747 39 H 8.220322 6.865122 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889764 4.632822 3.404749 41 H 4.484964 3.744565 4.035311 2.679169 2.147681 42 H 2.758852 4.154233 6.485944 6.219245 7.373029 43 H 3.082920 4.120047 6.095595 6.159905 7.451888 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912824 13.227958 13.598320 12.712963 11.340623 33 H 11.050886 12.175505 12.169785 11.034508 9.786399 34 H 6.960512 8.219166 8.620519 7.867051 6.541869 35 H 8.145401 8.963219 8.751209 7.671439 6.704225 36 H 6.255152 7.325415 7.327918 6.258909 4.971234 37 H 2.922555 4.252529 5.282345 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613475 9.736087 9.783924 8.717555 7.449449 43 H 8.518529 9.747321 10.032421 9.151113 7.833162 31 32 33 34 35 31 C 0.000000 32 H 15.005778 0.000000 33 H 13.458541 4.166984 0.000000 34 H 10.006919 5.504078 6.080889 0.000000 35 H 9.853062 7.879665 6.995921 4.191208 0.000000 36 H 8.646056 6.865135 4.864159 3.963004 5.178566 37 H 6.621963 9.745313 9.770891 5.004824 7.558330 38 H 4.582937 11.781739 11.257366 6.905150 8.589656 39 H 2.675690 14.045558 13.147784 9.024528 9.917464 40 H 2.676309 13.174768 11.220726 8.448154 7.758540 41 H 4.595884 10.705665 8.914616 6.104819 5.946169 42 H 11.092791 5.195700 2.573315 4.785296 6.272449 43 H 11.397410 4.810914 3.530608 4.753895 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552207 0.000000 38 H 6.591475 2.279712 0.000000 39 H 8.314150 4.705902 2.453791 0.000000 40 H 6.590751 6.321167 4.956572 4.303199 0.000000 41 H 4.194852 4.776303 4.296273 4.955355 2.475330 42 H 2.491767 7.491312 8.824408 10.690190 8.997815 43 H 3.227711 6.971445 8.519154 10.597594 9.609863 41 42 43 41 H 0.000000 42 H 6.657800 0.000000 43 H 7.235705 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258694 0.0643702 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8813588951 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8472106595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000023 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000009 0.000007 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 16. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1327 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2638 629. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001662 -0.000000396 -0.000000050 2 9 -0.000000254 -0.000001654 -0.000000014 3 9 -0.000001135 0.000001231 0.000000056 4 8 0.000001103 0.000000572 0.000000195 5 1 0.000001171 0.000000746 -0.000000269 6 7 -0.000000517 0.000002108 0.000000128 7 7 0.000000930 0.000001602 -0.000000370 8 7 0.000000232 0.000001996 0.000000246 9 7 0.000000116 -0.000000206 -0.000000001 10 7 -0.000000889 -0.000002014 0.000000114 11 6 0.000000944 0.000001219 -0.000000331 12 6 0.000000178 0.000001943 0.000000082 13 6 0.000000140 0.000001699 0.000000010 14 6 0.000000176 0.000001243 0.000000032 15 6 -0.000000365 -0.000000053 -0.000000477 16 6 0.000000069 -0.000000432 0.000000135 17 6 -0.000000558 -0.000000969 0.000000206 18 6 -0.000001287 -0.000000977 0.000000074 19 6 -0.000001589 0.000000009 0.000000111 20 6 -0.000001008 0.000000459 0.000000416 21 6 0.000000134 0.000000396 0.000000206 22 6 -0.000000016 0.000000259 -0.000000216 23 6 0.000000938 -0.000000599 -0.000000257 24 6 0.000000725 -0.000000569 0.000000021 25 6 0.000000138 -0.000000922 0.000000015 26 6 0.000000585 -0.000001149 -0.000000065 27 6 0.000000407 -0.000001409 -0.000000076 28 6 -0.000000378 -0.000001443 0.000000145 29 6 -0.000000950 -0.000001202 0.000000156 30 6 -0.000000550 -0.000000794 0.000000060 31 6 -0.000000845 -0.000001658 0.000000003 32 1 0.000001028 0.000001428 -0.000000167 33 1 -0.000000687 0.000002370 0.000000042 34 1 0.000000605 -0.000000551 -0.000000133 35 1 -0.000001617 -0.000001302 0.000000126 36 1 -0.000000353 0.000000925 -0.000000001 37 1 0.000001639 -0.000001070 -0.000000124 38 1 0.000001249 -0.000001322 -0.000000129 39 1 0.000000711 -0.000001782 -0.000000023 40 1 -0.000001441 -0.000001029 0.000000166 41 1 -0.000000903 -0.000000547 0.000000057 42 1 -0.000000269 0.000001838 -0.000000011 43 1 0.000000728 0.000002006 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000094 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 124 125 DE= -2.86D-10 DEPred=-2.48D-10 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00222 0.00323 0.00625 0.00906 0.01092 Eigenvalues --- 0.01255 0.01451 0.01593 0.01628 0.01816 Eigenvalues --- 0.01874 0.01932 0.02033 0.02062 0.02102 Eigenvalues --- 0.02121 0.02153 0.02163 0.02184 0.02203 Eigenvalues --- 0.02212 0.02219 0.02235 0.02299 0.02427 Eigenvalues --- 0.02463 0.02548 0.02600 0.02677 0.02731 Eigenvalues --- 0.03034 0.03525 0.04745 0.05299 0.05624 Eigenvalues --- 0.05727 0.06046 0.06172 0.07048 0.07481 Eigenvalues --- 0.07586 0.08316 0.09119 0.10183 0.12394 Eigenvalues --- 0.13123 0.14758 0.15672 0.15868 0.15967 Eigenvalues --- 0.15999 0.16004 0.16012 0.16043 0.16094 Eigenvalues --- 0.16662 0.17804 0.18318 0.19558 0.21082 Eigenvalues --- 0.21970 0.22456 0.22851 0.23023 0.23869 Eigenvalues --- 0.24167 0.24317 0.24540 0.24963 0.25014 Eigenvalues --- 0.25199 0.25299 0.25997 0.27072 0.27683 Eigenvalues --- 0.28693 0.29899 0.30765 0.31158 0.32259 Eigenvalues --- 0.32408 0.33171 0.34399 0.34783 0.35011 Eigenvalues --- 0.35053 0.35227 0.35245 0.35354 0.35424 Eigenvalues --- 0.35448 0.35494 0.35613 0.35737 0.35781 Eigenvalues --- 0.35984 0.36066 0.36517 0.40491 0.41268 Eigenvalues --- 0.42360 0.42541 0.42998 0.45837 0.46519 Eigenvalues --- 0.46672 0.47823 0.48395 0.48504 0.49916 Eigenvalues --- 0.50588 0.51108 0.51788 0.52491 0.53529 Eigenvalues --- 0.54781 0.56898 0.57315 0.58145 0.61296 Eigenvalues --- 0.64758 0.66834 1.28493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.34037384D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21564214D-03 Quartic linear search produced a step of -0.08690. 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 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 -0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 -0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 -0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 -0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 -0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61921 R46 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 -0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 -0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 -0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 -0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 -0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90539 -0.00000 -0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 -0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 -0.00000 0.00000 -0.00000 1.87528 A20 1.90546 0.00000 -0.00000 0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 -0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.132382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727209 5.241088 7.313615 2 9 0 -1.081358 8.017133 3.886887 3 9 0 3.942449 9.708328 4.066155 4 8 0 3.113868 5.632729 4.849609 5 1 0 3.282124 5.418397 3.910317 6 7 0 5.206253 7.486952 0.927403 7 7 0 4.349411 6.049181 2.434142 8 7 0 4.957287 7.084208 3.061990 9 7 0 2.067184 7.504671 8.473890 10 7 0 -0.540580 9.411110 15.373821 11 6 0 4.522823 6.339697 1.157281 12 6 0 5.457093 7.928642 2.149190 13 6 0 4.960865 7.154020 4.513248 14 6 0 3.562652 6.916479 5.053999 15 6 0 2.450273 8.030522 4.955647 16 6 0 1.092424 7.559612 4.617335 17 6 0 0.153113 8.435548 4.211289 18 6 0 0.395681 9.854127 4.353566 19 6 0 1.685391 10.264650 4.333162 20 6 0 2.693467 9.394603 4.472768 21 6 0 3.119543 7.537864 6.307041 22 6 0 2.338259 6.871694 7.369263 23 6 0 1.066921 5.465429 8.879552 24 6 0 1.346005 6.720201 9.346121 25 6 0 0.942467 7.281830 10.650004 26 6 0 0.409306 6.470509 11.659568 27 6 0 0.024139 7.012985 12.874866 28 6 0 0.174531 8.386492 13.099249 29 6 0 0.712711 9.206916 12.101777 30 6 0 1.092268 8.653150 10.889200 31 6 0 -0.220862 8.953120 14.357198 32 1 0 4.143344 5.700732 0.373290 33 1 0 5.982908 8.833421 2.414374 34 1 0 0.856108 6.508069 4.713485 35 1 0 -0.443186 10.491870 4.627509 36 1 0 3.765444 8.310119 6.711937 37 1 0 0.508861 4.673438 9.356972 38 1 0 0.301170 5.402505 11.506947 39 1 0 -0.386374 6.377578 13.651151 40 1 0 0.829845 10.270149 12.277757 41 1 0 1.509408 9.282302 10.112206 42 1 0 5.360757 8.120035 4.807272 43 1 0 5.603794 6.363890 4.908946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228474 0.000000 3 F 5.950590 5.303858 0.000000 4 O 2.854388 4.920583 4.232122 0.000000 5 H 3.745882 5.078774 4.343250 0.978017 0.000000 6 N 7.611265 6.969482 4.047651 4.816629 4.108402 7 N 5.598054 5.956219 4.027212 2.744900 1.927714 8 N 5.648611 6.165715 2.987348 2.949672 2.510131 9 N 2.566248 5.587175 5.272651 4.211309 5.162829 10 N 9.354083 11.583836 12.167547 11.763936 12.726615 11 C 6.850025 6.455337 4.488436 4.014753 3.157109 12 C 6.914208 6.766000 3.022613 4.249021 3.759440 13 C 4.685925 6.135613 2.785956 2.416374 2.488792 14 C 3.358817 4.913289 2.985716 1.375208 1.905505 15 C 3.723409 3.689830 2.415123 2.490183 2.933919 16 C 3.612261 2.338420 3.611568 2.802332 3.143160 17 C 4.723006 1.343215 4.000012 4.126660 4.357120 18 C 5.640478 2.402910 3.561380 5.045275 5.310717 19 C 5.841321 3.592408 2.339892 4.874624 5.120011 20 C 5.124037 4.060786 1.350449 3.804004 4.058704 21 C 2.868269 4.871798 3.226400 2.398683 3.203569 22 C 1.742228 5.013258 4.640090 2.912947 3.868754 23 C 1.714196 6.004415 7.031333 4.523098 5.440829 24 C 2.542474 6.113703 6.599126 4.952430 5.915337 25 C 3.988977 7.097626 7.631176 6.409298 7.373584 26 C 4.704854 8.064037 8.979225 7.375098 8.331321 27 C 6.080097 9.111212 10.010565 8.709551 9.670589 28 C 6.765940 9.304907 9.876297 9.180385 10.144121 29 C 6.299484 8.492272 8.674897 8.434116 9.383750 30 C 4.982984 7.359453 7.469329 7.048863 7.997743 31 C 8.196720 10.547224 11.126952 10.608471 11.571624 32 H 7.363225 6.708843 5.453296 4.593677 3.651297 33 H 7.417439 7.262126 2.767186 4.940262 4.603745 34 H 3.020718 2.591199 4.492905 2.425331 2.778131 35 H 6.284624 2.660848 4.490306 6.026045 6.335015 36 H 3.733011 5.617671 2.997746 3.325844 4.055210 37 H 2.445793 6.605371 8.070464 5.293640 6.157272 38 H 4.432119 8.173921 9.336188 7.230797 8.160584 39 H 6.776666 9.925321 11.031988 9.501244 10.452834 40 H 7.123161 8.895812 8.799679 9.049851 9.978337 41 H 4.920463 6.860562 6.531150 6.602166 7.519022 42 H 5.269987 6.508344 2.254668 3.352163 3.524782 43 H 4.697981 6.961974 3.828268 2.595737 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173342 6.618577 6.149646 0.000000 10 N 15.666124 14.235514 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805132 15.400702 12 C 1.323167 2.200120 1.340179 7.188398 14.596598 13 C 3.609618 2.432535 1.452941 4.917624 12.381938 14 C 4.478354 2.869641 2.437466 3.778631 11.382373 15 C 4.910972 3.726986 3.281245 3.577891 10.926553 16 C 5.526705 4.201868 4.193122 3.978214 11.036155 17 C 6.100653 5.144114 5.121240 4.764449 11.226534 18 C 6.362681 5.813242 5.490799 5.029010 11.068824 19 C 5.631276 5.336052 4.736707 4.990880 11.295115 20 C 4.745823 4.253233 3.528895 4.469122 11.370677 21 C 5.770394 4.327597 3.756788 2.409107 9.955504 22 C 7.078240 5.392279 5.045499 1.301669 8.877460 23 C 9.190065 7.256639 7.183273 2.307291 7.767109 24 C 9.293236 7.566120 7.257008 1.377054 6.865374 25 C 10.618423 8.979258 8.586954 2.459699 5.389593 26 C 11.799289 10.040439 9.745722 3.737191 4.831676 27 C 13.031531 11.342204 10.983330 4.876923 3.509229 28 C 13.201561 11.689189 11.194519 5.074810 2.595169 29 C 12.166217 10.800928 10.209802 4.230107 3.509801 30 C 10.840769 9.427493 8.869338 2.846610 4.832445 31 C 14.558936 13.095018 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131392 8.554785 16.146887 33 H 2.151106 3.228110 2.128627 7.335953 14.520223 34 H 5.849477 4.196325 4.458592 4.074379 11.136478 35 H 7.391649 6.893281 6.574809 5.479048 10.800960 36 H 6.017838 4.873642 4.030566 2.576297 9.735617 37 H 10.051815 8.035425 8.076330 3.350236 7.729769 38 H 11.846160 9.956015 9.789017 4.091130 5.632954 39 H 13.942810 12.180180 11.882103 5.839034 3.491947 40 H 12.479169 11.273893 10.588501 4.862950 3.493083 41 H 10.062333 8.801781 8.150155 2.480960 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171467 43 H 4.155958 2.792342 2.085204 5.149545 12.512094 11 12 13 14 15 11 C 0.000000 12 C 2.093201 0.000000 13 C 3.481023 2.536741 0.000000 14 C 4.054505 3.612658 1.517839 0.000000 15 C 4.645636 4.114310 2.695745 1.577387 0.000000 16 C 5.022728 5.027749 3.891037 2.589656 1.476470 17 C 5.728343 5.713266 4.984774 3.826576 2.448481 18 C 6.292913 5.846765 5.306315 4.376081 2.812363 19 C 5.791588 4.944937 4.520749 3.905632 2.442102 20 C 4.865331 3.896881 3.187937 2.689686 1.467322 21 C 5.470358 4.785872 2.599133 1.467167 1.586474 22 C 6.606364 6.171987 3.887748 2.619464 2.679733 23 C 8.505355 8.404689 6.089232 4.792606 4.887779 24 C 8.791704 8.375989 6.050791 4.834704 4.713025 25 C 10.189129 9.646971 7.336458 6.189840 5.937989 26 C 11.279900 10.865247 8.500221 7.333214 7.179257 27 C 12.569537 12.058007 9.711220 8.584658 8.344790 28 C 12.872747 12.166301 9.906936 8.852477 8.463094 29 C 11.938169 11.099421 8.935713 7.939738 7.447832 30 C 10.575018 9.796141 7.606983 6.570266 6.118732 31 C 14.267807 13.502747 11.269001 10.247556 9.817092 32 H 1.080242 3.137409 4.463142 4.870757 5.412246 33 H 3.151316 1.079551 2.875801 4.062010 4.425181 34 H 5.110746 5.455520 4.160093 2.758283 2.217626 35 H 7.344676 6.893874 6.352799 5.386284 3.812875 36 H 5.942255 4.881175 2.756779 2.175343 2.211878 37 H 9.280260 9.329173 7.031023 5.733450 5.866068 38 H 11.216785 10.978731 8.584427 7.387146 7.378662 39 H 13.423801 12.994115 10.615889 9.476088 9.294653 40 H 12.359268 11.379014 9.330765 8.420096 7.826558 41 H 9.895972 8.990341 6.913065 5.949654 5.389089 42 H 4.146585 2.666705 1.086070 2.177752 2.915638 43 H 3.904366 3.175882 1.092814 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412431 1.446183 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439556 2.727922 2.346315 1.338913 0.000000 21 C 2.639089 3.741353 4.074379 3.659010 2.644537 22 C 3.098135 4.146481 4.665077 4.599597 3.857580 23 C 4.748972 5.607971 6.340014 6.639630 6.124035 24 C 4.809400 5.543637 5.970780 6.148826 5.719935 25 C 6.040922 6.588718 6.823549 7.025072 6.759294 26 C 7.158619 7.707391 8.051504 8.348660 8.088128 27 C 8.344270 8.780540 8.990143 9.289445 9.131958 28 C 8.571413 8.888122 8.870729 9.091450 9.043092 29 C 7.672982 7.947828 7.781656 7.900398 7.884187 30 C 6.366483 6.747137 6.681473 6.777194 6.654636 31 C 9.926304 10.165983 10.063031 10.287624 10.314561 32 H 5.547564 6.175062 6.865731 6.523148 5.705483 33 H 5.512936 6.113405 6.001618 4.919229 3.920757 34 H 1.082050 2.112245 3.396710 3.865780 3.430148 35 H 3.310037 2.181117 1.088788 2.160812 3.326640 36 H 3.477880 4.395214 4.393310 3.715559 2.709081 37 H 5.579848 6.384206 7.203223 7.608189 7.135640 38 H 7.262640 7.902399 8.425956 8.776088 8.434430 39 H 9.230053 9.676636 9.957063 10.306622 10.140542 40 H 8.130069 8.300099 7.946973 7.990531 8.072021 41 H 5.773659 6.113702 5.893158 5.864583 5.763495 42 H 4.309155 5.251124 5.278722 4.281643 2.975038 43 H 4.676243 5.872684 6.294017 5.558897 4.224391 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295444 7.319365 9.048548 9.453894 10.879169 33 H 5.003017 6.456219 8.792544 8.603237 9.779523 34 H 2.953479 3.063030 4.299727 4.663295 5.987355 35 H 4.923415 5.325347 6.754658 6.300158 6.963823 36 H 1.085130 2.130258 4.480272 3.914134 4.953276 37 H 4.931802 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737433 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953959 6.157769 5.889765 4.632822 3.404749 41 H 4.484961 3.744564 4.035312 2.679168 2.147681 42 H 2.758853 4.154232 6.485940 6.219238 7.373017 43 H 3.082919 4.120041 6.095585 6.159890 7.451867 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425928 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912836 13.227972 13.598338 12.712984 11.340643 33 H 11.050883 12.175500 12.169780 11.034503 9.786395 34 H 6.960540 8.219200 8.620561 7.867096 6.541911 35 H 8.145424 8.963254 8.751261 7.671498 6.704273 36 H 6.255148 7.325408 7.327908 6.258897 4.971223 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736073 9.783906 8.717537 7.449433 43 H 8.518508 9.747295 10.032392 9.151083 7.833136 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458534 4.166985 0.000000 34 H 10.006965 5.504089 6.080892 0.000000 35 H 9.853122 7.879698 6.995935 4.191209 0.000000 36 H 8.646045 6.865141 4.864159 3.963008 5.178556 37 H 6.621966 9.745324 9.770891 5.004840 7.558331 38 H 4.582937 11.781747 11.257363 6.905169 8.589667 39 H 2.675690 14.045570 13.147779 9.024559 9.917497 40 H 2.676308 13.174793 11.220720 8.448204 7.758612 41 H 4.595884 10.705687 8.914612 6.104863 5.946224 42 H 11.092772 5.195702 2.573315 4.785299 6.272453 43 H 11.397377 4.810911 3.530609 4.753895 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279708 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590736 6.321170 4.956572 4.303198 0.000000 41 H 4.194837 4.776306 4.296273 4.955355 2.475330 42 H 2.491768 7.491308 8.824400 10.690176 8.997794 43 H 3.227711 6.971435 8.519137 10.597568 9.609829 41 42 43 41 H 0.000000 42 H 6.657783 0.000000 43 H 7.235678 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799207836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457725853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000020 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2471. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1947 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2471. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2928 1785. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001312 -0.000000339 -0.000000016 2 9 -0.000000193 -0.000001639 0.000000141 3 9 -0.000001316 0.000001070 0.000000191 4 8 0.000001132 0.000000687 -0.000000359 5 1 0.000001211 0.000000982 0.000000173 6 7 0.000000003 0.000002456 -0.000000438 7 7 0.000000942 0.000001356 0.000000150 8 7 0.000000153 0.000001517 -0.000000507 9 7 0.000000054 0.000000004 0.000000126 10 7 -0.000001048 -0.000001863 0.000000130 11 6 0.000000682 0.000001715 0.000000463 12 6 -0.000000165 0.000001843 0.000000062 13 6 0.000000244 0.000001837 -0.000000227 14 6 0.000000289 0.000000075 -0.000000088 15 6 0.000000196 0.000000796 0.000000145 16 6 -0.000000204 -0.000000450 0.000000013 17 6 -0.000000549 -0.000001118 -0.000000013 18 6 -0.000001179 -0.000000550 0.000000104 19 6 -0.000001384 -0.000000311 0.000000376 20 6 -0.000001150 0.000000359 -0.000000328 21 6 -0.000000053 0.000000810 -0.000000201 22 6 0.000000476 -0.000000085 0.000000027 23 6 0.000001261 -0.000000710 -0.000000100 24 6 0.000000461 -0.000000731 -0.000000007 25 6 0.000000267 -0.000000790 -0.000000039 26 6 0.000000724 -0.000001339 -0.000000112 27 6 0.000000287 -0.000001669 0.000000132 28 6 -0.000000404 -0.000001502 -0.000000087 29 6 -0.000000834 -0.000000822 -0.000000034 30 6 -0.000000565 -0.000000921 0.000000021 31 6 -0.000000774 -0.000001780 0.000000221 32 1 0.000000967 0.000001511 -0.000000056 33 1 -0.000000686 0.000002337 0.000000082 34 1 0.000000627 -0.000000741 -0.000000075 35 1 -0.000001669 -0.000001383 0.000000124 36 1 -0.000000429 0.000000831 0.000000103 37 1 0.000001613 -0.000000984 -0.000000227 38 1 0.000001248 -0.000001214 -0.000000062 39 1 0.000000723 -0.000001766 -0.000000087 40 1 -0.000001547 -0.000001028 0.000000116 41 1 -0.000001004 -0.000000519 0.000000125 42 1 -0.000000338 0.000001951 0.000000005 43 1 0.000000622 0.000002116 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002456 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000673 RMS 0.000000141 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 124 126 DE= -3.32D-11 DEPred=-2.13D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00215 0.00332 0.00666 0.00902 0.01110 Eigenvalues --- 0.01261 0.01433 0.01591 0.01618 0.01815 Eigenvalues --- 0.01874 0.01942 0.02041 0.02064 0.02102 Eigenvalues --- 0.02120 0.02153 0.02163 0.02189 0.02208 Eigenvalues --- 0.02212 0.02220 0.02242 0.02305 0.02434 Eigenvalues --- 0.02462 0.02547 0.02604 0.02645 0.02709 Eigenvalues --- 0.03055 0.03503 0.04749 0.05281 0.05391 Eigenvalues --- 0.05745 0.06153 0.06254 0.07064 0.07522 Eigenvalues --- 0.07648 0.08333 0.09117 0.10190 0.12417 Eigenvalues --- 0.13083 0.14758 0.15694 0.15868 0.15967 Eigenvalues --- 0.15999 0.16004 0.16013 0.16043 0.16093 Eigenvalues --- 0.16660 0.17801 0.18385 0.19622 0.21217 Eigenvalues --- 0.21969 0.22456 0.22855 0.23026 0.23868 Eigenvalues --- 0.24164 0.24307 0.24541 0.24959 0.25017 Eigenvalues --- 0.25135 0.25281 0.25995 0.27035 0.27707 Eigenvalues --- 0.28640 0.29907 0.30776 0.31202 0.32400 Eigenvalues --- 0.32476 0.33198 0.34402 0.34788 0.35011 Eigenvalues --- 0.35045 0.35230 0.35231 0.35352 0.35423 Eigenvalues --- 0.35444 0.35495 0.35613 0.35691 0.35782 Eigenvalues --- 0.35985 0.36067 0.36598 0.40462 0.41088 Eigenvalues --- 0.42372 0.42541 0.43026 0.45834 0.46551 Eigenvalues --- 0.46692 0.47826 0.48394 0.48488 0.49923 Eigenvalues --- 0.50615 0.51161 0.51707 0.52491 0.53309 Eigenvalues --- 0.54778 0.56907 0.57012 0.58128 0.61311 Eigenvalues --- 0.64784 0.66545 1.28502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.36301639D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14638335D-03 Quartic linear search produced a step of -0.19614. Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00001 -0.00001 2.98082 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 -0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 0.00001 0.00001 2.99801 R26 2.54549 0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 -0.00000 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2.09528 -0.00000 -0.00000 0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 -0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 0.00000 2.00029 A10 2.15899 -0.00000 -0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 -0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 -0.00000 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D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.061184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727195 5.241100 7.313601 2 9 0 -1.081371 8.017147 3.886926 3 9 0 3.942434 9.708329 4.066111 4 8 0 3.113876 5.632730 4.849612 5 1 0 3.282142 5.418391 3.910324 6 7 0 5.206254 7.486935 0.927400 7 7 0 4.349433 6.049162 2.434149 8 7 0 4.957296 7.084201 3.061990 9 7 0 2.067191 7.504674 8.473887 10 7 0 -0.540590 9.411106 15.373815 11 6 0 4.522839 6.339672 1.157286 12 6 0 5.457092 7.928634 2.149183 13 6 0 4.960870 7.154025 4.513247 14 6 0 3.562655 6.916484 5.053994 15 6 0 2.450277 8.030518 4.955630 16 6 0 1.092424 7.559611 4.617327 17 6 0 0.153104 8.435555 4.211317 18 6 0 0.395675 9.854132 4.353617 19 6 0 1.685386 10.264652 4.333193 20 6 0 2.693465 9.394604 4.472760 21 6 0 3.119542 7.537871 6.307035 22 6 0 2.338257 6.871702 7.369255 23 6 0 1.066911 5.465439 8.879539 24 6 0 1.346007 6.720206 9.346115 25 6 0 0.942471 7.281832 10.650000 26 6 0 0.409308 6.470509 11.659561 27 6 0 0.024139 7.012983 12.874859 28 6 0 0.174530 8.386490 13.099245 29 6 0 0.712710 9.206915 12.101775 30 6 0 1.092271 8.653152 10.889198 31 6 0 -0.220869 8.953116 14.357193 32 1 0 4.143365 5.700699 0.373300 33 1 0 5.982895 8.833422 2.414361 34 1 0 0.856113 6.508065 4.713455 35 1 0 -0.443184 10.491871 4.627592 36 1 0 3.765433 8.310135 6.711929 37 1 0 0.508843 4.673451 9.356956 38 1 0 0.301174 5.402505 11.506939 39 1 0 -0.386375 6.377574 13.651143 40 1 0 0.829843 10.270149 12.277756 41 1 0 1.509411 9.282304 10.112205 42 1 0 5.360757 8.120045 4.807264 43 1 0 5.603801 6.363901 4.908954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228439 0.000000 3 F 5.950597 5.303850 0.000000 4 O 2.854382 4.920601 4.232126 0.000000 5 H 3.745875 5.078811 4.343250 0.978016 0.000000 6 N 7.611254 6.969516 4.047634 4.816624 4.108396 7 N 5.598048 5.956270 4.027213 2.744900 1.927713 8 N 5.648608 6.165745 2.987348 2.949671 2.510127 9 N 2.566248 5.587154 5.272677 4.211305 5.162827 10 N 9.354082 11.583790 12.167581 11.763932 12.726613 11 C 6.850014 6.455387 4.488427 4.014750 3.157104 12 C 6.914201 6.766024 3.022600 4.249018 3.759434 13 C 4.685927 6.135628 2.785966 2.416375 2.488789 14 C 3.358816 4.913297 2.985723 1.375209 1.905505 15 C 3.723402 3.689830 2.415124 2.490178 2.933917 16 C 3.612246 2.338420 3.611563 2.802338 3.143173 17 C 4.722973 1.343215 4.000007 4.126672 4.357149 18 C 5.640435 2.402911 3.561378 5.045281 5.310743 19 C 5.841289 3.592406 2.339892 4.874626 5.120029 20 C 5.124027 4.060785 1.350448 3.804006 4.058712 21 C 2.868268 4.871786 3.226418 2.398682 3.203569 22 C 1.742228 5.013234 4.640107 2.912943 3.868751 23 C 1.714196 6.004375 7.031347 4.523092 5.440823 24 C 2.542474 6.113671 6.599148 4.952424 5.915333 25 C 3.988977 7.097591 7.631202 6.409293 7.373581 26 C 4.704853 8.063999 8.979250 7.375091 8.331314 27 C 6.080096 9.111172 10.010593 8.709545 9.670584 28 C 6.765939 9.304866 9.876329 9.180381 10.144118 29 C 6.299483 8.492233 8.674931 8.434113 9.383750 30 C 4.982983 7.359418 7.469360 7.048860 7.997742 31 C 8.196719 10.547179 11.126985 10.608467 11.571622 32 H 7.363212 6.708902 5.453286 4.593674 3.651294 33 H 7.417433 7.262136 2.767169 4.940258 4.603740 34 H 3.020719 2.591202 4.492896 2.425333 2.778133 35 H 6.284567 2.660851 4.490306 6.026045 6.335040 36 H 3.733015 5.617651 2.997771 3.325845 4.055212 37 H 2.445793 6.605324 8.070476 5.293634 6.157265 38 H 4.432118 8.173884 9.336209 7.230788 8.160574 39 H 6.776665 9.925279 11.032015 9.501237 10.452827 40 H 7.123160 8.895774 8.799715 9.049850 9.978338 41 H 4.920463 6.860531 6.531183 6.602165 7.519024 42 H 5.269993 6.508350 2.254682 3.352164 3.524780 43 H 4.697988 6.961989 3.828279 2.595739 2.698399 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173341 6.618578 6.149645 0.000000 10 N 15.666128 14.235517 13.682919 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805132 15.400705 12 C 1.323168 2.200120 1.340179 7.188397 14.596602 13 C 3.609618 2.432535 1.452941 4.917621 12.381939 14 C 4.478349 2.869643 2.437464 3.778631 11.382375 15 C 4.910960 3.726986 3.281239 3.577905 10.926568 16 C 5.526702 4.201884 4.193128 3.978222 11.036159 17 C 6.100681 5.144159 5.121266 4.764428 11.226499 18 C 6.362724 5.813291 5.490829 5.028971 11.068768 19 C 5.631310 5.336091 4.736731 4.990852 11.295081 20 C 4.745828 4.253251 3.528904 4.469125 11.370681 21 C 5.770393 4.327600 3.756790 2.409107 9.955505 22 C 7.078235 5.392278 5.045498 1.301669 8.877461 23 C 9.190056 7.256634 7.183270 2.307292 7.767108 24 C 9.293231 7.566118 7.257006 1.377054 6.865374 25 C 10.618421 8.979257 8.586953 2.459699 5.389593 26 C 11.799284 10.040435 9.745719 3.737190 4.831677 27 C 13.031529 11.342202 10.983329 4.876923 3.509229 28 C 13.201563 11.689191 11.194521 5.074810 2.595169 29 C 12.166221 10.800932 10.209806 4.230108 3.509801 30 C 10.840772 9.427497 8.869341 2.846611 4.832445 31 C 14.558938 13.095021 12.565343 6.476611 1.159956 32 H 2.151139 2.100236 3.131392 8.554785 16.146889 33 H 2.151105 3.228110 2.128627 7.335951 14.520228 34 H 5.849455 4.196320 4.458583 4.074407 11.136504 35 H 7.391699 6.893332 6.574839 5.478989 10.800873 36 H 6.017841 4.873649 4.030572 2.576294 9.735617 37 H 10.051804 8.035419 8.076326 3.350236 7.729766 38 H 11.846151 9.956007 9.789011 4.091128 5.632954 39 H 13.942805 12.180176 11.882100 5.839034 3.491947 40 H 12.479176 11.273901 10.588507 4.862952 3.493082 41 H 10.062338 8.801788 8.150160 2.480963 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171472 43 H 4.155962 2.792339 2.085205 5.149536 12.512087 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612653 1.517840 0.000000 15 C 4.645631 4.114299 2.695740 1.577381 0.000000 16 C 5.022736 5.027746 3.891042 2.589659 1.476471 17 C 5.728386 5.713286 4.984786 3.826581 2.448481 18 C 6.292967 5.846795 5.306322 4.376079 2.812362 19 C 5.791631 4.944962 4.520754 3.905628 2.442099 20 C 4.865345 3.896884 3.187939 2.689685 1.467322 21 C 5.470359 4.785871 2.599134 1.467168 1.586477 22 C 6.606361 6.171984 3.887748 2.619463 2.679737 23 C 8.505346 8.404684 6.089232 4.792605 4.887780 24 C 8.791700 8.375986 6.050789 4.834704 4.713034 25 C 10.189127 9.646970 7.336456 6.189840 5.938001 26 C 11.279895 10.865244 8.500218 7.333213 7.179267 27 C 12.569533 12.058007 9.711218 8.584657 8.344802 28 C 12.872748 12.166304 9.906936 8.852478 8.463109 29 C 11.938174 11.099425 8.935713 7.939740 7.447848 30 C 10.575022 9.796144 7.606982 6.570267 6.118748 31 C 14.267809 13.502751 11.269002 10.247557 9.817107 32 H 1.080242 3.137409 4.463142 4.870755 5.412241 33 H 3.151316 1.079551 2.875802 4.062004 4.425166 34 H 5.110730 5.455502 4.160093 2.758286 2.217627 35 H 7.344737 6.893907 6.352802 5.386275 3.812871 36 H 5.942259 4.881179 2.756784 2.175346 2.211879 37 H 9.280250 9.329167 7.031024 5.733449 5.866066 38 H 11.216775 10.978725 8.584422 7.387143 7.378668 39 H 13.423795 12.994113 10.615886 9.476087 9.294664 40 H 12.359277 11.379021 9.330767 8.420099 7.826576 41 H 9.895979 8.990346 6.913065 5.949657 5.389107 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904367 3.175886 1.092814 2.119590 3.567142 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439556 2.727922 2.346316 1.338913 0.000000 21 C 2.639089 3.741339 4.074353 3.658988 2.644534 22 C 3.098133 4.146457 4.665039 4.599568 3.857576 23 C 4.748964 5.607935 6.339965 6.639595 6.124028 24 C 4.809402 5.543609 5.970734 6.148794 5.719934 25 C 6.040926 6.588689 6.823499 7.025040 6.759296 26 C 7.158621 7.707360 8.051454 8.348627 8.088128 27 C 8.344272 8.780508 8.990091 9.289411 9.131960 28 C 8.571418 8.888090 8.870675 9.091416 9.043095 29 C 7.672989 7.947798 7.781603 7.900365 7.884192 30 C 6.366490 6.747109 6.681423 6.777161 6.654641 31 C 9.926308 10.165949 10.062976 10.287590 10.314566 32 H 5.547573 6.175111 6.865793 6.523196 5.705499 33 H 5.512927 6.113412 6.001632 4.919240 3.920750 34 H 1.082050 2.112246 3.396712 3.865778 3.430146 35 H 3.310037 2.181119 1.088788 2.160812 3.326640 36 H 3.477877 4.395192 4.393271 3.715525 2.709072 37 H 5.579836 6.384167 7.203170 7.608152 7.135631 38 H 7.262640 7.902368 8.425908 8.776055 8.434428 39 H 9.230054 9.676603 9.957010 10.306589 10.140543 40 H 8.130077 8.300070 7.946921 7.990499 8.072028 41 H 5.773668 6.113676 5.893109 5.864551 5.763501 42 H 4.309156 5.251128 5.278720 4.281640 2.975036 43 H 4.676248 5.872695 6.294020 5.558898 4.224391 21 22 23 24 25 21 C 0.000000 22 C 1.477328 0.000000 23 C 3.889222 2.423810 0.000000 24 C 3.612480 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721073 3.028387 2.508343 1.400615 27 C 7.279653 5.973842 4.409631 3.779562 2.421903 28 C 7.451669 6.309444 5.209107 4.270228 2.794424 29 C 6.492885 5.521990 4.950445 3.765428 2.422063 30 C 5.133215 4.137154 3.768406 2.486315 1.400062 31 C 8.829853 7.727398 6.620193 5.705426 4.229637 32 H 6.295445 7.319362 9.048538 9.453890 10.879167 33 H 5.003015 6.456215 8.792539 8.603234 9.779522 34 H 2.953490 3.063047 4.299740 4.663319 5.987382 35 H 4.923379 5.325294 6.754588 6.300089 6.963748 36 H 1.085130 2.130258 4.480273 3.914132 4.953274 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288242 4.840318 2.737434 2.738096 2.162747 39 H 8.220321 6.865122 5.070723 4.653150 3.404464 40 H 6.953961 6.157771 5.889764 4.632822 3.404749 41 H 4.484963 3.744565 4.035311 2.679169 2.147681 42 H 2.758856 4.154234 6.485944 6.219239 7.373019 43 H 3.082918 4.120039 6.095585 6.159884 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425928 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912829 13.227967 13.598339 12.712989 11.340647 33 H 11.050881 12.175500 12.169783 11.034507 9.786397 34 H 6.960563 8.219224 8.620587 7.867124 6.541939 35 H 8.145348 8.963173 8.751177 7.671416 6.704194 36 H 6.255147 7.325407 7.327907 6.258895 4.971220 37 H 2.922554 4.252528 5.282344 5.303574 4.304204 38 H 1.084259 2.131101 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736076 9.783910 8.717541 7.449436 43 H 8.518499 9.747286 10.032384 9.151075 7.833128 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458538 4.166984 0.000000 34 H 10.006990 5.504072 6.080873 0.000000 35 H 9.853036 7.879770 6.995952 4.191212 0.000000 36 H 8.646044 6.865145 4.864161 3.963016 5.178504 37 H 6.621963 9.745310 9.770887 5.004848 7.558257 38 H 4.582937 11.781735 11.257359 6.905190 8.589594 39 H 2.675690 14.045563 13.147778 9.024582 9.917416 40 H 2.676308 13.174801 11.220726 8.448232 7.758529 41 H 4.595884 10.705695 8.914615 6.104892 5.946147 42 H 11.092777 5.195702 2.573315 4.785300 6.272446 43 H 11.397370 4.810912 3.530615 4.753898 7.327028 36 37 38 39 40 36 H 0.000000 37 H 5.552208 0.000000 38 H 6.591473 2.279710 0.000000 39 H 8.314144 4.705900 2.453792 0.000000 40 H 6.590734 6.321167 4.956572 4.303198 0.000000 41 H 4.194833 4.776303 4.296273 4.955355 2.475330 42 H 2.491775 7.491313 8.824401 10.690179 8.997799 43 H 3.227715 6.971437 8.519128 10.597560 9.609823 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235671 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258682 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8805427807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8463945618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000016 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2650 636. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001265 -0.000000313 -0.000000029 2 9 -0.000000336 -0.000001684 0.000000085 3 9 -0.000001049 0.000001160 0.000000380 4 8 0.000001323 0.000000765 -0.000000369 5 1 0.000001056 0.000000851 -0.000000045 6 7 0.000000400 0.000001994 0.000000159 7 7 0.000000287 0.000001161 0.000000124 8 7 0.000000819 0.000001585 -0.000000380 9 7 -0.000000241 0.000000091 -0.000000400 10 7 -0.000001048 -0.000001816 0.000000328 11 6 0.000000745 0.000002059 0.000000027 12 6 -0.000000542 0.000002270 -0.000000521 13 6 0.000000091 0.000001951 -0.000000071 14 6 0.000000396 -0.000000195 0.000000155 15 6 -0.000000390 0.000001276 0.000001194 16 6 -0.000000104 -0.000000518 -0.000000018 17 6 -0.000000138 -0.000001184 -0.000000253 18 6 -0.000001325 -0.000000522 0.000000043 19 6 -0.000001595 -0.000000268 0.000000099 20 6 -0.000001169 -0.000000001 -0.000000326 21 6 -0.000000001 0.000000930 -0.000000860 22 6 0.000000701 -0.000000065 0.000000325 23 6 0.000001292 -0.000000889 -0.000000088 24 6 0.000000430 -0.000000623 0.000000052 25 6 0.000000199 -0.000000824 -0.000000079 26 6 0.000000639 -0.000001396 0.000000036 27 6 0.000000258 -0.000001479 0.000000153 28 6 -0.000000471 -0.000001307 0.000000095 29 6 -0.000000878 -0.000000963 0.000000192 30 6 -0.000000631 -0.000000739 0.000000081 31 6 -0.000000511 -0.000002073 -0.000000371 32 1 0.000001060 0.000001441 0.000000083 33 1 -0.000000661 0.000002227 0.000000126 34 1 0.000000599 -0.000000528 0.000000087 35 1 -0.000001653 -0.000001415 0.000000027 36 1 -0.000000281 0.000000569 0.000000170 37 1 0.000001650 -0.000001027 -0.000000170 38 1 0.000001215 -0.000001196 -0.000000065 39 1 0.000000737 -0.000001773 -0.000000132 40 1 -0.000001457 -0.000001091 0.000000104 41 1 -0.000000957 -0.000000529 0.000000113 42 1 -0.000000402 0.000001959 -0.000000012 43 1 0.000000680 0.000002126 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002270 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 0.000000419 RMS 0.000000133 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 124 127 DE= 6.41D-11 DEPred=-3.06D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00256 0.00314 0.00648 0.00909 0.01098 Eigenvalues --- 0.01269 0.01425 0.01592 0.01605 0.01817 Eigenvalues --- 0.01874 0.01935 0.02029 0.02063 0.02102 Eigenvalues --- 0.02123 0.02153 0.02163 0.02192 0.02208 Eigenvalues --- 0.02212 0.02221 0.02239 0.02305 0.02395 Eigenvalues --- 0.02458 0.02544 0.02605 0.02672 0.02702 Eigenvalues --- 0.03188 0.03476 0.04508 0.05304 0.05327 Eigenvalues --- 0.05738 0.06116 0.06163 0.06976 0.07473 Eigenvalues --- 0.07642 0.08324 0.09119 0.10192 0.12403 Eigenvalues --- 0.13079 0.14839 0.15730 0.15868 0.15969 Eigenvalues --- 0.16000 0.16005 0.16013 0.16053 0.16093 Eigenvalues --- 0.16668 0.17801 0.18332 0.19707 0.21193 Eigenvalues --- 0.21971 0.22460 0.22864 0.23039 0.23870 Eigenvalues --- 0.24184 0.24315 0.24540 0.24969 0.25013 Eigenvalues --- 0.25199 0.25299 0.25994 0.27025 0.27706 Eigenvalues --- 0.28661 0.29943 0.30786 0.31206 0.32409 Eigenvalues --- 0.32717 0.33208 0.34404 0.34790 0.35014 Eigenvalues --- 0.35039 0.35222 0.35233 0.35351 0.35424 Eigenvalues --- 0.35445 0.35502 0.35612 0.35687 0.35782 Eigenvalues --- 0.35988 0.36069 0.36719 0.40284 0.41018 Eigenvalues --- 0.42375 0.42549 0.43048 0.45832 0.46549 Eigenvalues --- 0.46689 0.47845 0.48421 0.48484 0.49924 Eigenvalues --- 0.50637 0.51165 0.51742 0.52499 0.53454 Eigenvalues --- 0.54774 0.56905 0.57232 0.58140 0.61359 Eigenvalues --- 0.64757 0.66430 1.28560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.17391907D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55941198D-03 Quartic linear search produced a step of -0.94135. Iteration 1 RMS(Cart)= 0.00006474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00001 2.59876 R7 2.56064 0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98082 -0.00000 0.00001 0.00001 0.00002 2.98084 R22 2.77255 -0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77283 R25 2.99801 0.00000 -0.00001 -0.00001 -0.00001 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 -0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 -0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 -0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 0.00000 2.15899 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12390 A12 1.92611 0.00000 -0.00000 0.00000 0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 -0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 -0.00000 0.00000 -0.00000 1.87528 A20 1.90546 0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00001 0.00001 2.00837 A24 2.11400 -0.00000 -0.00000 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2.11061 A43 2.11019 0.00000 0.00000 0.00000 0.00001 2.11020 A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 0.00000 -0.00000 0.00000 -0.00000 2.02675 A46 2.12869 0.00000 -0.00000 -0.00001 -0.00001 2.12869 A47 1.92617 -0.00000 0.00000 0.00000 0.00001 1.92618 A48 1.94702 -0.00000 -0.00000 -0.00000 -0.00000 1.94702 A49 1.99236 -0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 0.00000 -0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09559 A52 1.93173 -0.00000 0.00000 0.00000 0.00000 1.93173 A53 2.10231 0.00000 -0.00000 0.00000 0.00000 2.10231 A54 2.24908 0.00000 0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 -0.00000 -0.00000 0.00000 0.00000 1.99708 A56 2.07828 0.00000 -0.00000 0.00000 0.00000 2.07828 A57 2.20778 -0.00000 0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 0.00000 -0.00000 0.00000 -0.00000 2.08793 A60 2.07710 -0.00000 -0.00000 0.00000 0.00000 2.07711 A61 2.10747 -0.00000 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-0.00000 3.13399 D94 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 0.00000 0.00000 -0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 D102 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 -0.00000 0.00000 -0.00000 -3.14141 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.195654D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727282 5.241056 7.313641 2 9 0 -1.081336 8.017181 3.886970 3 9 0 3.942496 9.708315 4.066184 4 8 0 3.113871 5.632719 4.849599 5 1 0 3.282111 5.418397 3.910303 6 7 0 5.206166 7.486969 0.927372 7 7 0 4.349362 6.049182 2.434119 8 7 0 4.957265 7.084196 3.061961 9 7 0 2.067224 7.504653 8.473899 10 7 0 -0.540709 9.411144 15.373753 11 6 0 4.522733 6.339716 1.157257 12 6 0 5.457046 7.928640 2.149157 13 6 0 4.960878 7.153994 4.513220 14 6 0 3.562675 6.916458 5.053999 15 6 0 2.450308 8.030524 4.955683 16 6 0 1.092448 7.559633 4.617392 17 6 0 0.153145 8.435581 4.211352 18 6 0 0.395732 9.854157 4.353621 19 6 0 1.685449 10.264664 4.333206 20 6 0 2.693514 9.394602 4.472803 21 6 0 3.119597 7.537838 6.307054 22 6 0 2.338316 6.871669 7.369280 23 6 0 1.066983 5.465403 8.879572 24 6 0 1.346046 6.720184 9.346130 25 6 0 0.942479 7.281823 10.649999 26 6 0 0.409347 6.470500 11.659577 27 6 0 0.024144 7.012986 12.874860 28 6 0 0.174472 8.386505 13.099213 29 6 0 0.712622 9.206931 12.101726 30 6 0 1.092215 8.653155 10.889165 31 6 0 -0.220960 8.953143 14.357145 32 1 0 4.143225 5.700765 0.373270 33 1 0 5.982875 8.833412 2.414339 34 1 0 0.856119 6.508094 4.713548 35 1 0 -0.443125 10.491912 4.627566 36 1 0 3.765519 8.310076 6.711951 37 1 0 0.508922 4.673413 9.356992 38 1 0 0.301263 5.402487 11.506981 39 1 0 -0.386346 6.377577 13.651156 40 1 0 0.829705 10.270174 12.277682 41 1 0 1.509330 9.282308 10.112160 42 1 0 5.360782 8.120004 4.807244 43 1 0 5.603811 6.363856 4.908897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228507 0.000000 3 F 5.950593 5.303862 0.000000 4 O 2.854388 4.920577 4.232120 0.000000 5 H 3.745884 5.078769 4.343248 0.978016 0.000000 6 N 7.611254 6.969435 4.047639 4.816618 4.108388 7 N 5.598045 5.956197 4.027211 2.744891 1.927702 8 N 5.648605 6.165696 2.987343 2.949668 2.510122 9 N 2.566249 5.587131 5.272638 4.211313 5.162830 10 N 9.354081 11.583679 12.167521 11.763939 12.726613 11 C 6.850012 6.455294 4.488428 4.014739 3.157093 12 C 6.914199 6.765964 3.022597 4.249013 3.759428 13 C 4.685919 6.135604 2.785946 2.416375 2.488787 14 C 3.358812 4.913287 2.985718 1.375205 1.905503 15 C 3.723421 3.689830 2.415122 2.490189 2.933926 16 C 3.612281 2.338420 3.611570 2.802333 3.143165 17 C 4.723039 1.343215 4.000014 4.126657 4.357116 18 C 5.640518 2.402910 3.561380 5.045276 5.310713 19 C 5.841351 3.592410 2.339891 4.874625 5.120008 20 C 5.124052 4.060786 1.350449 3.804004 4.058701 21 C 2.868269 4.871799 3.226396 2.398684 3.203569 22 C 1.742228 5.013253 4.640086 2.912949 3.868755 23 C 1.714195 6.004409 7.031328 4.523099 5.440830 24 C 2.542474 6.113659 6.599115 4.952431 5.915337 25 C 3.988977 7.097546 7.631159 6.409300 7.373584 26 C 4.704854 8.063981 8.979210 7.375102 8.331323 27 C 6.080096 9.111129 10.010547 8.709555 9.670591 28 C 6.765938 9.304777 9.876274 9.180388 10.144119 29 C 6.299481 8.492115 8.674872 8.434118 9.383745 30 C 4.982981 7.359316 7.469306 7.048864 7.997738 31 C 8.196718 10.547077 11.126928 10.608475 11.571622 32 H 7.363210 6.708793 5.453289 4.593661 3.651281 33 H 7.417429 7.262090 2.767163 4.940255 4.603734 34 H 3.020727 2.591198 4.492908 2.425332 2.778143 35 H 6.284676 2.660844 4.490306 6.026050 6.335014 36 H 3.733005 5.617678 2.997744 3.325844 4.055209 37 H 2.445793 6.605366 8.070460 5.293639 6.157272 38 H 4.432120 8.173908 9.336176 7.230802 8.160589 39 H 6.776666 9.925253 11.031971 9.501249 10.452838 40 H 7.123158 8.895624 8.799651 9.049852 9.978330 41 H 4.920460 6.860400 6.531125 6.602166 7.519015 42 H 5.269980 6.508331 2.254648 3.352162 3.524777 43 H 4.697973 6.961969 3.828255 2.595743 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354616 0.000000 9 N 8.173330 6.618571 6.149649 0.000000 10 N 15.666108 14.235509 13.682932 7.618662 0.000000 11 C 1.355034 1.320926 2.090685 7.805117 15.400678 12 C 1.323167 2.200121 1.340179 7.188394 14.596603 13 C 3.609618 2.432534 1.452941 4.917639 12.381978 14 C 4.478347 2.869636 2.437464 3.778632 11.382379 15 C 4.910956 3.726984 3.281242 3.577867 10.926504 16 C 5.526681 4.201861 4.193115 3.978172 11.036059 17 C 6.100608 5.144094 5.121222 4.764412 11.226413 18 C 6.362627 5.813219 5.490778 5.028990 11.068717 19 C 5.631229 5.336034 4.736689 4.990866 11.295041 20 C 4.745794 4.253222 3.528884 4.469107 11.370629 21 C 5.770384 4.327591 3.756786 2.409109 9.955509 22 C 7.078229 5.392272 5.045498 1.301669 8.877461 23 C 9.190051 7.256629 7.183271 2.307292 7.767106 24 C 9.293222 7.566112 7.257010 1.377055 6.865373 25 C 10.618408 8.979251 8.586960 2.459699 5.389592 26 C 11.799276 10.040434 9.745727 3.737189 4.831676 27 C 13.031518 11.342200 10.983339 4.876922 3.509229 28 C 13.201546 11.689183 11.194531 5.074811 2.595169 29 C 12.166199 10.800921 10.209817 4.230110 3.509801 30 C 10.840752 9.427486 8.869350 2.846614 4.832445 31 C 14.558920 13.095013 12.565355 6.476611 1.159956 32 H 2.151139 2.100235 3.131390 8.554763 16.146846 33 H 2.151106 3.228110 2.128626 7.335951 14.520239 34 H 5.849464 4.196325 4.458591 4.074328 11.136373 35 H 7.391589 6.893257 6.574789 5.479036 10.800839 36 H 6.017833 4.873639 4.030566 2.576310 9.735645 37 H 10.051800 8.035415 8.076326 3.350236 7.729763 38 H 11.846149 9.956010 9.789017 4.091126 5.632954 39 H 13.942798 12.180176 11.882110 5.839033 3.491947 40 H 12.479150 11.273886 10.588519 4.862955 3.493082 41 H 10.062314 8.801772 8.150169 2.480968 5.648330 42 H 3.934214 3.308020 2.069235 4.966945 12.171515 43 H 4.155965 2.792344 2.085206 5.149573 12.512166 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054496 3.612653 1.517840 0.000000 15 C 4.645623 4.114297 2.695744 1.577393 0.000000 16 C 5.022707 5.027729 3.891034 2.589656 1.476470 17 C 5.728303 5.713231 4.984766 3.826576 2.448481 18 C 6.292867 5.846723 5.306308 4.376086 2.812365 19 C 5.791550 4.944899 4.520742 3.905638 2.442103 20 C 4.865307 3.896855 3.187930 2.689690 1.467321 21 C 5.470347 4.785864 2.599133 1.467167 1.586471 22 C 6.606351 6.171981 3.887752 2.619463 2.679727 23 C 8.505338 8.404682 6.089235 4.792603 4.887774 24 C 8.791686 8.375985 6.050804 4.834704 4.713005 25 C 10.189109 9.646969 7.336480 6.189842 5.937958 26 C 11.279884 10.865244 8.500237 7.333214 7.179234 27 C 12.569519 12.058007 9.711243 8.584660 8.344760 28 C 12.872724 12.166304 9.906969 8.852481 8.463051 29 C 11.938144 11.099425 8.935752 7.939744 7.447780 30 C 10.574993 9.796143 7.607017 6.570271 6.118684 31 C 14.267784 13.502752 11.269039 10.247561 9.817045 32 H 1.080241 3.137408 4.463140 4.870746 5.412232 33 H 3.151315 1.079551 2.875800 4.062005 4.425165 34 H 5.110735 5.455509 4.160092 2.758280 2.217626 35 H 7.344625 6.893829 6.352796 5.386293 3.812879 36 H 5.942248 4.881172 2.756778 2.175344 2.211877 37 H 9.280243 9.329165 7.031026 5.733446 5.866063 38 H 11.216773 10.978725 8.584432 7.387143 7.378650 39 H 13.423785 12.994114 10.615908 9.476089 9.294627 40 H 12.359240 11.379020 9.330812 8.420104 7.826497 41 H 9.895945 8.990344 6.913106 5.949661 5.389031 42 H 4.146583 2.666704 1.086070 2.177752 2.915630 43 H 3.904371 3.175886 1.092813 2.119590 3.567149 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338914 0.000000 21 C 2.639084 3.741357 4.074392 3.659021 2.644541 22 C 3.098124 4.146481 4.665090 4.599608 3.857582 23 C 4.748960 5.607970 6.340029 6.639642 6.124036 24 C 4.809361 5.543604 5.970765 6.148817 5.719922 25 C 6.040863 6.588656 6.823505 7.025043 6.759269 26 C 7.158576 7.707350 8.051480 8.348643 8.088110 27 C 8.344212 8.780477 8.990097 9.289413 9.131933 28 C 8.571329 8.888021 8.870644 9.091391 9.043052 29 C 7.672882 7.947704 7.781546 7.900323 7.884138 30 C 6.366390 6.747027 6.681379 6.777129 6.654593 31 C 9.926213 10.165871 10.062933 10.287557 10.314517 32 H 5.547540 6.175017 6.865679 6.523107 5.705459 33 H 5.512915 6.113369 6.001574 4.919187 3.920727 34 H 1.082050 2.112245 3.396710 3.865782 3.430147 35 H 3.310037 2.181116 1.088788 2.160813 3.326641 36 H 3.477880 4.395223 4.393332 3.715579 2.709091 37 H 5.579837 6.384207 7.203239 7.608202 7.135642 38 H 7.262622 7.902391 8.425962 8.776091 8.434424 39 H 9.230005 9.676586 9.957029 10.306598 10.140520 40 H 8.129952 8.299948 7.946833 7.990434 8.071961 41 H 5.773549 6.113568 5.893037 5.864499 5.763441 42 H 4.309145 5.251111 5.278710 4.281630 2.975025 43 H 4.676243 5.872680 6.294014 5.558892 4.224385 21 22 23 24 25 21 C 0.000000 22 C 1.477331 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612483 2.217090 1.367490 0.000000 25 C 4.864830 3.588831 2.539546 1.475933 0.000000 26 C 6.093782 4.721071 3.028388 2.508343 1.400615 27 C 7.279655 5.973841 4.409632 3.779562 2.421903 28 C 7.451672 6.309444 5.209106 4.270227 2.794424 29 C 6.492891 5.521991 4.950443 3.765428 2.422063 30 C 5.133221 4.137155 3.768403 2.486315 1.400062 31 C 8.829857 7.727398 6.620191 5.705425 4.229637 32 H 6.295430 7.319349 9.048526 9.453869 10.879140 33 H 5.003009 6.456213 8.792537 8.603235 9.779526 34 H 2.953467 3.063007 4.299700 4.663243 5.987284 35 H 4.923436 5.325371 6.754685 6.300152 6.963783 36 H 1.085130 2.130259 4.480273 3.914143 4.953291 37 H 4.931803 3.482817 1.080097 2.211372 2.943406 38 H 6.288241 4.840315 2.737437 2.738096 2.162747 39 H 8.220321 6.865120 5.070724 4.653150 3.404464 40 H 6.953968 6.157772 5.889761 4.632822 3.404749 41 H 4.484971 3.744568 4.035308 2.679169 2.147681 42 H 2.758851 4.154235 6.485944 6.219252 7.373042 43 H 3.082920 4.120050 6.095596 6.159917 7.451908 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788464 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435214 2.454159 3.720390 32 H 11.912811 13.227943 13.598302 12.712943 11.340604 33 H 11.050882 12.175505 12.169790 11.034517 9.786405 34 H 6.960485 8.219131 8.620467 7.866988 6.541810 35 H 8.145407 8.963210 8.751169 7.671376 6.704172 36 H 6.255153 7.325420 7.327931 6.258931 4.971255 37 H 2.922556 4.252529 5.282341 5.303570 4.304199 38 H 1.084259 2.131101 3.384618 3.872562 3.402079 39 H 2.146660 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613481 9.736099 9.783945 8.717585 7.449475 43 H 8.518540 9.747339 10.032452 9.151153 7.833198 31 32 33 34 35 31 C 0.000000 32 H 15.005759 0.000000 33 H 13.458548 4.166984 0.000000 34 H 10.006864 5.504076 6.080879 0.000000 35 H 9.853013 7.879640 6.995889 4.191209 0.000000 36 H 8.646071 6.865132 4.864156 3.962999 5.178585 37 H 6.621959 9.745300 9.770885 5.004816 7.558360 38 H 4.582937 11.781729 11.257357 6.905140 8.589686 39 H 2.675689 14.045545 13.147781 9.024500 9.917467 40 H 2.676309 13.174746 11.220739 8.448081 7.758450 41 H 4.595884 10.705644 8.914626 6.104749 5.946090 42 H 11.092816 5.195699 2.573314 4.785292 6.272445 43 H 11.397445 4.810916 3.530611 4.753898 7.327034 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591468 2.279720 0.000000 39 H 8.314151 4.705903 2.453792 0.000000 40 H 6.590778 6.321161 4.956572 4.303199 0.000000 41 H 4.194883 4.776297 4.296273 4.955355 2.475330 42 H 2.491767 7.491311 8.824404 10.690197 8.997852 43 H 3.227707 6.971445 8.519152 10.597606 9.609912 41 42 43 41 H 0.000000 42 H 6.657835 0.000000 43 H 7.235750 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258708 0.0643704 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8825305583 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8483822940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000024 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000001 -0.000000 Ang= -0.00 deg. B after Tr= 0.000039 -0.000005 0.000004 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1867 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1879 5. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001744 -0.000000331 -0.000000010 2 9 -0.000000258 -0.000001655 -0.000000023 3 9 -0.000001100 0.000001366 -0.000000019 4 8 0.000000858 0.000000481 0.000000542 5 1 0.000001186 0.000000590 -0.000000598 6 7 -0.000000594 0.000001935 0.000000247 7 7 0.000000825 0.000001854 -0.000000497 8 7 0.000000300 0.000002007 0.000000511 9 7 0.000000148 -0.000000401 -0.000000055 10 7 -0.000000859 -0.000002126 -0.000000058 11 6 0.000001120 0.000001162 -0.000000673 12 6 0.000000199 0.000001901 0.000000101 13 6 0.000000189 0.000001486 0.000000189 14 6 0.000000385 0.000002343 0.000000059 15 6 -0.000000754 -0.000000845 -0.000000563 16 6 0.000000336 -0.000000460 0.000000056 17 6 -0.000000572 -0.000000716 0.000000109 18 6 -0.000001366 -0.000001254 0.000000112 19 6 -0.000001571 -0.000000078 0.000000028 20 6 -0.000000974 0.000000769 0.000000567 21 6 0.000000065 0.000000177 0.000000527 22 6 -0.000000006 0.000000463 -0.000000318 23 6 0.000000790 -0.000000550 -0.000000234 24 6 0.000000736 -0.000000503 -0.000000033 25 6 0.000000128 -0.000001025 0.000000041 26 6 0.000000585 -0.000001049 0.000000015 27 6 0.000000449 -0.000001500 -0.000000309 28 6 -0.000000374 -0.000001413 0.000000115 29 6 -0.000000910 -0.000001352 0.000000104 30 6 -0.000000592 -0.000000691 0.000000102 31 6 -0.000000868 -0.000001441 0.000000264 32 1 0.000001051 0.000001429 -0.000000218 33 1 -0.000000720 0.000002364 -0.000000045 34 1 0.000000577 -0.000000540 -0.000000066 35 1 -0.000001591 -0.000001275 0.000000230 36 1 -0.000000347 0.000001011 -0.000000101 37 1 0.000001638 -0.000001142 -0.000000070 38 1 0.000001238 -0.000001374 -0.000000141 39 1 0.000000691 -0.000001805 0.000000030 40 1 -0.000001428 -0.000000985 0.000000192 41 1 -0.000000866 -0.000000545 0.000000064 42 1 -0.000000200 0.000001776 0.000000022 43 1 0.000000712 0.000001940 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 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 0.000001126 RMS 0.000000185 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 106 124 128 DE= 3.73D-11 DEPred=-1.20D-10 R=-3.12D-01 Trust test=-3.12D-01 RLast= 2.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00206 0.00356 0.00596 0.00886 0.01101 Eigenvalues --- 0.01285 0.01499 0.01585 0.01626 0.01817 Eigenvalues --- 0.01874 0.01935 0.02035 0.02065 0.02102 Eigenvalues --- 0.02121 0.02153 0.02163 0.02183 0.02205 Eigenvalues --- 0.02212 0.02221 0.02239 0.02292 0.02427 Eigenvalues --- 0.02461 0.02550 0.02601 0.02679 0.02740 Eigenvalues --- 0.03127 0.03559 0.04605 0.05296 0.05669 Eigenvalues --- 0.05741 0.06066 0.06185 0.07024 0.07389 Eigenvalues --- 0.07703 0.08338 0.09134 0.10208 0.12509 Eigenvalues --- 0.13124 0.14793 0.15709 0.15870 0.15968 Eigenvalues --- 0.15999 0.16004 0.16013 0.16045 0.16093 Eigenvalues --- 0.16683 0.17806 0.18336 0.19667 0.21175 Eigenvalues --- 0.21973 0.22483 0.22862 0.23041 0.23878 Eigenvalues --- 0.24170 0.24316 0.24542 0.24967 0.25012 Eigenvalues --- 0.25217 0.25321 0.26005 0.27084 0.27709 Eigenvalues --- 0.28714 0.29926 0.30775 0.31204 0.32410 Eigenvalues --- 0.32495 0.33195 0.34402 0.34796 0.35013 Eigenvalues --- 0.35066 0.35228 0.35243 0.35354 0.35424 Eigenvalues --- 0.35447 0.35499 0.35613 0.35780 0.35783 Eigenvalues --- 0.35984 0.36068 0.36616 0.40555 0.41653 Eigenvalues --- 0.42384 0.42544 0.43062 0.45861 0.46561 Eigenvalues --- 0.46692 0.47828 0.48423 0.48576 0.49946 Eigenvalues --- 0.50587 0.51158 0.51832 0.52492 0.53600 Eigenvalues --- 0.54832 0.56908 0.57440 0.58138 0.61320 Eigenvalues --- 0.64766 0.67397 1.28517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.96091042D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73373 0.26627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.02181 D91 0.00899 -0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 -0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00001 0.00001 3.13399 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D95 -0.00701 0.00000 -0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-6.739271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727217 5.241086 7.313620 2 9 0 -1.081355 8.017122 3.886877 3 9 0 3.942448 9.708327 4.066155 4 8 0 3.113871 5.632729 4.849612 5 1 0 3.282121 5.418401 3.910319 6 7 0 5.206252 7.486955 0.927405 7 7 0 4.349399 6.049191 2.434143 8 7 0 4.957286 7.084211 3.061991 9 7 0 2.067182 7.504672 8.473891 10 7 0 -0.540580 9.411111 15.373823 11 6 0 4.522811 6.339707 1.157282 12 6 0 5.457098 7.928641 2.149191 13 6 0 4.960865 7.154023 4.513249 14 6 0 3.562653 6.916479 5.054001 15 6 0 2.450272 8.030522 4.955649 16 6 0 1.092425 7.559608 4.617336 17 6 0 0.153114 8.435541 4.211280 18 6 0 0.395679 9.854121 4.353550 19 6 0 1.685389 10.264646 4.333150 20 6 0 2.693466 9.394601 4.472764 21 6 0 3.119543 7.537866 6.307042 22 6 0 2.338260 6.871695 7.369265 23 6 0 1.066929 5.465427 8.879557 24 6 0 1.346007 6.720201 9.346124 25 6 0 0.942468 7.281830 10.650006 26 6 0 0.409294 6.470511 11.659565 27 6 0 0.024127 7.012987 12.874863 28 6 0 0.174532 8.386492 13.099251 29 6 0 0.712722 9.206914 12.101783 30 6 0 1.092279 8.653148 10.889206 31 6 0 -0.220862 8.953120 14.357200 32 1 0 4.143325 5.700747 0.373292 33 1 0 5.982923 8.833415 2.414377 34 1 0 0.856110 6.508066 4.713490 35 1 0 -0.443190 10.491865 4.627485 36 1 0 3.765443 8.310122 6.711939 37 1 0 0.508874 4.673433 9.356978 38 1 0 0.301149 5.402509 11.506942 39 1 0 -0.386395 6.377581 13.651145 40 1 0 0.829865 10.270146 12.277766 41 1 0 1.509428 9.282298 10.112216 42 1 0 5.360755 8.120039 4.807272 43 1 0 5.603796 6.363894 4.908947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228482 0.000000 3 F 5.950590 5.303858 0.000000 4 O 2.854388 4.920580 4.232121 0.000000 5 H 3.745881 5.078763 4.343246 0.978016 0.000000 6 N 7.611266 6.969474 4.047647 4.816630 4.108403 7 N 5.598050 5.956196 4.027201 2.744897 1.927711 8 N 5.648611 6.165707 2.987344 2.949672 2.510131 9 N 2.566248 5.587181 5.272651 4.211309 5.162828 10 N 9.354084 11.583849 12.167548 11.763936 12.726614 11 C 6.850022 6.455315 4.488425 4.014751 3.157107 12 C 6.914209 6.766000 3.022614 4.249023 3.759442 13 C 4.685924 6.135610 2.785953 2.416374 2.488793 14 C 3.358816 4.913288 2.985716 1.375207 1.905504 15 C 3.723411 3.689830 2.415123 2.490184 2.933916 16 C 3.612265 2.338420 3.611568 2.802331 3.143154 17 C 4.723014 1.343215 4.000012 4.126658 4.357109 18 C 5.640488 2.402910 3.561380 5.045275 5.310708 19 C 5.841328 3.592408 2.339892 4.874623 5.120003 20 C 5.124041 4.060786 1.350449 3.804003 4.058698 21 C 2.868270 4.871799 3.226399 2.398683 3.203568 22 C 1.742228 5.013262 4.640090 2.912947 3.868752 23 C 1.714196 6.004425 7.031333 4.523098 5.440828 24 C 2.542474 6.113711 6.599127 4.952429 5.915336 25 C 3.988977 7.097635 7.631177 6.409298 7.373583 26 C 4.704854 8.064039 8.979227 7.375099 8.331320 27 C 6.080097 9.111217 10.010566 8.709552 9.670589 28 C 6.765940 9.304919 9.876298 9.180386 10.144120 29 C 6.299484 8.492291 8.674899 8.434116 9.383749 30 C 4.982984 7.359472 7.469330 7.048862 7.997741 31 C 8.196721 10.547236 11.126954 10.608472 11.571623 32 H 7.363221 6.708812 5.453283 4.593674 3.651295 33 H 7.417442 7.262136 2.767197 4.940265 4.603748 34 H 3.020719 2.591199 4.492905 2.425330 2.778126 35 H 6.284638 2.660847 4.490306 6.026046 6.335007 36 H 3.733010 5.617675 2.997746 3.325844 4.055209 37 H 2.445793 6.605383 8.070465 5.293639 6.157270 38 H 4.432119 8.173916 9.336190 7.230799 8.160584 39 H 6.776666 9.925321 11.031989 9.501245 10.452834 40 H 7.123162 8.895836 8.799680 9.049851 9.978335 41 H 4.920464 6.860588 6.531152 6.602166 7.519021 42 H 5.269986 6.508341 2.254664 3.352162 3.524783 43 H 4.697980 6.961971 3.828264 2.595737 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618571 6.149646 0.000000 10 N 15.666124 14.235508 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805127 15.400697 12 C 1.323167 2.200120 1.340179 7.188401 14.596600 13 C 3.609618 2.432535 1.452941 4.917625 12.381938 14 C 4.478355 2.869636 2.437466 3.778631 11.382373 15 C 4.910972 3.726975 3.281244 3.577891 10.926553 16 C 5.526703 4.201853 4.193119 3.978214 11.036158 17 C 6.100644 5.144093 5.121233 4.764454 11.226544 18 C 6.362670 5.813219 5.490791 5.029020 11.068841 19 C 5.631265 5.336032 4.736699 4.990887 11.295128 20 C 4.745817 4.253218 3.528890 4.469125 11.370682 21 C 5.770394 4.327591 3.756788 2.409107 9.955504 22 C 7.078240 5.392274 5.045499 1.301669 8.877460 23 C 9.190065 7.256634 7.183272 2.307291 7.767110 24 C 9.293236 7.566115 7.257008 1.377055 6.865374 25 C 10.618423 8.979253 8.586954 2.459699 5.389593 26 C 11.799290 10.040436 9.745724 3.737192 4.831676 27 C 13.031532 11.342200 10.983332 4.876924 3.509229 28 C 13.201562 11.689184 11.194519 5.074810 2.595169 29 C 12.166216 10.800921 10.209801 4.230106 3.509801 30 C 10.840769 9.427487 8.869337 2.846609 4.832445 31 C 14.558936 13.095013 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554778 16.146879 33 H 2.151106 3.228110 2.128627 7.335959 14.520230 34 H 5.849479 4.196314 4.458591 4.074376 11.136477 35 H 7.391636 6.893258 6.574801 5.479063 10.800985 36 H 6.017838 4.873638 4.030566 2.576298 9.735617 37 H 10.051815 8.035420 8.076328 3.350236 7.729771 38 H 11.846163 9.956013 9.789021 4.091133 5.632953 39 H 13.942811 12.180177 11.882105 5.839036 3.491947 40 H 12.479168 11.273885 10.588498 4.862948 3.493083 41 H 10.062332 8.801773 8.150152 2.480958 5.648330 42 H 3.934214 3.308020 2.069235 4.966930 12.171467 43 H 4.155959 2.792348 2.085205 5.149547 12.512094 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054502 3.612661 1.517839 0.000000 15 C 4.645628 4.114315 2.695745 1.577389 0.000000 16 C 5.022716 5.027753 3.891036 2.589656 1.476470 17 C 5.728322 5.713266 4.984771 3.826576 2.448481 18 C 6.292889 5.846763 5.306313 4.376083 2.812364 19 C 5.791567 4.944935 4.520747 3.905633 2.442102 20 C 4.865316 3.896882 3.187935 2.689686 1.467322 21 C 5.470354 4.785874 2.599133 1.467167 1.586473 22 C 6.606360 6.171989 3.887748 2.619463 2.679733 23 C 8.505351 8.404691 6.089231 4.792605 4.887781 24 C 8.791700 8.375992 6.050791 4.834704 4.713026 25 C 10.189124 9.646974 7.336459 6.189840 5.937989 26 C 11.279897 10.865251 8.500225 7.333215 7.179256 27 C 12.569533 12.058011 9.711223 8.584659 8.344790 28 C 12.872742 12.166304 9.906937 8.852477 8.463095 29 C 11.938164 11.099422 8.935711 7.939738 7.447833 30 C 10.575013 9.796143 7.606981 6.570265 6.118734 31 C 14.267802 13.502750 11.269002 10.247556 9.817093 32 H 1.080241 3.137409 4.463142 4.870752 5.412234 33 H 3.151316 1.079551 2.875800 4.062015 4.425192 34 H 5.110739 5.455525 4.160092 2.758283 2.217626 35 H 7.344650 6.893871 6.352799 5.386286 3.812876 36 H 5.942251 4.881177 2.756780 2.175344 2.211878 37 H 9.280257 9.329175 7.031021 5.733449 5.866069 38 H 11.216783 10.978737 8.584433 7.387148 7.378660 39 H 13.423797 12.994119 10.615893 9.476089 9.294652 40 H 12.359262 11.379014 9.330761 8.420095 7.826560 41 H 9.895967 8.990342 6.913060 5.949653 5.389092 42 H 4.146584 2.666704 1.086070 2.177752 2.915637 43 H 3.904370 3.175879 1.092814 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439556 2.727922 2.346315 1.338913 0.000000 21 C 2.639088 3.741355 4.074384 3.659013 2.644538 22 C 3.098135 4.146486 4.665086 4.599603 3.857582 23 C 4.748976 5.607981 6.340028 6.639639 6.124039 24 C 4.809402 5.543646 5.970794 6.148835 5.719939 25 C 6.040924 6.588727 6.823564 7.025083 6.759298 26 C 7.158617 7.707394 8.051513 8.348667 8.088131 27 C 8.344268 8.780545 8.990154 9.289453 9.131962 28 C 8.571415 8.888132 8.870746 9.091462 9.043097 29 C 7.672988 7.947844 7.781678 7.900414 7.884194 30 C 6.366489 6.747153 6.681496 6.777210 6.654643 31 C 9.926306 10.165994 10.063048 10.287637 10.314567 32 H 5.547546 6.175034 6.865699 6.523121 5.705465 33 H 5.512947 6.113415 6.001627 4.919239 3.920767 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477881 4.395218 4.393318 3.715565 2.709083 37 H 5.579852 6.384218 7.203238 7.608199 7.135644 38 H 7.262635 7.902397 8.425961 8.776092 8.434432 39 H 9.230049 9.676638 9.957070 10.306629 10.140544 40 H 8.130077 8.300118 7.947000 7.990549 8.072029 41 H 5.773669 6.113724 5.893187 5.864603 5.763504 42 H 4.309153 5.251121 5.278721 4.281641 2.975036 43 H 4.676242 5.872682 6.294016 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539548 1.475934 0.000000 26 C 6.093784 4.721074 3.028387 2.508344 1.400615 27 C 7.279655 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209110 4.270228 2.794424 29 C 6.492884 5.521988 4.950448 3.765428 2.422063 30 C 5.133213 4.137152 3.768408 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295437 7.319359 9.048543 9.453888 10.879162 33 H 5.003023 6.456224 8.792548 8.603243 9.779530 34 H 2.953476 3.063027 4.299727 4.663293 5.987353 35 H 4.923422 5.325359 6.754677 6.300177 6.963845 36 H 1.085130 2.130258 4.480271 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288247 4.840321 2.737432 2.738097 2.162748 39 H 8.220323 6.865123 5.070723 4.653151 3.404464 40 H 6.953958 6.157768 5.889767 4.632822 3.404749 41 H 4.484960 3.744563 4.035314 2.679169 2.147681 42 H 2.758853 4.154232 6.485939 6.219238 7.373018 43 H 3.082920 4.120042 6.095584 6.159891 7.451868 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912829 13.227965 13.598331 12.712976 11.340635 33 H 11.050890 12.175508 12.169786 11.034508 9.786400 34 H 6.960533 8.219195 8.620559 7.867098 6.541913 35 H 8.145439 8.963271 8.751285 7.671530 6.704304 36 H 6.255151 7.325410 7.327908 6.258895 4.971220 37 H 2.922552 4.252529 5.282348 5.303580 4.304209 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613468 9.736076 9.783907 8.717534 7.449430 43 H 8.518513 9.747299 10.032392 9.151080 7.833132 31 32 33 34 35 31 C 0.000000 32 H 15.005790 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006963 5.504077 6.080903 0.000000 35 H 9.853148 7.879663 6.995944 4.191209 0.000000 36 H 8.646045 6.865135 4.864164 3.963006 5.178565 37 H 6.621967 9.745318 9.770895 5.004842 7.558352 38 H 4.582936 11.781741 11.257372 6.905160 8.589675 39 H 2.675690 14.045563 13.147787 9.024552 9.917510 40 H 2.676309 13.174784 11.220725 8.448208 7.758649 41 H 4.595884 10.705679 8.914617 6.104870 5.946263 42 H 11.092772 5.195700 2.573315 4.785298 6.272453 43 H 11.397377 4.810916 3.530603 4.753894 7.327033 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591479 2.279703 0.000000 39 H 8.314148 4.705900 2.453791 0.000000 40 H 6.590732 6.321173 4.956572 4.303199 0.000000 41 H 4.194832 4.776309 4.296273 4.955355 2.475330 42 H 2.491768 7.491306 8.824407 10.690181 8.997789 43 H 3.227712 6.971432 8.519147 10.597575 9.609824 41 42 43 41 H 0.000000 42 H 6.657777 0.000000 43 H 7.235671 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799695214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458213207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000009 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2491 2408. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3228 3102. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001389 -0.000000276 -0.000000094 2 9 -0.000000286 -0.000001679 0.000000038 3 9 -0.000001331 0.000001147 0.000000174 4 8 0.000001029 0.000000582 -0.000000105 5 1 0.000001264 0.000000843 -0.000000016 6 7 -0.000000174 0.000002125 -0.000000211 7 7 0.000001030 0.000001424 -0.000000083 8 7 0.000000125 0.000001750 0.000000053 9 7 0.000000093 -0.000000138 0.000000101 10 7 -0.000000940 -0.000001959 0.000000104 11 6 0.000000831 0.000001652 -0.000000019 12 6 -0.000000114 0.000001862 -0.000000025 13 6 0.000000195 0.000001763 -0.000000083 14 6 0.000000253 0.000000740 -0.000000097 15 6 -0.000000149 0.000000551 -0.000000116 16 6 -0.000000019 -0.000000456 -0.000000011 17 6 -0.000000428 -0.000000984 0.000000129 18 6 -0.000001323 -0.000000943 0.000000121 19 6 -0.000001291 -0.000000018 0.000000230 20 6 -0.000001061 0.000000272 -0.000000077 21 6 -0.000000062 0.000000484 0.000000110 22 6 0.000000490 0.000000070 -0.000000084 23 6 0.000001184 -0.000000683 -0.000000141 24 6 0.000000514 -0.000000617 -0.000000032 25 6 0.000000230 -0.000000827 0.000000007 26 6 0.000000706 -0.000001247 -0.000000109 27 6 0.000000348 -0.000001564 0.000000040 28 6 -0.000000363 -0.000001528 -0.000000039 29 6 -0.000000833 -0.000000984 0.000000016 30 6 -0.000000624 -0.000000874 0.000000018 31 6 -0.000000867 -0.000001648 0.000000218 32 1 0.000001006 0.000001492 -0.000000094 33 1 -0.000000736 0.000002401 0.000000073 34 1 0.000000604 -0.000000665 -0.000000044 35 1 -0.000001662 -0.000001315 0.000000149 36 1 -0.000000426 0.000000885 0.000000018 37 1 0.000001585 -0.000001031 -0.000000180 38 1 0.000001247 -0.000001279 -0.000000102 39 1 0.000000720 -0.000001774 -0.000000051 40 1 -0.000001527 -0.000001013 0.000000138 41 1 -0.000000981 -0.000000520 0.000000098 42 1 -0.000000310 0.000001939 0.000000028 43 1 0.000000664 0.000002042 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000056 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 124 129 DE= -6.59D-11 DEPred=-6.74D-11 R= 9.78D-01 Trust test= 9.78D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00222 0.00354 0.00598 0.00888 0.01100 Eigenvalues --- 0.01290 0.01495 0.01585 0.01629 0.01817 Eigenvalues --- 0.01874 0.01938 0.02035 0.02065 0.02102 Eigenvalues --- 0.02122 0.02153 0.02162 0.02187 0.02209 Eigenvalues --- 0.02213 0.02227 0.02242 0.02293 0.02426 Eigenvalues --- 0.02462 0.02550 0.02603 0.02675 0.02725 Eigenvalues --- 0.03133 0.03548 0.04583 0.05295 0.05543 Eigenvalues --- 0.05743 0.06116 0.06176 0.07015 0.07518 Eigenvalues --- 0.07728 0.08338 0.09130 0.10209 0.12537 Eigenvalues --- 0.13121 0.14788 0.15718 0.15870 0.15968 Eigenvalues --- 0.15999 0.16004 0.16013 0.16045 0.16093 Eigenvalues --- 0.16672 0.17804 0.18359 0.19727 0.21211 Eigenvalues --- 0.21973 0.22483 0.22864 0.23040 0.23877 Eigenvalues --- 0.24185 0.24316 0.24544 0.24966 0.25011 Eigenvalues --- 0.25196 0.25306 0.26003 0.27060 0.27719 Eigenvalues --- 0.28725 0.29916 0.30778 0.31193 0.32408 Eigenvalues --- 0.32576 0.33204 0.34402 0.34805 0.35011 Eigenvalues --- 0.35063 0.35231 0.35260 0.35354 0.35423 Eigenvalues --- 0.35447 0.35498 0.35613 0.35764 0.35782 Eigenvalues --- 0.35987 0.36071 0.36641 0.40548 0.41459 Eigenvalues --- 0.42380 0.42546 0.43098 0.45857 0.46565 Eigenvalues --- 0.46700 0.47828 0.48413 0.48566 0.49945 Eigenvalues --- 0.50614 0.51200 0.51795 0.52493 0.53581 Eigenvalues --- 0.54834 0.56911 0.57445 0.58129 0.61361 Eigenvalues --- 0.64790 0.67292 1.28522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.77810139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22106632D-03 Quartic linear search produced a step of -0.17611. Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 -0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 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0.00000 -0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 -0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 -0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92417 0.00000 -0.00000 0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 -0.00000 0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.332475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727221 5.241085 7.313617 2 9 0 -1.081356 8.017154 3.886908 3 9 0 3.942459 9.708327 4.066155 4 8 0 3.113866 5.632729 4.849607 5 1 0 3.282123 5.418397 3.910317 6 7 0 5.206238 7.486945 0.927397 7 7 0 4.349409 6.049171 2.434142 8 7 0 4.957285 7.084200 3.061986 9 7 0 2.067189 7.504670 8.473889 10 7 0 -0.540600 9.411110 15.373812 11 6 0 4.522813 6.339688 1.157280 12 6 0 5.457083 7.928635 2.149182 13 6 0 4.960867 7.154015 4.513244 14 6 0 3.562654 6.916477 5.053998 15 6 0 2.450280 8.030525 4.955650 16 6 0 1.092428 7.559621 4.617343 17 6 0 0.153118 8.435563 4.211304 18 6 0 0.395693 9.854140 4.353583 19 6 0 1.685406 10.264658 4.333174 20 6 0 2.693478 9.394606 4.472772 21 6 0 3.119551 7.537862 6.307042 22 6 0 2.338267 6.871693 7.369263 23 6 0 1.066930 5.465427 8.879552 24 6 0 1.346010 6.720200 9.346121 25 6 0 0.942468 7.281829 10.650001 26 6 0 0.409324 6.470504 11.659572 27 6 0 0.024152 7.012980 12.874868 28 6 0 0.174521 8.386491 13.099243 29 6 0 0.712682 9.206919 12.101764 30 6 0 1.092244 8.653153 10.889189 31 6 0 -0.220878 8.953119 14.357190 32 1 0 4.143331 5.700722 0.373291 33 1 0 5.982897 8.833416 2.414364 34 1 0 0.856109 6.508079 4.713490 35 1 0 -0.443170 10.491887 4.627530 36 1 0 3.765455 8.310115 6.711938 37 1 0 0.508869 4.673436 9.356972 38 1 0 0.301208 5.402498 11.506958 39 1 0 -0.386347 6.377570 13.651159 40 1 0 0.829797 10.270156 12.277738 41 1 0 1.509370 9.282308 10.112190 42 1 0 5.360761 8.120030 4.807265 43 1 0 5.603796 6.363884 4.908942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228480 0.000000 3 F 5.950592 5.303858 0.000000 4 O 2.854385 4.920585 4.232123 0.000000 5 H 3.745880 5.078783 4.343251 0.978016 0.000000 6 N 7.611258 6.969480 4.047650 4.816624 4.108396 7 N 5.598049 5.956232 4.027220 2.744898 1.927711 8 N 5.648607 6.165719 2.987352 2.949670 2.510127 9 N 2.566248 5.587162 5.272653 4.211308 5.162829 10 N 9.354083 11.583803 12.167550 11.763935 12.726613 11 C 6.850018 6.455344 4.488440 4.014749 3.157103 12 C 6.914202 6.765997 3.022610 4.249018 3.759434 13 C 4.685921 6.135614 2.785957 2.416374 2.488790 14 C 3.358815 4.913290 2.985718 1.375207 1.905505 15 C 3.723413 3.689829 2.415123 2.490184 2.933921 16 C 3.612266 2.338420 3.611568 2.802333 3.143166 17 C 4.723012 1.343215 4.000012 4.126661 4.357127 18 C 5.640483 2.402910 3.561379 5.045277 5.310723 19 C 5.841325 3.592409 2.339892 4.874625 5.120016 20 C 5.124040 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871796 3.226402 2.398683 3.203569 22 C 1.742228 5.013253 4.640092 2.912945 3.868753 23 C 1.714196 6.004411 7.031334 4.523095 5.440827 24 C 2.542474 6.113690 6.599128 4.952427 5.915335 25 C 3.988977 7.097606 7.631178 6.409296 7.373582 26 C 4.704853 8.064029 8.979227 7.375095 8.331318 27 C 6.080096 9.111199 10.010567 8.709548 9.670587 28 C 6.765939 9.304878 9.876299 9.180384 10.144119 29 C 6.299483 8.492231 8.674900 8.434115 9.383749 30 C 4.982983 7.359414 7.469331 7.048862 7.997742 31 C 8.196720 10.547193 11.126955 10.608470 11.571622 32 H 7.363218 6.708853 5.453301 4.593673 3.651293 33 H 7.417433 7.262117 2.767177 4.940258 4.603739 34 H 3.020724 2.591199 4.492904 2.425331 2.778136 35 H 6.284631 2.660847 4.490306 6.026046 6.335022 36 H 3.733010 5.617669 2.997749 3.325844 4.055210 37 H 2.445793 6.605367 8.070466 5.293636 6.157269 38 H 4.432118 8.173927 9.336189 7.230793 8.160580 39 H 6.776666 9.925315 11.031990 9.501241 10.452831 40 H 7.123161 8.895760 8.799682 9.049851 9.978336 41 H 4.920463 6.860511 6.531153 6.602167 7.519022 42 H 5.269985 6.508342 2.254665 3.352163 3.524780 43 H 4.697976 6.961976 3.828267 2.595739 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173340 6.618577 6.149647 0.000000 10 N 15.666124 14.235515 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805130 15.400700 12 C 1.323167 2.200120 1.340179 7.188397 14.596601 13 C 3.609618 2.432535 1.452941 4.917626 12.381945 14 C 4.478351 2.869643 2.437465 3.778631 11.382375 15 C 4.910967 3.726990 3.281245 3.577890 10.926550 16 C 5.526700 4.201875 4.193124 3.978207 11.036141 17 C 6.100650 5.144126 5.121243 4.764437 11.226510 18 C 6.362680 5.813253 5.490803 5.028999 11.068802 19 C 5.631276 5.336063 4.736711 4.990873 11.295102 20 C 4.745821 4.253241 3.528897 4.469120 11.370673 21 C 5.770392 4.327598 3.756789 2.409107 9.955505 22 C 7.078236 5.392278 5.045499 1.301669 8.877461 23 C 9.190058 7.256635 7.183270 2.307292 7.767108 24 C 9.293232 7.566118 7.257007 1.377055 6.865374 25 C 10.618420 8.979257 8.586955 2.459699 5.389593 26 C 11.799284 10.040436 9.745720 3.737190 4.831676 27 C 13.031528 11.342202 10.983330 4.876922 3.509229 28 C 13.201560 11.689189 11.194522 5.074810 2.595169 29 C 12.166217 10.800930 10.209809 4.230108 3.509801 30 C 10.840769 9.427495 8.869344 2.846612 4.832445 31 C 14.558935 13.095019 12.565344 6.476610 1.159956 32 H 2.151139 2.100236 3.131392 8.554782 16.146882 33 H 2.151106 3.228110 2.128627 7.335952 14.520228 34 H 5.849470 4.196329 4.458591 4.074373 11.136465 35 H 7.391648 6.893293 6.574813 5.479037 10.800933 36 H 6.017838 4.873645 4.030568 2.576300 9.735623 37 H 10.051808 8.035420 8.076326 3.350236 7.729767 38 H 11.846153 9.956009 9.789011 4.091127 5.632954 39 H 13.942805 12.180176 11.882100 5.839033 3.491947 40 H 12.479171 11.273897 10.588510 4.862952 3.493082 41 H 10.062334 8.801785 8.150164 2.480964 5.648330 42 H 3.934215 3.308021 2.069235 4.966933 12.171478 43 H 4.155961 2.792341 2.085204 5.149547 12.512102 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612655 1.517840 0.000000 15 C 4.645636 4.114305 2.695744 1.577387 0.000000 16 C 5.022730 5.027744 3.891038 2.589657 1.476470 17 C 5.728349 5.713262 4.984775 3.826577 2.448481 18 C 6.292920 5.846762 5.306315 4.376082 2.812363 19 C 5.791596 4.944935 4.520749 3.905633 2.442102 20 C 4.865335 3.896878 3.187936 2.689687 1.467322 21 C 5.470358 4.785870 2.599133 1.467167 1.586474 22 C 6.606362 6.171984 3.887748 2.619463 2.679733 23 C 8.505348 8.404685 6.089230 4.792604 4.887780 24 C 8.791699 8.375987 6.050792 4.834703 4.713024 25 C 10.189125 9.646971 7.336461 6.189840 5.937987 26 C 11.279895 10.865244 8.500220 7.333211 7.179257 27 C 12.569533 12.058006 9.711221 8.584656 8.344790 28 C 12.872744 12.166303 9.906942 8.852478 8.463091 29 C 11.938168 11.099426 8.935723 7.939741 7.447826 30 C 10.575017 9.796145 7.606992 6.570268 6.118727 31 C 14.267805 13.502751 11.269008 10.247557 9.817089 32 H 1.080241 3.137409 4.463142 4.870756 5.412246 33 H 3.151316 1.079551 2.875801 4.062007 4.425172 34 H 5.110744 5.455513 4.160093 2.758283 2.217626 35 H 7.344683 6.893871 6.352800 5.386284 3.812875 36 H 5.942256 4.881175 2.756779 2.175344 2.211879 37 H 9.280253 9.329168 7.031021 5.733448 5.866069 38 H 11.216778 10.978724 8.584420 7.387141 7.378664 39 H 13.423796 12.994112 10.615887 9.476086 9.294654 40 H 12.359269 11.379021 9.330779 8.420100 7.826550 41 H 9.895972 8.990348 6.913079 5.949659 5.389080 42 H 4.146585 2.666704 1.086070 2.177752 2.915635 43 H 3.904367 3.175885 1.092814 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439556 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741351 4.074377 3.659008 2.644538 22 C 3.098133 4.146477 4.665074 4.599595 3.857580 23 C 4.748971 5.607968 6.340013 6.639630 6.124036 24 C 4.809394 5.543628 5.970772 6.148821 5.719934 25 C 6.040912 6.588703 6.823536 7.025064 6.759292 26 C 7.158616 7.707386 8.051500 8.348658 8.088128 27 C 8.344264 8.780531 8.990136 9.289440 9.131958 28 C 8.571400 8.888101 8.870710 9.091438 9.043088 29 C 7.672963 7.947797 7.781626 7.900379 7.884180 30 C 6.366464 6.747107 6.681445 6.777176 6.654630 31 C 9.926290 10.165960 10.063010 10.287611 10.314558 32 H 5.547566 6.175070 6.865740 6.523157 5.705488 33 H 5.512927 6.113395 6.001608 4.919220 3.920747 34 H 1.082050 2.112246 3.396710 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477879 4.395212 4.393308 3.715557 2.709081 37 H 5.579847 6.384204 7.203223 7.608190 7.135641 38 H 7.262644 7.902404 8.425962 8.776091 8.434432 39 H 9.230051 9.676633 9.957060 10.306621 10.140543 40 H 8.130044 8.300059 7.946933 7.990506 8.072012 41 H 5.773632 6.113661 5.893117 5.864556 5.763484 42 H 4.309153 5.251121 5.278718 4.281639 2.975034 43 H 4.676244 5.872686 6.294017 5.558896 4.224390 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950445 3.765428 2.422063 30 C 5.133217 4.137154 3.768405 2.486315 1.400062 31 C 8.829854 7.727398 6.620194 5.705426 4.229637 32 H 6.295443 7.319362 9.048541 9.453888 10.879164 33 H 5.003014 6.456215 8.792539 8.603235 9.779523 34 H 2.953478 3.063028 4.299726 4.663289 5.987346 35 H 4.923414 5.325345 6.754658 6.300150 6.963809 36 H 1.085130 2.130258 4.480272 3.914136 4.953279 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288241 4.840316 2.737435 2.738096 2.162747 39 H 8.220319 6.865121 5.070724 4.653150 3.404464 40 H 6.953964 6.157771 5.889764 4.632822 3.404749 41 H 4.484967 3.744567 4.035310 2.679169 2.147681 42 H 2.758853 4.154233 6.485941 6.219241 7.373023 43 H 3.082917 4.120040 6.095583 6.159891 7.451870 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912829 13.227966 13.598333 12.712980 11.340638 33 H 11.050879 12.175499 12.169783 11.034510 9.786400 34 H 6.960537 8.219195 8.620548 7.867077 6.541892 35 H 8.145421 8.963246 8.751238 7.671461 6.704238 36 H 6.255147 7.325409 7.327913 6.258907 4.971233 37 H 2.922555 4.252530 5.282345 5.303574 4.304203 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736076 9.783915 8.717551 7.449446 43 H 8.518504 9.747294 10.032398 9.151095 7.833148 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458538 4.166984 0.000000 34 H 10.006951 5.504088 6.080883 0.000000 35 H 9.853097 7.879708 6.995925 4.191210 0.000000 36 H 8.646050 6.865141 4.864158 3.963007 5.178553 37 H 6.621964 9.745314 9.770887 5.004839 7.558332 38 H 4.582937 11.781739 11.257356 6.905174 8.589675 39 H 2.675690 14.045564 13.147775 9.024558 9.917496 40 H 2.676309 13.174789 11.220731 8.448180 7.758562 41 H 4.595884 10.705683 8.914621 6.104839 5.946175 42 H 11.092782 5.195701 2.573314 4.785297 6.272449 43 H 11.397384 4.810912 3.530612 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591469 2.279713 0.000000 39 H 8.314143 4.705903 2.453792 0.000000 40 H 6.590749 6.321166 4.956572 4.303199 0.000000 41 H 4.194853 4.776301 4.296273 4.955355 2.475330 42 H 2.491769 7.491308 8.824395 10.690176 8.997813 43 H 3.227709 6.971432 8.519127 10.597563 9.609848 41 42 43 41 H 0.000000 42 H 6.657802 0.000000 43 H 7.235697 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258682 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8802799780 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8461317708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000025 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2504. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3448 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2504. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001284 -0.000000294 -0.000000065 2 9 -0.000000305 -0.000001656 0.000000058 3 9 -0.000001104 0.000001143 0.000000081 4 8 0.000001127 0.000000685 -0.000000231 5 1 0.000001183 0.000000827 -0.000000027 6 7 0.000000137 0.000002134 -0.000000042 7 7 0.000000751 0.000001338 0.000000041 8 7 0.000000299 0.000001748 -0.000000310 9 7 0.000000085 -0.000000065 0.000000005 10 7 -0.000000990 -0.000001918 0.000000176 11 6 0.000000701 0.000001706 0.000000054 12 6 -0.000000250 0.000002098 -0.000000068 13 6 0.000000211 0.000001765 -0.000000044 14 6 0.000000397 0.000000545 -0.000000067 15 6 -0.000000185 0.000000359 0.000000359 16 6 -0.000000032 -0.000000502 -0.000000042 17 6 -0.000000353 -0.000001054 -0.000000007 18 6 -0.000001322 -0.000000636 0.000000129 19 6 -0.000001710 -0.000000118 0.000000172 20 6 -0.000000975 0.000000253 0.000000025 21 6 -0.000000033 0.000000721 -0.000000291 22 6 0.000000417 0.000000044 0.000000037 23 6 0.000001187 -0.000000788 -0.000000090 24 6 0.000000507 -0.000000631 -0.000000054 25 6 0.000000191 -0.000000881 -0.000000024 26 6 0.000000649 -0.000001324 -0.000000016 27 6 0.000000320 -0.000001569 0.000000030 28 6 -0.000000421 -0.000001372 0.000000047 29 6 -0.000000865 -0.000000996 0.000000116 30 6 -0.000000582 -0.000000765 0.000000065 31 6 -0.000000707 -0.000001812 -0.000000046 32 1 0.000001042 0.000001436 -0.000000052 33 1 -0.000000725 0.000002313 0.000000063 34 1 0.000000615 -0.000000578 -0.000000046 35 1 -0.000001605 -0.000001411 0.000000148 36 1 -0.000000408 0.000000859 0.000000084 37 1 0.000001643 -0.000001020 -0.000000181 38 1 0.000001207 -0.000001217 -0.000000095 39 1 0.000000692 -0.000001776 -0.000000085 40 1 -0.000001458 -0.000001053 0.000000135 41 1 -0.000000935 -0.000000527 0.000000110 42 1 -0.000000327 0.000001912 -0.000000000 43 1 0.000000649 0.000002077 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000044 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 124 130 DE= 9.55D-12 DEPred=-2.33D-11 R=-4.09D-01 Trust test=-4.09D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00223 0.00355 0.00597 0.00897 0.01097 Eigenvalues --- 0.01289 0.01495 0.01585 0.01627 0.01817 Eigenvalues --- 0.01874 0.01940 0.02032 0.02066 0.02102 Eigenvalues --- 0.02122 0.02153 0.02163 0.02191 0.02211 Eigenvalues --- 0.02213 0.02228 0.02241 0.02291 0.02428 Eigenvalues --- 0.02461 0.02550 0.02603 0.02677 0.02729 Eigenvalues --- 0.03131 0.03541 0.04728 0.05297 0.05624 Eigenvalues --- 0.05739 0.06063 0.06185 0.07028 0.07511 Eigenvalues --- 0.07604 0.08339 0.09130 0.10209 0.12528 Eigenvalues --- 0.13122 0.14799 0.15724 0.15870 0.15969 Eigenvalues --- 0.15999 0.16004 0.16013 0.16047 0.16093 Eigenvalues --- 0.16672 0.17806 0.18359 0.19705 0.21195 Eigenvalues --- 0.21975 0.22483 0.22866 0.23041 0.23878 Eigenvalues --- 0.24190 0.24326 0.24544 0.24969 0.25010 Eigenvalues --- 0.25225 0.25318 0.26003 0.27061 0.27715 Eigenvalues --- 0.28733 0.29934 0.30776 0.31205 0.32409 Eigenvalues --- 0.32660 0.33208 0.34405 0.34801 0.35018 Eigenvalues --- 0.35062 0.35230 0.35246 0.35354 0.35424 Eigenvalues --- 0.35447 0.35503 0.35613 0.35765 0.35782 Eigenvalues --- 0.35986 0.36069 0.36693 0.40521 0.41421 Eigenvalues --- 0.42384 0.42548 0.43120 0.45857 0.46575 Eigenvalues --- 0.46713 0.47831 0.48435 0.48556 0.49945 Eigenvalues --- 0.50634 0.51187 0.51824 0.52493 0.53562 Eigenvalues --- 0.54829 0.56906 0.57470 0.58164 0.61352 Eigenvalues --- 0.64782 0.67171 1.28535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.45746494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23262494D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 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0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 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0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.756547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727216 5.241088 7.313617 2 9 0 -1.081358 8.017129 3.886891 3 9 0 3.942446 9.708327 4.066145 4 8 0 3.113872 5.632730 4.849611 5 1 0 3.282126 5.418399 3.910319 6 7 0 5.206250 7.486948 0.927402 7 7 0 4.349407 6.049182 2.434146 8 7 0 4.957288 7.084208 3.061990 9 7 0 2.067186 7.504672 8.473891 10 7 0 -0.540582 9.411108 15.373821 11 6 0 4.522816 6.339696 1.157284 12 6 0 5.457094 7.928639 2.149187 13 6 0 4.960866 7.154026 4.513248 14 6 0 3.562654 6.916480 5.054000 15 6 0 2.450274 8.030523 4.955648 16 6 0 1.092425 7.559611 4.617338 17 6 0 0.153113 8.435546 4.211290 18 6 0 0.395679 9.854126 4.353564 19 6 0 1.685390 10.264648 4.333159 20 6 0 2.693466 9.394602 4.472763 21 6 0 3.119544 7.537867 6.307040 22 6 0 2.338263 6.871696 7.369264 23 6 0 1.066928 5.465428 8.879554 24 6 0 1.346009 6.720201 9.346122 25 6 0 0.942469 7.281830 10.650005 26 6 0 0.409296 6.470510 11.659564 27 6 0 0.024128 7.012986 12.874861 28 6 0 0.174529 8.386491 13.099249 29 6 0 0.712719 9.206914 12.101781 30 6 0 1.092277 8.653148 10.889204 31 6 0 -0.220865 8.953118 14.357198 32 1 0 4.143333 5.700731 0.373295 33 1 0 5.982914 8.833416 2.414370 34 1 0 0.856110 6.508068 4.713488 35 1 0 -0.443188 10.491869 4.627506 36 1 0 3.765444 8.310123 6.711938 37 1 0 0.508869 4.673436 9.356973 38 1 0 0.301152 5.402508 11.506940 39 1 0 -0.386394 6.377579 13.651143 40 1 0 0.829859 10.270146 12.277764 41 1 0 1.509424 9.282299 10.112214 42 1 0 5.360752 8.120044 4.807267 43 1 0 5.603799 6.363901 4.908950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228475 0.000000 3 F 5.950592 5.303856 0.000000 4 O 2.854387 4.920585 4.232121 0.000000 5 H 3.745881 5.078774 4.343246 0.978016 0.000000 6 N 7.611262 6.969483 4.047645 4.816627 4.108399 7 N 5.598048 5.956215 4.027205 2.744896 1.927709 8 N 5.648609 6.165716 2.987345 2.949671 2.510129 9 N 2.566248 5.587174 5.272658 4.211309 5.162829 10 N 9.354083 11.583833 12.167556 11.763936 12.726614 11 C 6.850019 6.455332 4.488427 4.014749 3.157104 12 C 6.914207 6.766004 3.022611 4.249021 3.759438 13 C 4.685924 6.135613 2.785953 2.416375 2.488792 14 C 3.358815 4.913290 2.985718 1.375207 1.905504 15 C 3.723410 3.689830 2.415124 2.490184 2.933919 16 C 3.612262 2.338420 3.611567 2.802334 3.143160 17 C 4.723008 1.343215 4.000010 4.126661 4.357119 18 C 5.640481 2.402911 3.561379 5.045277 5.310717 19 C 5.841322 3.592408 2.339892 4.874624 5.120009 20 C 5.124039 4.060786 1.350448 3.804003 4.058701 21 C 2.868269 4.871796 3.226403 2.398683 3.203568 22 C 1.742228 5.013258 4.640094 2.912947 3.868753 23 C 1.714196 6.004415 7.031337 4.523097 5.440828 24 C 2.542474 6.113701 6.599132 4.952429 5.915336 25 C 3.988977 7.097623 7.631184 6.409297 7.373583 26 C 4.704853 8.064027 8.979233 7.375098 8.331319 27 C 6.080096 9.111203 10.010573 8.709551 9.670588 28 C 6.765940 9.304904 9.876306 9.180385 10.144120 29 C 6.299484 8.492275 8.674907 8.434116 9.383749 30 C 4.982984 7.359457 7.469338 7.048862 7.997742 31 C 8.196720 10.547220 11.126962 10.608471 11.571623 32 H 7.363217 6.708834 5.453285 4.593671 3.651291 33 H 7.417440 7.262133 2.767190 4.940263 4.603744 34 H 3.020718 2.591199 4.492903 2.425332 2.778131 35 H 6.284628 2.660847 4.490306 6.026047 6.335015 36 H 3.733010 5.617671 2.997753 3.325844 4.055209 37 H 2.445793 6.605370 8.070467 5.293638 6.157269 38 H 4.432118 8.173906 9.336195 7.230797 8.160583 39 H 6.776665 9.925307 11.031996 9.501243 10.452833 40 H 7.123162 8.895819 8.799689 9.049851 9.978336 41 H 4.920464 6.860573 6.531160 6.602166 7.519022 42 H 5.269987 6.508339 2.254662 3.352163 3.524782 43 H 4.697981 6.961975 3.828264 2.595740 2.698407 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618573 6.149646 0.000000 10 N 15.666126 14.235510 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805128 15.400699 12 C 1.323167 2.200120 1.340179 7.188401 14.596602 13 C 3.609618 2.432535 1.452941 4.917624 12.381939 14 C 4.478354 2.869638 2.437466 3.778631 11.382374 15 C 4.910972 3.726982 3.281245 3.577892 10.926554 16 C 5.526705 4.201864 4.193123 3.978214 11.036154 17 C 6.100652 5.144109 5.121240 4.764449 11.226533 18 C 6.362681 5.813237 5.490800 5.029013 11.068827 19 C 5.631275 5.336047 4.736706 4.990882 11.295119 20 C 4.745820 4.253226 3.528893 4.469126 11.370683 21 C 5.770394 4.327593 3.756789 2.409108 9.955505 22 C 7.078240 5.392274 5.045499 1.301669 8.877460 23 C 9.190063 7.256633 7.183272 2.307292 7.767110 24 C 9.293235 7.566115 7.257008 1.377055 6.865374 25 C 10.618423 8.979253 8.586955 2.459699 5.389593 26 C 11.799289 10.040435 9.745724 3.737192 4.831676 27 C 13.031532 11.342200 10.983332 4.876924 3.509229 28 C 13.201563 11.689185 11.194521 5.074810 2.595169 29 C 12.166218 10.800924 10.209803 4.230106 3.509801 30 C 10.840771 9.427489 8.869338 2.846609 4.832445 31 C 14.558937 13.095015 12.565342 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554779 16.146880 33 H 2.151106 3.228110 2.128626 7.335958 14.520231 34 H 5.849476 4.196320 4.458592 4.074378 11.136476 35 H 7.391649 6.893277 6.574810 5.479051 10.800964 36 H 6.017840 4.873640 4.030568 2.576298 9.735618 37 H 10.051812 8.035418 8.076327 3.350236 7.729770 38 H 11.846160 9.956011 9.789020 4.091132 5.632953 39 H 13.942810 12.180176 11.882105 5.839035 3.491947 40 H 12.479171 11.273889 10.588501 4.862949 3.493083 41 H 10.062335 8.801777 8.150155 2.480959 5.648330 42 H 3.934214 3.308020 2.069235 4.966929 12.171469 43 H 4.155960 2.792347 2.085205 5.149543 12.512092 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054502 3.612659 1.517839 0.000000 15 C 4.645632 4.114313 2.695744 1.577388 0.000000 16 C 5.022724 5.027752 3.891037 2.589657 1.476471 17 C 5.728337 5.713269 4.984773 3.826577 2.448481 18 C 6.292907 5.846768 5.306314 4.376083 2.812364 19 C 5.791582 4.944940 4.520746 3.905632 2.442101 20 C 4.865323 3.896882 3.187934 2.689686 1.467322 21 C 5.470355 4.785874 2.599133 1.467167 1.586472 22 C 6.606360 6.171988 3.887748 2.619463 2.679733 23 C 8.505349 8.404689 6.089231 4.792605 4.887780 24 C 8.791699 8.375991 6.050791 4.834704 4.713026 25 C 10.189124 9.646974 7.336459 6.189840 5.937989 26 C 11.279896 10.865251 8.500224 7.333214 7.179256 27 C 12.569532 12.058012 9.711223 8.584659 8.344789 28 C 12.872743 12.166305 9.906937 8.852478 8.463095 29 C 11.938166 11.099425 8.935712 7.939739 7.447833 30 C 10.575015 9.796144 7.606981 6.570266 6.118734 31 C 14.267804 13.502752 11.269003 10.247556 9.817093 32 H 1.080241 3.137408 4.463141 4.870752 5.412239 33 H 3.151315 1.079551 2.875800 4.062013 4.425187 34 H 5.110741 5.455521 4.160093 2.758283 2.217626 35 H 7.344670 6.893877 6.352798 5.386286 3.812876 36 H 5.942253 4.881179 2.756779 2.175344 2.211878 37 H 9.280253 9.329173 7.031022 5.733448 5.866067 38 H 11.216780 10.978735 8.584432 7.387148 7.378660 39 H 13.423796 12.994119 10.615893 9.476089 9.294651 40 H 12.359266 11.379017 9.330763 8.420096 7.826560 41 H 9.895970 8.990345 6.913062 5.949654 5.389092 42 H 4.146584 2.666704 1.086070 2.177752 2.915633 43 H 3.904370 3.175881 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741352 4.074379 3.659009 2.644538 22 C 3.098135 4.146482 4.665080 4.599598 3.857583 23 C 4.748972 5.607972 6.340018 6.639632 6.124038 24 C 4.809399 5.543638 5.970783 6.148828 5.719939 25 C 6.040921 6.588717 6.823552 7.025075 6.759299 26 C 7.158614 7.707385 8.051502 8.348659 8.088131 27 C 8.344265 8.780535 8.990142 9.289445 9.131962 28 C 8.571411 8.888121 8.870731 9.091453 9.043097 29 C 7.672984 7.947832 7.781663 7.900404 7.884194 30 C 6.366485 6.747142 6.681481 6.777200 6.654644 31 C 9.926302 10.165982 10.063033 10.287627 10.314567 32 H 5.547555 6.175052 6.865721 6.523139 5.705473 33 H 5.512942 6.113412 6.001626 4.919237 3.920762 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393312 3.715560 2.709084 37 H 5.579847 6.384207 7.203226 7.608191 7.135642 38 H 7.262633 7.902389 8.425950 8.776085 8.434432 39 H 9.230046 9.676628 9.957058 10.306620 10.140544 40 H 8.130072 8.300105 7.946983 7.990539 8.072029 41 H 5.773665 6.113712 5.893171 5.864593 5.763504 42 H 4.309151 5.251118 5.278716 4.281635 2.975030 43 H 4.676244 5.872685 6.294016 5.558894 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539548 1.475934 0.000000 26 C 6.093784 4.721074 3.028387 2.508344 1.400615 27 C 7.279655 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950448 3.765429 2.422063 30 C 5.133214 4.137153 3.768408 2.486316 1.400062 31 C 8.829853 7.727398 6.620195 5.705426 4.229637 32 H 6.295438 7.319359 9.048539 9.453886 10.879162 33 H 5.003021 6.456222 8.792546 8.603241 9.779529 34 H 2.953477 3.063029 4.299726 4.663293 5.987353 35 H 4.923416 5.325351 6.754663 6.300163 6.963827 36 H 1.085130 2.130257 4.480272 3.914134 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288247 4.840320 2.737432 2.738097 2.162748 39 H 8.220323 6.865123 5.070723 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035314 2.679169 2.147681 42 H 2.758852 4.154232 6.485941 6.219239 7.373019 43 H 3.082917 4.120040 6.095584 6.159889 7.451866 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454159 3.720390 32 H 11.912827 13.227964 13.598331 12.712978 11.340637 33 H 11.050889 12.175508 12.169787 11.034510 9.786401 34 H 6.960533 8.219194 8.620558 7.867097 6.541912 35 H 8.145422 8.963252 8.751264 7.671508 6.704283 36 H 6.255151 7.325411 7.327909 6.258896 4.971222 37 H 2.922552 4.252529 5.282347 5.303579 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613469 9.736078 9.783908 8.717536 7.449432 43 H 8.518510 9.747297 10.032390 9.151078 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005791 0.000000 33 H 13.458542 4.166984 0.000000 34 H 10.006962 5.504080 6.080896 0.000000 35 H 9.853126 7.879688 6.995943 4.191210 0.000000 36 H 8.646046 6.865137 4.864165 3.963007 5.178557 37 H 6.621966 9.745313 9.770893 5.004838 7.558336 38 H 4.582936 11.781738 11.257370 6.905160 8.589660 39 H 2.675690 14.045561 13.147787 9.024551 9.917492 40 H 2.676309 13.174788 11.220727 8.448206 7.758625 41 H 4.595884 10.705683 8.914618 6.104868 5.946241 42 H 11.092774 5.195699 2.573314 4.785296 6.272447 43 H 11.397375 4.810916 3.530604 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591479 2.279704 0.000000 39 H 8.314148 4.705900 2.453791 0.000000 40 H 6.590734 6.321172 4.956572 4.303199 0.000000 41 H 4.194834 4.776308 4.296273 4.955355 2.475330 42 H 2.491768 7.491308 8.824408 10.690183 8.997791 43 H 3.227707 6.971434 8.519145 10.597573 9.609822 41 42 43 41 H 0.000000 42 H 6.657779 0.000000 43 H 7.235670 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258679 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800415639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458933647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000019 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3068 3025. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3126 2944. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001376 -0.000000323 -0.000000152 2 9 -0.000000123 -0.000001638 0.000000055 3 9 -0.000001409 0.000001134 0.000000162 4 8 0.000001017 0.000000659 0.000000005 5 1 0.000001248 0.000000732 -0.000000185 6 7 -0.000000178 0.000002023 -0.000000175 7 7 0.000001030 0.000001698 -0.000000137 8 7 0.000000196 0.000001719 0.000000190 9 7 0.000000014 -0.000000174 0.000000129 10 7 -0.000001044 -0.000001924 0.000000147 11 6 0.000000761 0.000001451 -0.000000140 12 6 -0.000000181 0.000001938 0.000000190 13 6 0.000000218 0.000001681 -0.000000108 14 6 0.000000275 0.000001101 -0.000000118 15 6 -0.000000121 0.000000349 -0.000000276 16 6 0.000000047 -0.000000436 0.000000040 17 6 -0.000000805 -0.000000962 0.000000049 18 6 -0.000001301 -0.000001104 0.000000097 19 6 -0.000001161 -0.000000126 0.000000104 20 6 -0.000001052 0.000000556 0.000000178 21 6 0.000000130 0.000000374 0.000000203 22 6 0.000000332 0.000000098 -0.000000135 23 6 0.000001192 -0.000000568 -0.000000164 24 6 0.000000487 -0.000000581 0.000000041 25 6 0.000000198 -0.000000847 -0.000000052 26 6 0.000000742 -0.000001158 -0.000000088 27 6 0.000000384 -0.000001331 0.000000030 28 6 -0.000000478 -0.000001440 0.000000129 29 6 -0.000000970 -0.000001184 0.000000139 30 6 -0.000000658 -0.000000892 0.000000035 31 6 -0.000000599 -0.000001816 -0.000000097 32 1 0.000001032 0.000001452 -0.000000160 33 1 -0.000000715 0.000002459 0.000000040 34 1 0.000000569 -0.000000704 -0.000000047 35 1 -0.000001681 -0.000001285 0.000000210 36 1 -0.000000363 0.000000928 0.000000022 37 1 0.000001630 -0.000001063 -0.000000134 38 1 0.000001311 -0.000001345 -0.000000098 39 1 0.000000763 -0.000001783 -0.000000037 40 1 -0.000001531 -0.000001013 0.000000126 41 1 -0.000000964 -0.000000523 0.000000063 42 1 -0.000000302 0.000001851 0.000000020 43 1 0.000000685 0.000002016 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002459 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000074 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 124 131 DE= -2.68D-11 DEPred=-7.76D-12 R= 3.46D+00 Trust test= 3.46D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00258 0.00358 0.00599 0.00890 0.01097 Eigenvalues --- 0.01288 0.01501 0.01584 0.01624 0.01817 Eigenvalues --- 0.01873 0.01938 0.02035 0.02065 0.02102 Eigenvalues --- 0.02122 0.02153 0.02162 0.02186 0.02209 Eigenvalues --- 0.02213 0.02228 0.02242 0.02298 0.02429 Eigenvalues --- 0.02460 0.02550 0.02603 0.02674 0.02725 Eigenvalues --- 0.03125 0.03543 0.04392 0.05297 0.05519 Eigenvalues --- 0.05738 0.06096 0.06186 0.07003 0.07568 Eigenvalues --- 0.07701 0.08338 0.09130 0.10209 0.12541 Eigenvalues --- 0.13142 0.14790 0.15720 0.15870 0.15968 Eigenvalues --- 0.15999 0.16004 0.16013 0.16046 0.16092 Eigenvalues --- 0.16671 0.17802 0.18346 0.19740 0.21197 Eigenvalues --- 0.21974 0.22485 0.22864 0.23043 0.23878 Eigenvalues --- 0.24193 0.24318 0.24546 0.24967 0.25010 Eigenvalues --- 0.25217 0.25312 0.26004 0.27070 0.27722 Eigenvalues --- 0.28744 0.29914 0.30767 0.31200 0.32412 Eigenvalues --- 0.32576 0.33204 0.34407 0.34802 0.35011 Eigenvalues --- 0.35058 0.35232 0.35250 0.35354 0.35424 Eigenvalues --- 0.35449 0.35500 0.35613 0.35770 0.35788 Eigenvalues --- 0.35986 0.36069 0.36623 0.40498 0.41446 Eigenvalues --- 0.42388 0.42552 0.43179 0.45860 0.46569 Eigenvalues --- 0.46693 0.47824 0.48408 0.48555 0.49944 Eigenvalues --- 0.50592 0.51199 0.51808 0.52493 0.53497 Eigenvalues --- 0.54841 0.56922 0.57365 0.58145 0.61358 Eigenvalues --- 0.64820 0.67279 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.33149519D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20471 0.79529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19200 0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98083 0.00000 -0.00000 0.00000 -0.00000 2.98083 R22 2.77254 0.00000 -0.00000 0.00000 -0.00000 2.77254 R23 2.79012 0.00000 -0.00000 0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.324055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727222 5.241084 7.313618 2 9 0 -1.081357 8.017150 3.886907 3 9 0 3.942456 9.708327 4.066152 4 8 0 3.113867 5.632729 4.849607 5 1 0 3.282123 5.418398 3.910315 6 7 0 5.206240 7.486945 0.927397 7 7 0 4.349409 6.049173 2.434142 8 7 0 4.957286 7.084202 3.061985 9 7 0 2.067190 7.504670 8.473890 10 7 0 -0.540598 9.411110 15.373812 11 6 0 4.522814 6.339689 1.157280 12 6 0 5.457085 7.928636 2.149182 13 6 0 4.960866 7.154018 4.513243 14 6 0 3.562654 6.916477 5.053998 15 6 0 2.450279 8.030525 4.955651 16 6 0 1.092427 7.559620 4.617344 17 6 0 0.153117 8.435561 4.211303 18 6 0 0.395690 9.854139 4.353581 19 6 0 1.685403 10.264657 4.333173 20 6 0 2.693476 9.394606 4.472771 21 6 0 3.119551 7.537862 6.307041 22 6 0 2.338268 6.871693 7.369264 23 6 0 1.066931 5.465426 8.879553 24 6 0 1.346011 6.720199 9.346121 25 6 0 0.942468 7.281829 10.650002 26 6 0 0.409318 6.470505 11.659570 27 6 0 0.024146 7.012982 12.874866 28 6 0 0.174521 8.386492 13.099243 29 6 0 0.712688 9.206918 12.101767 30 6 0 1.092251 8.653152 10.889191 31 6 0 -0.220877 8.953120 14.357190 32 1 0 4.143332 5.700723 0.373292 33 1 0 5.982900 8.833416 2.414364 34 1 0 0.856109 6.508078 4.713492 35 1 0 -0.443173 10.491885 4.627528 36 1 0 3.765455 8.310114 6.711939 37 1 0 0.508870 4.673435 9.356973 38 1 0 0.301196 5.402499 11.506955 39 1 0 -0.386358 6.377572 13.651155 40 1 0 0.829808 10.270154 12.277742 41 1 0 1.509381 9.282306 10.112194 42 1 0 5.360758 8.120034 4.807264 43 1 0 5.603797 6.363889 4.908943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228480 0.000000 3 F 5.950593 5.303857 0.000000 4 O 2.854386 4.920585 4.232122 0.000000 5 H 3.745881 5.078781 4.343249 0.978016 0.000000 6 N 7.611260 6.969483 4.047650 4.816625 4.108396 7 N 5.598050 5.956230 4.027217 2.744897 1.927710 8 N 5.648608 6.165719 2.987351 2.949670 2.510127 9 N 2.566248 5.587163 5.272655 4.211309 5.162829 10 N 9.354082 11.583805 12.167551 11.763936 12.726614 11 C 6.850020 6.455344 4.488438 4.014748 3.157102 12 C 6.914204 6.765999 3.022611 4.249018 3.759434 13 C 4.685923 6.135613 2.785955 2.416375 2.488790 14 C 3.358815 4.913290 2.985718 1.375207 1.905505 15 C 3.723412 3.689830 2.415123 2.490184 2.933922 16 C 3.612266 2.338420 3.611567 2.802333 3.143165 17 C 4.723012 1.343215 4.000011 4.126661 4.357125 18 C 5.640485 2.402910 3.561379 5.045277 5.310722 19 C 5.841325 3.592408 2.339892 4.874624 5.120014 20 C 5.124041 4.060786 1.350449 3.804004 4.058705 21 C 2.868269 4.871796 3.226403 2.398683 3.203569 22 C 1.742228 5.013254 4.640093 2.912946 3.868753 23 C 1.714196 6.004411 7.031336 4.523097 5.440828 24 C 2.542474 6.113691 6.599130 4.952429 5.915336 25 C 3.988977 7.097607 7.631180 6.409297 7.373584 26 C 4.704853 8.064026 8.979229 7.375097 8.331319 27 C 6.080096 9.111196 10.010569 8.709550 9.670588 28 C 6.765939 9.304880 9.876301 9.180385 10.144120 29 C 6.299483 8.492236 8.674902 8.434116 9.383750 30 C 4.982983 7.359419 7.469333 7.048863 7.997742 31 C 8.196719 10.547194 11.126956 10.608471 11.571623 32 H 7.363219 6.708853 5.453298 4.593672 3.651291 33 H 7.417435 7.262121 2.767180 4.940259 4.603740 34 H 3.020723 2.591199 4.492904 2.425332 2.778136 35 H 6.284632 2.660847 4.490306 6.026047 6.335021 36 H 3.733010 5.617670 2.997752 3.325844 4.055210 37 H 2.445793 6.605367 8.070467 5.293638 6.157270 38 H 4.432119 8.173921 9.336191 7.230795 8.160582 39 H 6.776666 9.925310 11.031992 9.501243 10.452833 40 H 7.123161 8.895768 8.799683 9.049852 9.978337 41 H 4.920463 6.860520 6.531154 6.602167 7.519022 42 H 5.269986 6.508339 2.254662 3.352163 3.524780 43 H 4.697977 6.961976 3.828265 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173342 6.618577 6.149647 0.000000 10 N 15.666125 14.235514 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400700 12 C 1.323167 2.200120 1.340179 7.188399 14.596602 13 C 3.609618 2.432535 1.452941 4.917626 12.381944 14 C 4.478352 2.869642 2.437466 3.778631 11.382375 15 C 4.910971 3.726991 3.281247 3.577889 10.926548 16 C 5.526704 4.201876 4.193125 3.978207 11.036140 17 C 6.100653 5.144124 5.121244 4.764439 11.226511 18 C 6.362683 5.813253 5.490804 5.029002 11.068804 19 C 5.631278 5.336062 4.736711 4.990874 11.295102 20 C 4.745823 4.253239 3.528897 4.469121 11.370673 21 C 5.770393 4.327598 3.756789 2.409108 9.955505 22 C 7.078238 5.392278 5.045499 1.301669 8.877460 23 C 9.190060 7.256635 7.183271 2.307292 7.767109 24 C 9.293234 7.566118 7.257008 1.377055 6.865374 25 C 10.618422 8.979257 8.586956 2.459699 5.389593 26 C 11.799286 10.040436 9.745722 3.737190 4.831676 27 C 13.031530 11.342202 10.983331 4.876923 3.509229 28 C 13.201562 11.689189 11.194523 5.074810 2.595169 29 C 12.166218 10.800929 10.209808 4.230108 3.509801 30 C 10.840770 9.427494 8.869343 2.846611 4.832445 31 C 14.558936 13.095019 12.565344 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146882 33 H 2.151106 3.228110 2.128626 7.335954 14.520230 34 H 5.849474 4.196329 4.458592 4.074372 11.136463 35 H 7.391651 6.893292 6.574814 5.479040 10.800935 36 H 6.017840 4.873644 4.030568 2.576300 9.735622 37 H 10.051809 8.035420 8.076327 3.350236 7.729768 38 H 11.846156 9.956010 9.789014 4.091128 5.632954 39 H 13.942807 12.180177 11.882102 5.839034 3.491947 40 H 12.479172 11.273896 10.588509 4.862952 3.493082 41 H 10.062335 8.801784 8.150163 2.480963 5.648330 42 H 3.934214 3.308020 2.069235 4.966932 12.171476 43 H 4.155961 2.792342 2.085205 5.149546 12.512100 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612657 1.517840 0.000000 15 C 4.645638 4.114309 2.695744 1.577388 0.000000 16 C 5.022732 5.027747 3.891037 2.589657 1.476470 17 C 5.728349 5.713265 4.984774 3.826577 2.448481 18 C 6.292921 5.846765 5.306315 4.376083 2.812364 19 C 5.791595 4.944937 4.520748 3.905633 2.442101 20 C 4.865334 3.896880 3.187935 2.689687 1.467322 21 C 5.470358 4.785872 2.599133 1.467167 1.586473 22 C 6.606362 6.171986 3.887748 2.619463 2.679733 23 C 8.505349 8.404687 6.089231 4.792605 4.887780 24 C 8.791700 8.375989 6.050792 4.834704 4.713023 25 C 10.189126 9.646972 7.336461 6.189840 5.937986 26 C 11.279896 10.865247 8.500221 7.333213 7.179256 27 C 12.569533 12.058008 9.711222 8.584657 8.344788 28 C 12.872744 12.166304 9.906941 8.852478 8.463089 29 C 11.938168 11.099426 8.935721 7.939741 7.447825 30 C 10.575017 9.796146 7.606990 6.570268 6.118726 31 C 14.267805 13.502752 11.269007 10.247557 9.817087 32 H 1.080241 3.137408 4.463141 4.870755 5.412248 33 H 3.151316 1.079551 2.875800 4.062008 4.425177 34 H 5.110746 5.455516 4.160093 2.758283 2.217626 35 H 7.344684 6.893873 6.352799 5.386285 3.812876 36 H 5.942256 4.881177 2.756778 2.175344 2.211878 37 H 9.280254 9.329170 7.031022 5.733448 5.866068 38 H 11.216780 10.978728 8.584424 7.387144 7.378662 39 H 13.423797 12.994114 10.615889 9.476087 9.294652 40 H 12.359268 11.379021 9.330776 8.420099 7.826549 41 H 9.895972 8.990348 6.913075 5.949658 5.389080 42 H 4.146584 2.666704 1.086070 2.177752 2.915633 43 H 3.904368 3.175884 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741352 4.074379 3.659009 2.644538 22 C 3.098133 4.146479 4.665076 4.599596 3.857581 23 C 4.748971 5.607969 6.340015 6.639631 6.124037 24 C 4.809394 5.543629 5.970774 6.148822 5.719935 25 C 6.040912 6.588704 6.823538 7.025065 6.759293 26 C 7.158614 7.707384 8.051499 8.348657 8.088128 27 C 8.344262 8.780529 8.990135 9.289440 9.131958 28 C 8.571399 8.888102 8.870711 9.091439 9.043088 29 C 7.672964 7.947801 7.781630 7.900382 7.884182 30 C 6.366465 6.747111 6.681450 6.777179 6.654632 31 C 9.926289 10.165962 10.063011 10.287612 10.314558 32 H 5.547568 6.175070 6.865740 6.523157 5.705487 33 H 5.512931 6.113399 6.001613 4.919224 3.920751 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393311 3.715560 2.709083 37 H 5.579846 6.384205 7.203224 7.608190 7.135641 38 H 7.262640 7.902400 8.425959 8.776089 8.434432 39 H 9.230048 9.676629 9.957058 10.306619 10.140542 40 H 8.130046 8.300065 7.946940 7.990509 8.072014 41 H 5.773636 6.113669 5.893126 5.864562 5.763487 42 H 4.309151 5.251119 5.278716 4.281636 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950446 3.765428 2.422063 30 C 5.133217 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295443 7.319362 9.048541 9.453889 10.879164 33 H 5.003016 6.456217 8.792541 8.603237 9.779525 34 H 2.953477 3.063027 4.299725 4.663288 5.987345 35 H 4.923415 5.325347 6.754659 6.300152 6.963811 36 H 1.085130 2.130258 4.480272 3.914136 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288243 4.840317 2.737434 2.738096 2.162747 39 H 8.220321 6.865121 5.070724 4.653150 3.404464 40 H 6.953963 6.157771 5.889764 4.632822 3.404749 41 H 4.484966 3.744566 4.035311 2.679169 2.147681 42 H 2.758852 4.154233 6.485941 6.219241 7.373023 43 H 3.082916 4.120040 6.095584 6.159891 7.451870 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912830 13.227966 13.598333 12.712980 11.340639 33 H 11.050883 12.175502 12.169785 11.034510 9.786401 34 H 6.960534 8.219192 8.620547 7.867078 6.541893 35 H 8.145419 8.963244 8.751239 7.671467 6.704245 36 H 6.255148 7.325410 7.327913 6.258905 4.971231 37 H 2.922555 4.252530 5.282345 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736077 9.783914 8.717548 7.449444 43 H 8.518506 9.747295 10.032397 9.151092 7.833144 31 32 33 34 35 31 C 0.000000 32 H 15.005793 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006950 5.504089 6.080886 0.000000 35 H 9.853099 7.879707 6.995930 4.191210 0.000000 36 H 8.646050 6.865141 4.864160 3.963007 5.178556 37 H 6.621964 9.745315 9.770889 5.004838 7.558333 38 H 4.582937 11.781740 11.257360 6.905169 8.589671 39 H 2.675690 14.045564 13.147779 9.024554 9.917492 40 H 2.676309 13.174789 11.220730 8.448182 7.758571 41 H 4.595884 10.705684 8.914621 6.104841 5.946185 42 H 11.092781 5.195700 2.573314 4.785296 6.272447 43 H 11.397383 4.810913 3.530610 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591471 2.279712 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590747 6.321167 4.956572 4.303199 0.000000 41 H 4.194850 4.776303 4.296273 4.955355 2.475330 42 H 2.491768 7.491309 8.824399 10.690179 8.997809 43 H 3.227706 6.971434 8.519132 10.597566 9.609842 41 42 43 41 H 0.000000 42 H 6.657798 0.000000 43 H 7.235691 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801336995 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459854980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000014 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2637 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1889 64. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001296 -0.000000246 -0.000000166 2 9 -0.000000246 -0.000001668 0.000000010 3 9 -0.000001175 0.000001156 0.000000087 4 8 0.000001089 0.000000646 -0.000000105 5 1 0.000001224 0.000000783 -0.000000104 6 7 0.000000058 0.000001919 0.000000053 7 7 0.000000732 0.000001447 -0.000000158 8 7 0.000000250 0.000001777 0.000000085 9 7 0.000000087 -0.000000170 -0.000000046 10 7 -0.000000958 -0.000001984 0.000000052 11 6 0.000000703 0.000001661 -0.000000118 12 6 -0.000000154 0.000002123 -0.000000123 13 6 0.000000233 0.000001680 0.000000021 14 6 0.000000327 0.000000873 -0.000000078 15 6 -0.000000250 0.000000241 0.000000073 16 6 -0.000000032 -0.000000465 0.000000003 17 6 -0.000000461 -0.000000987 0.000000076 18 6 -0.000001241 -0.000000874 0.000000103 19 6 -0.000001557 -0.000000161 0.000000102 20 6 -0.000001038 0.000000469 0.000000140 21 6 0.000000016 0.000000536 0.000000025 22 6 0.000000405 0.000000116 -0.000000014 23 6 0.000001210 -0.000000726 -0.000000110 24 6 0.000000485 -0.000000550 -0.000000038 25 6 0.000000175 -0.000000863 -0.000000011 26 6 0.000000585 -0.000001202 -0.000000072 27 6 0.000000277 -0.000001558 -0.000000078 28 6 -0.000000398 -0.000001463 -0.000000017 29 6 -0.000000775 -0.000001084 0.000000063 30 6 -0.000000524 -0.000000828 0.000000071 31 6 -0.000000777 -0.000001638 0.000000277 32 1 0.000001024 0.000001458 -0.000000097 33 1 -0.000000706 0.000002380 0.000000063 34 1 0.000000595 -0.000000620 -0.000000049 35 1 -0.000001635 -0.000001339 0.000000161 36 1 -0.000000404 0.000000910 0.000000023 37 1 0.000001639 -0.000001062 -0.000000133 38 1 0.000001177 -0.000001280 -0.000000137 39 1 0.000000638 -0.000001763 -0.000000063 40 1 -0.000001410 -0.000001028 0.000000186 41 1 -0.000000873 -0.000000550 0.000000118 42 1 -0.000000303 0.000001919 0.000000013 43 1 0.000000692 0.000002017 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 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 124 132 DE= 2.73D-11 DEPred=-3.32D-11 R=-8.21D-01 Trust test=-8.21D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00243 0.00356 0.00598 0.00903 0.01096 Eigenvalues --- 0.01290 0.01496 0.01585 0.01641 0.01817 Eigenvalues --- 0.01874 0.01941 0.02029 0.02067 0.02103 Eigenvalues --- 0.02122 0.02153 0.02164 0.02193 0.02212 Eigenvalues --- 0.02213 0.02225 0.02239 0.02283 0.02430 Eigenvalues --- 0.02463 0.02548 0.02600 0.02685 0.02743 Eigenvalues --- 0.03124 0.03560 0.04978 0.05297 0.05733 Eigenvalues --- 0.05888 0.05989 0.06251 0.07114 0.07174 Eigenvalues --- 0.07697 0.08340 0.09133 0.10211 0.12521 Eigenvalues --- 0.13128 0.14806 0.15719 0.15870 0.15969 Eigenvalues --- 0.15999 0.16004 0.16013 0.16047 0.16094 Eigenvalues --- 0.16694 0.17815 0.18361 0.19665 0.21197 Eigenvalues --- 0.21975 0.22485 0.22865 0.23042 0.23877 Eigenvalues --- 0.24175 0.24328 0.24545 0.24970 0.25009 Eigenvalues --- 0.25236 0.25327 0.26003 0.27090 0.27712 Eigenvalues --- 0.28766 0.29937 0.30778 0.31205 0.32412 Eigenvalues --- 0.32594 0.33197 0.34402 0.34804 0.35016 Eigenvalues --- 0.35067 0.35231 0.35248 0.35354 0.35424 Eigenvalues --- 0.35446 0.35502 0.35613 0.35775 0.35784 Eigenvalues --- 0.35988 0.36069 0.36664 0.40564 0.41504 Eigenvalues --- 0.42382 0.42546 0.43073 0.45857 0.46576 Eigenvalues --- 0.46707 0.47828 0.48418 0.48553 0.49947 Eigenvalues --- 0.50642 0.51181 0.51859 0.52494 0.53633 Eigenvalues --- 0.54829 0.56909 0.57439 0.58163 0.61348 Eigenvalues --- 0.64765 0.67226 1.28524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.14577898D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46418 0.53582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 -0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 0.00000 2.77284 R25 2.99800 0.00000 -0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 0.00000 -0.00000 2.54549 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 -0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 -0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 -0.00000 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0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.729516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727211 5.241089 7.313614 2 9 0 -1.081359 8.017135 3.886892 3 9 0 3.942447 9.708329 4.066148 4 8 0 3.113870 5.632731 4.849610 5 1 0 3.282127 5.418398 3.910319 6 7 0 5.206250 7.486945 0.927402 7 7 0 4.349414 6.049176 2.434146 8 7 0 4.957289 7.084206 3.061990 9 7 0 2.067185 7.504672 8.473890 10 7 0 -0.540580 9.411106 15.373822 11 6 0 4.522823 6.339689 1.157284 12 6 0 5.457091 7.928638 2.149187 13 6 0 4.960865 7.154024 4.513248 14 6 0 3.562653 6.916481 5.053999 15 6 0 2.450274 8.030524 4.955646 16 6 0 1.092424 7.559614 4.617336 17 6 0 0.153113 8.435551 4.211292 18 6 0 0.395681 9.854129 4.353568 19 6 0 1.685392 10.264652 4.333163 20 6 0 2.693468 9.394604 4.472765 21 6 0 3.119544 7.537867 6.307040 22 6 0 2.338261 6.871696 7.369263 23 6 0 1.066922 5.465430 8.879550 24 6 0 1.346006 6.720202 9.346121 25 6 0 0.942467 7.281830 10.650003 26 6 0 0.409304 6.470508 11.659566 27 6 0 0.024137 7.012984 12.874864 28 6 0 0.174531 8.386490 13.099249 29 6 0 0.712711 9.206915 12.101778 30 6 0 1.092268 8.653150 10.889200 31 6 0 -0.220863 8.953117 14.357199 32 1 0 4.143343 5.700722 0.373295 33 1 0 5.982905 8.833419 2.414369 34 1 0 0.856109 6.508071 4.713485 35 1 0 -0.443185 10.491873 4.627513 36 1 0 3.765445 8.310122 6.711937 37 1 0 0.508861 4.673439 9.356969 38 1 0 0.301167 5.402505 11.506944 39 1 0 -0.386377 6.377575 13.651149 40 1 0 0.829845 10.270148 12.277759 41 1 0 1.509408 9.282302 10.112207 42 1 0 5.360754 8.120041 4.807268 43 1 0 5.603797 6.363897 4.908950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228472 0.000000 3 F 5.950592 5.303857 0.000000 4 O 2.854387 4.920584 4.232122 0.000000 5 H 3.745881 5.078779 4.343249 0.978016 0.000000 6 N 7.611261 6.969485 4.047651 4.816626 4.108398 7 N 5.598050 5.956226 4.027214 2.744897 1.927710 8 N 5.648609 6.165718 2.987350 2.949671 2.510128 9 N 2.566248 5.587172 5.272656 4.211309 5.162829 10 N 9.354083 11.583831 12.167554 11.763935 12.726614 11 C 6.850020 6.455342 4.488436 4.014749 3.157104 12 C 6.914205 6.766002 3.022613 4.249019 3.759436 13 C 4.685925 6.135614 2.785956 2.416374 2.488791 14 C 3.358816 4.913290 2.985718 1.375207 1.905505 15 C 3.723409 3.689830 2.415123 2.490184 2.933920 16 C 3.612260 2.338420 3.611567 2.802333 3.143163 17 C 4.723005 1.343215 4.000011 4.126661 4.357124 18 C 5.640477 2.402911 3.561379 5.045277 5.310721 19 C 5.841320 3.592408 2.339891 4.874624 5.120013 20 C 5.124038 4.060786 1.350448 3.804004 4.058704 21 C 2.868269 4.871796 3.226403 2.398683 3.203569 22 C 1.742228 5.013256 4.640093 2.912946 3.868753 23 C 1.714196 6.004410 7.031335 4.523097 5.440828 24 C 2.542474 6.113699 6.599130 4.952429 5.915336 25 C 3.988977 7.097620 7.631181 6.409297 7.373584 26 C 4.704853 8.064030 8.979230 7.375097 8.331319 27 C 6.080096 9.111206 10.010571 8.709550 9.670588 28 C 6.765939 9.304902 9.876304 9.180385 10.144120 29 C 6.299484 8.492267 8.674904 8.434116 9.383750 30 C 4.982984 7.359449 7.469335 7.048862 7.997743 31 C 8.196720 10.547219 11.126959 10.608471 11.571623 32 H 7.363218 6.708848 5.453296 4.593673 3.651292 33 H 7.417437 7.262126 2.767185 4.940260 4.603741 34 H 3.020718 2.591199 4.492903 2.425331 2.778133 35 H 6.284623 2.660848 4.490306 6.026046 6.335019 36 H 3.733011 5.617670 2.997752 3.325844 4.055210 37 H 2.445793 6.605365 8.070466 5.293638 6.157270 38 H 4.432118 8.173914 9.336193 7.230796 8.160582 39 H 6.776666 9.925314 11.031993 9.501242 10.452833 40 H 7.123161 8.895808 8.799686 9.049851 9.978337 41 H 4.920464 6.860559 6.531157 6.602167 7.519023 42 H 5.269988 6.508340 2.254664 3.352163 3.524781 43 H 4.697981 6.961976 3.828266 2.595740 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173343 6.618576 6.149646 0.000000 10 N 15.666127 14.235513 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805131 15.400702 12 C 1.323168 2.200120 1.340179 7.188399 14.596601 13 C 3.609618 2.432535 1.452941 4.917624 12.381938 14 C 4.478353 2.869641 2.437466 3.778631 11.382374 15 C 4.910971 3.726988 3.281246 3.577893 10.926555 16 C 5.526705 4.201871 4.193124 3.978214 11.036155 17 C 6.100655 5.144120 5.121243 4.764447 11.226531 18 C 6.362685 5.813249 5.490803 5.029009 11.068823 19 C 5.631280 5.336058 4.736711 4.990879 11.295116 20 C 4.745824 4.253236 3.528897 4.469124 11.370681 21 C 5.770394 4.327596 3.756789 2.409107 9.955504 22 C 7.078239 5.392277 5.045499 1.301669 8.877460 23 C 9.190062 7.256635 7.183272 2.307292 7.767109 24 C 9.293235 7.566117 7.257008 1.377055 6.865374 25 C 10.618423 8.979256 8.586955 2.459699 5.389593 26 C 11.799288 10.040436 9.745722 3.737191 4.831676 27 C 13.031531 11.342202 10.983331 4.876923 3.509229 28 C 13.201563 11.689188 11.194521 5.074810 2.595169 29 C 12.166219 10.800928 10.209804 4.230107 3.509801 30 C 10.840771 9.427493 8.869340 2.846610 4.832445 31 C 14.558938 13.095018 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146885 33 H 2.151106 3.228110 2.128626 7.335955 14.520228 34 H 5.849474 4.196325 4.458591 4.074380 11.136478 35 H 7.391653 6.893288 6.574814 5.479046 10.800959 36 H 6.017840 4.873643 4.030568 2.576298 9.735618 37 H 10.051811 8.035420 8.076328 3.350236 7.729769 38 H 11.846158 9.956011 9.789016 4.091130 5.632954 39 H 13.942809 12.180177 11.882103 5.839034 3.491947 40 H 12.479173 11.273894 10.588504 4.862950 3.493082 41 H 10.062336 8.801782 8.150158 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966930 12.171469 43 H 4.155961 2.792343 2.085205 5.149542 12.512090 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612657 1.517839 0.000000 15 C 4.645636 4.114310 2.695744 1.577388 0.000000 16 C 5.022730 5.027749 3.891037 2.589657 1.476470 17 C 5.728347 5.713267 4.984774 3.826577 2.448481 18 C 6.292919 5.846768 5.306315 4.376082 2.812364 19 C 5.791593 4.944940 4.520748 3.905632 2.442101 20 C 4.865333 3.896882 3.187935 2.689686 1.467322 21 C 5.470358 4.785873 2.599133 1.467167 1.586474 22 C 6.606362 6.171987 3.887748 2.619463 2.679733 23 C 8.505350 8.404688 6.089231 4.792605 4.887779 24 C 8.791701 8.375990 6.050791 4.834704 4.713026 25 C 10.189127 9.646972 7.336459 6.189840 5.937990 26 C 11.279897 10.865248 8.500222 7.333213 7.179258 27 C 12.569534 12.058009 9.711221 8.584658 8.344791 28 C 12.872746 12.166304 9.906937 8.852478 8.463096 29 C 11.938170 11.099424 8.935713 7.939739 7.447833 30 C 10.575018 9.796144 7.606983 6.570266 6.118734 31 C 14.267807 13.502751 11.269002 10.247556 9.817094 32 H 1.080241 3.137408 4.463142 4.870755 5.412245 33 H 3.151316 1.079551 2.875800 4.062010 4.425180 34 H 5.110744 5.455517 4.160093 2.758283 2.217626 35 H 7.344682 6.893877 6.352799 5.386284 3.812875 36 H 5.942256 4.881177 2.756779 2.175344 2.211878 37 H 9.280254 9.329171 7.031023 5.733449 5.866067 38 H 11.216781 10.978731 8.584428 7.387146 7.378662 39 H 13.423797 12.994116 10.615889 9.476088 9.294654 40 H 12.359270 11.379018 9.330766 8.420097 7.826560 41 H 9.895974 8.990345 6.913066 5.949656 5.389091 42 H 4.146584 2.666704 1.086070 2.177752 2.915634 43 H 3.904368 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353625 0.000000 20 C 2.439555 2.727922 2.346315 1.338913 0.000000 21 C 2.639088 3.741352 4.074378 3.659008 2.644538 22 C 3.098134 4.146480 4.665076 4.599596 3.857581 23 C 4.748971 5.607968 6.340012 6.639628 6.124036 24 C 4.809399 5.543635 5.970779 6.148825 5.719937 25 C 6.040921 6.588715 6.823547 7.025072 6.759296 26 C 7.158617 7.707387 8.051501 8.348659 8.088130 27 C 8.344268 8.780537 8.990141 9.289444 9.131961 28 C 8.571412 8.888119 8.870727 9.091450 9.043095 29 C 7.672982 7.947826 7.781655 7.900398 7.884191 30 C 6.366482 6.747135 6.681472 6.777194 6.654640 31 C 9.926303 10.165981 10.063030 10.287624 10.314565 32 H 5.547564 6.175066 6.865737 6.523153 5.705485 33 H 5.512935 6.113404 6.001619 4.919230 3.920756 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393310 3.715558 2.709083 37 H 5.579845 6.384202 7.203220 7.608187 7.135640 38 H 7.262638 7.902394 8.425953 8.776086 8.434432 39 H 9.230050 9.676632 9.957060 10.306621 10.140544 40 H 8.130069 8.300097 7.946972 7.990531 8.072025 41 H 5.773659 6.113700 5.893157 5.864583 5.763499 42 H 4.309152 5.251120 5.278717 4.281637 2.975032 43 H 4.676244 5.872685 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295442 7.319362 9.048542 9.453890 10.879165 33 H 5.003018 6.456219 8.792543 8.603238 9.779526 34 H 2.953478 3.063030 4.299726 4.663295 5.987355 35 H 4.923414 5.325346 6.754656 6.300156 6.963821 36 H 1.085130 2.130258 4.480272 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220321 6.865122 5.070723 4.653150 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485941 6.219239 7.373019 43 H 3.082917 4.120039 6.095584 6.159888 7.451865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912830 13.227967 13.598335 12.712983 11.340641 33 H 11.050885 12.175503 12.169784 11.034507 9.786399 34 H 6.960538 8.219199 8.620560 7.867096 6.541911 35 H 8.145421 8.963251 8.751259 7.671496 6.704271 36 H 6.255149 7.325409 7.327909 6.258898 4.971224 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736076 9.783909 8.717539 7.449435 43 H 8.518506 9.747293 10.032389 9.151079 7.833133 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458538 4.166984 0.000000 34 H 10.006964 5.504086 6.080889 0.000000 35 H 9.853120 7.879704 6.995936 4.191210 0.000000 36 H 8.646046 6.865141 4.864162 3.963008 5.178555 37 H 6.621966 9.745315 9.770890 5.004838 7.558328 38 H 4.582937 11.781740 11.257364 6.905167 8.589663 39 H 2.675690 14.045564 13.147781 9.024558 9.917493 40 H 2.676309 13.174793 11.220726 8.448204 7.758610 41 H 4.595884 10.705687 8.914617 6.104864 5.946222 42 H 11.092774 5.195700 2.573314 4.785297 6.272448 43 H 11.397373 4.810913 3.530608 4.753896 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591475 2.279708 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590737 6.321170 4.956572 4.303199 0.000000 41 H 4.194839 4.776306 4.296273 4.955355 2.475330 42 H 2.491768 7.491309 8.824403 10.690179 8.997796 43 H 3.227707 6.971434 8.519137 10.597566 9.609826 41 42 43 41 H 0.000000 42 H 6.657785 0.000000 43 H 7.235675 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799567356 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458085393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000004 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1387. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1387. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2496 1744. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001327 -0.000000285 -0.000000090 2 9 -0.000000276 -0.000001655 0.000000050 3 9 -0.000001116 0.000001150 0.000000076 4 8 0.000001113 0.000000670 -0.000000141 5 1 0.000001207 0.000000809 -0.000000077 6 7 0.000000015 0.000002113 0.000000006 7 7 0.000000868 0.000001359 -0.000000076 8 7 0.000000265 0.000001785 -0.000000181 9 7 0.000000069 -0.000000100 -0.000000044 10 7 -0.000001005 -0.000001930 0.000000131 11 6 0.000000636 0.000001605 0.000000009 12 6 -0.000000165 0.000002121 0.000000010 13 6 0.000000235 0.000001724 -0.000000042 14 6 0.000000276 0.000000674 -0.000000058 15 6 -0.000000211 0.000000330 0.000000085 16 6 -0.000000007 -0.000000511 0.000000012 17 6 -0.000000419 -0.000001016 0.000000043 18 6 -0.000001253 -0.000000772 0.000000163 19 6 -0.000001651 -0.000000077 0.000000150 20 6 -0.000001053 0.000000332 0.000000063 21 6 0.000000038 0.000000596 -0.000000068 22 6 0.000000400 0.000000080 0.000000001 23 6 0.000001216 -0.000000773 -0.000000108 24 6 0.000000500 -0.000000593 -0.000000081 25 6 0.000000190 -0.000000881 0.000000007 26 6 0.000000693 -0.000001280 -0.000000015 27 6 0.000000393 -0.000001465 0.000000034 28 6 -0.000000441 -0.000001413 0.000000079 29 6 -0.000000967 -0.000001067 0.000000119 30 6 -0.000000615 -0.000000771 0.000000048 31 6 -0.000000704 -0.000001787 -0.000000024 32 1 0.000001029 0.000001445 -0.000000099 33 1 -0.000000727 0.000002350 0.000000048 34 1 0.000000609 -0.000000574 -0.000000057 35 1 -0.000001613 -0.000001364 0.000000153 36 1 -0.000000412 0.000000897 0.000000044 37 1 0.000001640 -0.000001045 -0.000000149 38 1 0.000001294 -0.000001278 -0.000000090 39 1 0.000000748 -0.000001786 -0.000000051 40 1 -0.000001529 -0.000001031 0.000000114 41 1 -0.000000972 -0.000000523 0.000000065 42 1 -0.000000313 0.000001906 0.000000010 43 1 0.000000688 0.000002032 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000069 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 133 DE= -3.05D-11 DEPred=-2.73D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00293 0.00355 0.00623 0.00892 0.01101 Eigenvalues --- 0.01288 0.01497 0.01585 0.01622 0.01817 Eigenvalues --- 0.01874 0.01940 0.02035 0.02066 0.02103 Eigenvalues --- 0.02122 0.02153 0.02163 0.02187 0.02209 Eigenvalues --- 0.02213 0.02229 0.02244 0.02302 0.02426 Eigenvalues --- 0.02460 0.02552 0.02607 0.02669 0.02722 Eigenvalues --- 0.03146 0.03534 0.04433 0.05296 0.05515 Eigenvalues --- 0.05740 0.06124 0.06187 0.07008 0.07573 Eigenvalues --- 0.07781 0.08339 0.09130 0.10210 0.12550 Eigenvalues --- 0.13124 0.14798 0.15724 0.15870 0.15968 Eigenvalues --- 0.15999 0.16004 0.16013 0.16046 0.16093 Eigenvalues --- 0.16671 0.17803 0.18348 0.19774 0.21201 Eigenvalues --- 0.21974 0.22484 0.22866 0.23043 0.23878 Eigenvalues --- 0.24200 0.24320 0.24546 0.24967 0.25012 Eigenvalues --- 0.25206 0.25314 0.26003 0.27060 0.27720 Eigenvalues --- 0.28719 0.29922 0.30769 0.31200 0.32410 Eigenvalues --- 0.32650 0.33212 0.34404 0.34803 0.35016 Eigenvalues --- 0.35061 0.35230 0.35249 0.35354 0.35424 Eigenvalues --- 0.35450 0.35502 0.35614 0.35765 0.35783 Eigenvalues --- 0.35986 0.36069 0.36673 0.40498 0.41423 Eigenvalues --- 0.42391 0.42550 0.43140 0.45858 0.46570 Eigenvalues --- 0.46703 0.47833 0.48428 0.48553 0.49944 Eigenvalues --- 0.50609 0.51214 0.51822 0.52493 0.53528 Eigenvalues --- 0.54830 0.56914 0.57377 0.58156 0.61342 Eigenvalues --- 0.64782 0.67185 1.28542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.35861035D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58282 0.41718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 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0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.115399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727222 5.241084 7.313618 2 9 0 -1.081357 8.017143 3.886904 3 9 0 3.942453 9.708327 4.066151 4 8 0 3.113869 5.632729 4.849608 5 1 0 3.282124 5.418398 3.910316 6 7 0 5.206242 7.486947 0.927398 7 7 0 4.349407 6.049177 2.434142 8 7 0 4.957286 7.084204 3.061986 9 7 0 2.067190 7.504670 8.473891 10 7 0 -0.540596 9.411111 15.373813 11 6 0 4.522813 6.339693 1.157280 12 6 0 5.457088 7.928637 2.149183 13 6 0 4.960866 7.154020 4.513244 14 6 0 3.562655 6.916477 5.053998 15 6 0 2.450278 8.030524 4.955651 16 6 0 1.092427 7.559617 4.617344 17 6 0 0.153116 8.435556 4.211301 18 6 0 0.395687 9.854134 4.353577 19 6 0 1.685399 10.264654 4.333170 20 6 0 2.693473 9.394604 4.472770 21 6 0 3.119550 7.537863 6.307042 22 6 0 2.338268 6.871693 7.369265 23 6 0 1.066931 5.465426 8.879554 24 6 0 1.346011 6.720199 9.346122 25 6 0 0.942469 7.281829 10.650003 26 6 0 0.409310 6.470507 11.659567 27 6 0 0.024138 7.012984 12.874864 28 6 0 0.174523 8.386492 13.099244 29 6 0 0.712698 9.206917 12.101771 30 6 0 1.092260 8.653151 10.889195 31 6 0 -0.220876 8.953120 14.357191 32 1 0 4.143330 5.700728 0.373292 33 1 0 5.982905 8.833416 2.414365 34 1 0 0.856110 6.508074 4.713493 35 1 0 -0.443178 10.491879 4.627523 36 1 0 3.765454 8.310116 6.711939 37 1 0 0.508871 4.673435 9.356973 38 1 0 0.301181 5.402503 11.506949 39 1 0 -0.386372 6.377575 13.651150 40 1 0 0.829826 10.270152 12.277748 41 1 0 1.509397 9.282303 10.112201 42 1 0 5.360757 8.120037 4.807264 43 1 0 5.603798 6.363892 4.908943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228478 0.000000 3 F 5.950593 5.303857 0.000000 4 O 2.854387 4.920584 4.232122 0.000000 5 H 3.745881 5.078778 4.343248 0.978016 0.000000 6 N 7.611261 6.969483 4.047649 4.816626 4.108397 7 N 5.598050 5.956224 4.027213 2.744897 1.927710 8 N 5.648609 6.165717 2.987349 2.949671 2.510127 9 N 2.566248 5.587166 5.272655 4.211309 5.162829 10 N 9.354083 11.583810 12.167551 11.763936 12.726614 11 C 6.850020 6.455339 4.488435 4.014748 3.157103 12 C 6.914205 6.766001 3.022612 4.249019 3.759436 13 C 4.685923 6.135613 2.785955 2.416375 2.488791 14 C 3.358815 4.913290 2.985718 1.375207 1.905504 15 C 3.723411 3.689830 2.415123 2.490184 2.933921 16 C 3.612264 2.338420 3.611567 2.802333 3.143164 17 C 4.723011 1.343215 4.000011 4.126661 4.357123 18 C 5.640484 2.402910 3.561379 5.045277 5.310720 19 C 5.841324 3.592408 2.339892 4.874624 5.120012 20 C 5.124040 4.060786 1.350449 3.804004 4.058704 21 C 2.868269 4.871796 3.226403 2.398683 3.203569 22 C 1.742228 5.013255 4.640093 2.912947 3.868753 23 C 1.714196 6.004411 7.031336 4.523097 5.440828 24 C 2.542474 6.113693 6.599130 4.952429 5.915336 25 C 3.988977 7.097609 7.631180 6.409297 7.373584 26 C 4.704854 8.064023 8.979229 7.375097 8.331320 27 C 6.080096 9.111195 10.010569 8.709551 9.670589 28 C 6.765939 9.304884 9.876301 9.180385 10.144120 29 C 6.299483 8.492245 8.674902 8.434116 9.383749 30 C 4.982983 7.359429 7.469333 7.048863 7.997742 31 C 8.196720 10.547198 11.126956 10.608471 11.571623 32 H 7.363218 6.708845 5.453294 4.593672 3.651291 33 H 7.417437 7.262126 2.767184 4.940260 4.603741 34 H 3.020721 2.591199 4.492904 2.425332 2.778135 35 H 6.284631 2.660847 4.490306 6.026047 6.335019 36 H 3.733010 5.617671 2.997752 3.325844 4.055210 37 H 2.445793 6.605366 8.070466 5.293638 6.157270 38 H 4.432119 8.173912 9.336192 7.230797 8.160583 39 H 6.776666 9.925305 11.031992 9.501243 10.452833 40 H 7.123161 8.895781 8.799683 9.049851 9.978336 41 H 4.920463 6.860536 6.531154 6.602167 7.519022 42 H 5.269986 6.508339 2.254662 3.352163 3.524781 43 H 4.697979 6.961976 3.828265 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173342 6.618575 6.149647 0.000000 10 N 15.666125 14.235513 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400699 12 C 1.323167 2.200120 1.340179 7.188399 14.596602 13 C 3.609618 2.432535 1.452941 4.917626 12.381943 14 C 4.478353 2.869640 2.437466 3.778631 11.382375 15 C 4.910971 3.726987 3.281246 3.577889 10.926548 16 C 5.526704 4.201871 4.193124 3.978208 11.036142 17 C 6.100652 5.144118 5.121242 4.764441 11.226515 18 C 6.362682 5.813246 5.490802 5.029005 11.068807 19 C 5.631277 5.336056 4.736709 4.990876 11.295105 20 C 4.745822 4.253235 3.528896 4.469122 11.370674 21 C 5.770394 4.327596 3.756789 2.409108 9.955505 22 C 7.078239 5.392277 5.045499 1.301669 8.877460 23 C 9.190061 7.256634 7.183272 2.307292 7.767109 24 C 9.293234 7.566117 7.257008 1.377055 6.865374 25 C 10.618422 8.979255 8.586956 2.459699 5.389593 26 C 11.799287 10.040436 9.745723 3.737191 4.831676 27 C 13.031530 11.342202 10.983332 4.876923 3.509229 28 C 13.201562 11.689188 11.194522 5.074810 2.595169 29 C 12.166217 10.800927 10.209806 4.230107 3.509801 30 C 10.840770 9.427492 8.869341 2.846611 4.832445 31 C 14.558936 13.095017 12.565344 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554781 16.146881 33 H 2.151106 3.228110 2.128626 7.335955 14.520230 34 H 5.849475 4.196326 4.458592 4.074373 11.136465 35 H 7.391650 6.893286 6.574812 5.479043 10.800940 36 H 6.017839 4.873642 4.030568 2.576299 9.735622 37 H 10.051810 8.035420 8.076327 3.350236 7.729769 38 H 11.846158 9.956011 9.789016 4.091130 5.632954 39 H 13.942808 12.180177 11.882104 5.839034 3.491947 40 H 12.479171 11.273893 10.588506 4.862951 3.493083 41 H 10.062334 8.801781 8.150159 2.480962 5.648330 42 H 3.934214 3.308020 2.069235 4.966931 12.171475 43 H 4.155961 2.792344 2.085205 5.149546 12.512099 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612658 1.517840 0.000000 15 C 4.645636 4.114310 2.695744 1.577388 0.000000 16 C 5.022729 5.027749 3.891037 2.589657 1.476470 17 C 5.728345 5.713266 4.984773 3.826577 2.448481 18 C 6.292915 5.846766 5.306314 4.376083 2.812364 19 C 5.791590 4.944938 4.520748 3.905633 2.442101 20 C 4.865331 3.896881 3.187935 2.689687 1.467322 21 C 5.470357 4.785872 2.599133 1.467167 1.586473 22 C 6.606361 6.171987 3.887748 2.619463 2.679732 23 C 8.505349 8.404688 6.089231 4.792605 4.887779 24 C 8.791700 8.375990 6.050792 4.834704 4.713023 25 C 10.189125 9.646973 7.336461 6.189840 5.937986 26 C 11.279896 10.865248 8.500223 7.333214 7.179255 27 C 12.569533 12.058009 9.711223 8.584658 8.344787 28 C 12.872743 12.166305 9.906941 8.852478 8.463090 29 C 11.938167 11.099425 8.935718 7.939740 7.447826 30 C 10.575015 9.796145 7.606988 6.570267 6.118727 31 C 14.267804 13.502752 11.269007 10.247557 9.817087 32 H 1.080241 3.137408 4.463141 4.870754 5.412245 33 H 3.151316 1.079551 2.875800 4.062010 4.425180 34 H 5.110745 5.455518 4.160093 2.758283 2.217626 35 H 7.344678 6.893875 6.352799 5.386285 3.812876 36 H 5.942255 4.881177 2.756778 2.175344 2.211878 37 H 9.280254 9.329171 7.031022 5.733448 5.866067 38 H 11.216780 10.978731 8.584428 7.387145 7.378660 39 H 13.423797 12.994116 10.615891 9.476088 9.294650 40 H 12.359267 11.379019 9.330771 8.420098 7.826551 41 H 9.895970 8.990346 6.913071 5.949656 5.389083 42 H 4.146584 2.666704 1.086070 2.177752 2.915633 43 H 3.904369 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741352 4.074379 3.659009 2.644538 22 C 3.098133 4.146479 4.665077 4.599597 3.857582 23 C 4.748970 5.607969 6.340015 6.639630 6.124037 24 C 4.809394 5.543630 5.970776 6.148823 5.719935 25 C 6.040913 6.588706 6.823540 7.025067 6.759293 26 C 7.158612 7.707382 8.051497 8.348656 8.088128 27 C 8.344260 8.780528 8.990134 9.289439 9.131958 28 C 8.571400 8.888105 8.870715 9.091441 9.043089 29 C 7.672968 7.947808 7.781638 7.900387 7.884184 30 C 6.366470 6.747119 6.681458 6.777184 6.654634 31 C 9.926290 10.165965 10.063015 10.287614 10.314559 32 H 5.547563 6.175063 6.865733 6.523150 5.705482 33 H 5.512935 6.113404 6.001617 4.919229 3.920755 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393312 3.715560 2.709084 37 H 5.579845 6.384204 7.203223 7.608189 7.135641 38 H 7.262636 7.902394 8.425953 8.776086 8.434431 39 H 9.230044 9.676625 9.957054 10.306617 10.140541 40 H 8.130052 8.300075 7.946951 7.990517 8.072017 41 H 5.773644 6.113681 5.893139 5.864570 5.763491 42 H 4.309151 5.251118 5.278716 4.281636 2.975031 43 H 4.676244 5.872685 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295441 7.319361 9.048541 9.453888 10.879163 33 H 5.003018 6.456219 8.792543 8.603239 9.779527 34 H 2.953477 3.063027 4.299724 4.663288 5.987346 35 H 4.923416 5.325348 6.754659 6.300154 6.963814 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737433 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485941 6.219240 7.373022 43 H 3.082916 4.120040 6.095584 6.159891 7.451870 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912829 13.227965 13.598332 12.712978 11.340637 33 H 11.050885 12.175504 12.169786 11.034510 9.786401 34 H 6.960532 8.219190 8.620548 7.867082 6.541898 35 H 8.145417 8.963243 8.751244 7.671477 6.704255 36 H 6.255149 7.325410 7.327912 6.258902 4.971228 37 H 2.922554 4.252530 5.282346 5.303576 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613468 9.736078 9.783913 8.717544 7.449440 43 H 8.518509 9.747298 10.032396 9.151088 7.833141 31 32 33 34 35 31 C 0.000000 32 H 15.005792 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006951 5.504086 6.080890 0.000000 35 H 9.853103 7.879699 6.995934 4.191209 0.000000 36 H 8.646049 6.865140 4.864162 3.963007 5.178557 37 H 6.621965 9.745315 9.770890 5.004837 7.558332 38 H 4.582937 11.781739 11.257364 6.905164 8.589664 39 H 2.675690 14.045563 13.147782 9.024550 9.917488 40 H 2.676309 13.174788 11.220729 8.448188 7.758585 41 H 4.595884 10.705682 8.914619 6.104849 5.946201 42 H 11.092779 5.195700 2.573314 4.785296 6.272447 43 H 11.397382 4.810914 3.530608 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591474 2.279709 0.000000 39 H 8.314146 4.705901 2.453791 0.000000 40 H 6.590743 6.321169 4.956572 4.303199 0.000000 41 H 4.194845 4.776305 4.296273 4.955355 2.475330 42 H 2.491768 7.491309 8.824403 10.690181 8.997803 43 H 3.227706 6.971434 8.519138 10.597571 9.609837 41 42 43 41 H 0.000000 42 H 6.657791 0.000000 43 H 7.235684 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801854949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8460372927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000003 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2662 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2153 376. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001282 -0.000000255 -0.000000129 2 9 -0.000000231 -0.000001671 0.000000012 3 9 -0.000001237 0.000001149 0.000000135 4 8 0.000001071 0.000000625 -0.000000080 5 1 0.000001219 0.000000773 -0.000000118 6 7 0.000000061 0.000002022 -0.000000076 7 7 0.000000921 0.000001552 -0.000000097 8 7 0.000000196 0.000001766 -0.000000057 9 7 0.000000098 -0.000000146 0.000000042 10 7 -0.000000970 -0.000001933 0.000000225 11 6 0.000000705 0.000001488 -0.000000049 12 6 -0.000000259 0.000002093 0.000000133 13 6 0.000000240 0.000001699 -0.000000081 14 6 0.000000349 0.000000930 -0.000000055 15 6 -0.000000247 0.000000255 -0.000000009 16 6 0.000000008 -0.000000484 -0.000000001 17 6 -0.000000546 -0.000000974 0.000000053 18 6 -0.000001274 -0.000000879 0.000000104 19 6 -0.000001447 -0.000000202 0.000000141 20 6 -0.000001019 0.000000523 0.000000093 21 6 0.000000038 0.000000543 0.000000070 22 6 0.000000385 0.000000086 -0.000000074 23 6 0.000001156 -0.000000689 -0.000000138 24 6 0.000000504 -0.000000620 -0.000000058 25 6 0.000000174 -0.000000877 -0.000000031 26 6 0.000000569 -0.000001225 -0.000000018 27 6 0.000000345 -0.000001316 0.000000004 28 6 -0.000000445 -0.000001384 0.000000207 29 6 -0.000000904 -0.000001205 0.000000253 30 6 -0.000000560 -0.000000764 0.000000084 31 6 -0.000000634 -0.000001868 -0.000000307 32 1 0.000001053 0.000001431 -0.000000138 33 1 -0.000000734 0.000002395 0.000000033 34 1 0.000000594 -0.000000643 -0.000000058 35 1 -0.000001647 -0.000001327 0.000000176 36 1 -0.000000397 0.000000915 0.000000015 37 1 0.000001639 -0.000001049 -0.000000147 38 1 0.000001210 -0.000001297 -0.000000134 39 1 0.000000701 -0.000001778 -0.000000088 40 1 -0.000001430 -0.000001049 0.000000139 41 1 -0.000000907 -0.000000536 0.000000081 42 1 -0.000000304 0.000001895 0.000000020 43 1 0.000000674 0.000002029 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000083 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 124 134 DE= -1.27D-11 DEPred=-1.12D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00269 0.00362 0.00618 0.00901 0.01086 Eigenvalues --- 0.01289 0.01501 0.01587 0.01644 0.01817 Eigenvalues --- 0.01872 0.01937 0.02023 0.02066 0.02102 Eigenvalues --- 0.02121 0.02153 0.02163 0.02192 0.02211 Eigenvalues --- 0.02213 0.02230 0.02236 0.02286 0.02431 Eigenvalues --- 0.02463 0.02551 0.02602 0.02685 0.02742 Eigenvalues --- 0.03083 0.03566 0.04943 0.05299 0.05705 Eigenvalues --- 0.05858 0.05942 0.06243 0.07106 0.07366 Eigenvalues --- 0.07647 0.08339 0.09132 0.10215 0.12530 Eigenvalues --- 0.13188 0.14801 0.15718 0.15870 0.15969 Eigenvalues --- 0.16000 0.16004 0.16013 0.16046 0.16092 Eigenvalues --- 0.16683 0.17822 0.18344 0.19697 0.21176 Eigenvalues --- 0.21976 0.22496 0.22864 0.23044 0.23879 Eigenvalues --- 0.24187 0.24341 0.24544 0.24969 0.25008 Eigenvalues --- 0.25254 0.25362 0.26005 0.27102 0.27708 Eigenvalues --- 0.28789 0.29921 0.30758 0.31185 0.32412 Eigenvalues --- 0.32638 0.33198 0.34405 0.34803 0.35014 Eigenvalues --- 0.35063 0.35230 0.35261 0.35355 0.35424 Eigenvalues --- 0.35456 0.35502 0.35614 0.35781 0.35806 Eigenvalues --- 0.35986 0.36068 0.36628 0.40482 0.41501 Eigenvalues --- 0.42412 0.42555 0.43213 0.45862 0.46566 Eigenvalues --- 0.46696 0.47829 0.48424 0.48548 0.49944 Eigenvalues --- 0.50610 0.51241 0.51897 0.52493 0.53616 Eigenvalues --- 0.54830 0.56914 0.57477 0.58150 0.61335 Eigenvalues --- 0.64774 0.67290 1.28556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.50738468D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58962 0.41038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 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-0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.454187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727201 5.241093 7.313610 2 9 0 -1.081360 8.017140 3.886884 3 9 0 3.942446 9.708330 4.066145 4 8 0 3.113866 5.632732 4.849609 5 1 0 3.282129 5.418398 3.910320 6 7 0 5.206257 7.486940 0.927405 7 7 0 4.349425 6.049169 2.434150 8 7 0 4.957291 7.084204 3.061993 9 7 0 2.067180 7.504674 8.473888 10 7 0 -0.540564 9.411100 15.373831 11 6 0 4.522836 6.339681 1.157288 12 6 0 5.457092 7.928637 2.149190 13 6 0 4.960863 7.154025 4.513251 14 6 0 3.562649 6.916482 5.053998 15 6 0 2.450271 8.030525 4.955643 16 6 0 1.092422 7.559616 4.617330 17 6 0 0.153111 8.435554 4.211285 18 6 0 0.395679 9.854133 4.353565 19 6 0 1.685390 10.264654 4.333161 20 6 0 2.693466 9.394606 4.472762 21 6 0 3.119538 7.537869 6.307039 22 6 0 2.338253 6.871699 7.369260 23 6 0 1.066913 5.465433 8.879547 24 6 0 1.346000 6.720204 9.346119 25 6 0 0.942465 7.281831 10.650003 26 6 0 0.409309 6.470507 11.659568 27 6 0 0.024146 7.012981 12.874868 28 6 0 0.174537 8.386488 13.099253 29 6 0 0.712709 9.206914 12.101780 30 6 0 1.092262 8.653151 10.889200 31 6 0 -0.220851 8.953112 14.357205 32 1 0 4.143363 5.700709 0.373299 33 1 0 5.982900 8.833422 2.414371 34 1 0 0.856107 6.508073 4.713476 35 1 0 -0.443186 10.491876 4.627510 36 1 0 3.765438 8.310124 6.711936 37 1 0 0.508851 4.673443 9.356966 38 1 0 0.301175 5.402503 11.506947 39 1 0 -0.386362 6.377571 13.651155 40 1 0 0.829841 10.270148 12.277760 41 1 0 1.509396 9.282305 10.112205 42 1 0 5.360751 8.120043 4.807270 43 1 0 5.603794 6.363899 4.908956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228470 0.000000 3 F 5.950592 5.303856 0.000000 4 O 2.854387 4.920586 4.232122 0.000000 5 H 3.745881 5.078784 4.343250 0.978016 0.000000 6 N 7.611260 6.969488 4.047652 4.816624 4.108396 7 N 5.598051 5.956238 4.027220 2.744898 1.927711 8 N 5.648609 6.165722 2.987352 2.949670 2.510127 9 N 2.566248 5.587176 5.272658 4.211309 5.162830 10 N 9.354083 11.583848 12.167558 11.763935 12.726615 11 C 6.850020 6.455353 4.488442 4.014749 3.157103 12 C 6.914204 6.766001 3.022611 4.249018 3.759434 13 C 4.685925 6.135615 2.785957 2.416375 2.488790 14 C 3.358816 4.913291 2.985718 1.375207 1.905505 15 C 3.723409 3.689830 2.415124 2.490183 2.933922 16 C 3.612260 2.338420 3.611567 2.802333 3.143167 17 C 4.723003 1.343215 4.000011 4.126662 4.357128 18 C 5.640474 2.402911 3.561379 5.045277 5.310725 19 C 5.841317 3.592408 2.339892 4.874624 5.120016 20 C 5.124037 4.060786 1.350448 3.804004 4.058707 21 C 2.868269 4.871796 3.226404 2.398683 3.203569 22 C 1.742228 5.013256 4.640095 2.912946 3.868754 23 C 1.714196 6.004412 7.031337 4.523097 5.440829 24 C 2.542474 6.113703 6.599133 4.952428 5.915337 25 C 3.988977 7.097628 7.631184 6.409297 7.373585 26 C 4.704853 8.064042 8.979233 7.375096 8.331319 27 C 6.080096 9.111221 10.010574 8.709549 9.670589 28 C 6.765939 9.304915 9.876307 9.180384 10.144121 29 C 6.299484 8.492276 8.674909 8.434116 9.383752 30 C 4.982984 7.359454 7.469339 7.048863 7.997745 31 C 8.196720 10.547233 11.126963 10.608470 11.571624 32 H 7.363219 6.708864 5.453302 4.593673 3.651292 33 H 7.417435 7.262120 2.767178 4.940258 4.603739 34 H 3.020718 2.591199 4.492903 2.425331 2.778136 35 H 6.284619 2.660848 4.490306 6.026046 6.335024 36 H 3.733011 5.617670 2.997753 3.325844 4.055210 37 H 2.445793 6.605367 8.070468 5.293638 6.157271 38 H 4.432118 8.173927 9.336194 7.230794 8.160581 39 H 6.776666 9.925331 11.031996 9.501241 10.452832 40 H 7.123161 8.895816 8.799691 9.049852 9.978339 41 H 4.920463 6.860560 6.531161 6.602168 7.519025 42 H 5.269988 6.508340 2.254664 3.352163 3.524780 43 H 4.697981 6.961977 3.828267 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618578 6.149646 0.000000 10 N 15.666128 14.235516 13.682916 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805133 15.400705 12 C 1.323167 2.200120 1.340179 7.188398 14.596599 13 C 3.609618 2.432535 1.452941 4.917622 12.381934 14 C 4.478352 2.869643 2.437466 3.778631 11.382373 15 C 4.910972 3.726994 3.281247 3.577895 10.926560 16 C 5.526706 4.201880 4.193126 3.978217 11.036165 17 C 6.100658 5.144132 5.121247 4.764450 11.226544 18 C 6.362691 5.813261 5.490808 5.029009 11.068834 19 C 5.631285 5.336069 4.736715 4.990879 11.295124 20 C 4.745827 4.253245 3.528900 4.469126 11.370686 21 C 5.770394 4.327599 3.756790 2.409107 9.955504 22 C 7.078239 5.392279 5.045499 1.301669 8.877460 23 C 9.190061 7.256637 7.183272 2.307292 7.767109 24 C 9.293235 7.566119 7.257007 1.377055 6.865373 25 C 10.618423 8.979258 8.586954 2.459699 5.389592 26 C 11.799287 10.040437 9.745720 3.737190 4.831676 27 C 13.031531 11.342203 10.983329 4.876923 3.509229 28 C 13.201564 11.689191 11.194520 5.074810 2.595169 29 C 12.166221 10.800932 10.209805 4.230107 3.509801 30 C 10.840773 9.427497 8.869341 2.846611 4.832444 31 C 14.558939 13.095020 12.565340 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146891 33 H 2.151106 3.228110 2.128627 7.335952 14.520223 34 H 5.849473 4.196331 4.458592 4.074384 11.136490 35 H 7.391660 6.893301 6.574818 5.479046 10.800971 36 H 6.017840 4.873645 4.030568 2.576297 9.735615 37 H 10.051810 8.035422 8.076327 3.350236 7.729769 38 H 11.846156 9.956011 9.789013 4.091129 5.632953 39 H 13.942808 12.180177 11.882100 5.839034 3.491947 40 H 12.479176 11.273899 10.588505 4.862951 3.493082 41 H 10.062339 8.801787 8.150160 2.480962 5.648330 42 H 3.934214 3.308021 2.069235 4.966929 12.171464 43 H 4.155961 2.792341 2.085204 5.149539 12.512080 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612656 1.517840 0.000000 15 C 4.645641 4.114308 2.695744 1.577387 0.000000 16 C 5.022736 5.027747 3.891038 2.589657 1.476471 17 C 5.728358 5.713267 4.984775 3.826577 2.448481 18 C 6.292931 5.846768 5.306316 4.376082 2.812364 19 C 5.791604 4.944940 4.520749 3.905632 2.442101 20 C 4.865340 3.896881 3.187936 2.689686 1.467322 21 C 5.470360 4.785872 2.599133 1.467167 1.586474 22 C 6.606364 6.171986 3.887747 2.619463 2.679734 23 C 8.505351 8.404686 6.089231 4.792605 4.887781 24 C 8.791703 8.375988 6.050789 4.834704 4.713028 25 C 10.189129 9.646971 7.336456 6.189840 5.937993 26 C 11.279899 10.865245 8.500217 7.333212 7.179261 27 C 12.569536 12.058006 9.711216 8.584657 8.344796 28 C 12.872749 12.166302 9.906933 8.852477 8.463100 29 C 11.938174 11.099424 8.935712 7.939740 7.447837 30 C 10.575022 9.796144 7.606982 6.570267 6.118737 31 C 14.267810 13.502749 11.268998 10.247555 9.817099 32 H 1.080241 3.137409 4.463141 4.870757 5.412252 33 H 3.151316 1.079551 2.875801 4.062007 4.425175 34 H 5.110747 5.455514 4.160093 2.758283 2.217626 35 H 7.344695 6.893878 6.352799 5.386284 3.812875 36 H 5.942257 4.881177 2.756778 2.175344 2.211878 37 H 9.280255 9.329170 7.031022 5.733449 5.866068 38 H 11.216780 10.978727 8.584422 7.387144 7.378665 39 H 13.423799 12.994112 10.615883 9.476087 9.294658 40 H 12.359275 11.379019 9.330765 8.420098 7.826564 41 H 9.895979 8.990347 6.913066 5.949657 5.389094 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904366 3.175884 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074376 3.659006 2.644538 22 C 3.098135 4.146479 4.665075 4.599595 3.857581 23 C 4.748973 5.607969 6.340012 6.639628 6.124037 24 C 4.809403 5.543638 5.970780 6.148826 5.719938 25 C 6.040927 6.588721 6.823551 7.025074 6.759300 26 C 7.158625 7.707396 8.051509 8.348663 8.088134 27 C 8.344277 8.780548 8.990150 9.289450 9.131966 28 C 8.571420 8.888129 8.870736 9.091456 9.043100 29 C 7.672989 7.947833 7.781660 7.900403 7.884195 30 C 6.366488 6.747140 6.681475 6.777196 6.654643 31 C 9.926312 10.165992 10.063039 10.287631 10.314570 32 H 5.547574 6.175081 6.865753 6.523168 5.705495 33 H 5.512929 6.113398 6.001613 4.919224 3.920750 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395213 4.393308 3.715556 2.709082 37 H 5.579847 6.384204 7.203220 7.608186 7.135641 38 H 7.262646 7.902404 8.425960 8.776091 8.434435 39 H 9.230060 9.676645 9.957070 10.306628 10.140549 40 H 8.130075 8.300103 7.946977 7.990535 8.072030 41 H 5.773662 6.113702 5.893156 5.864583 5.763501 42 H 4.309152 5.251120 5.278717 4.281636 2.975032 43 H 4.676245 5.872686 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475934 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768407 2.486316 1.400062 31 C 8.829852 7.727397 6.620194 5.705426 4.229637 32 H 6.295446 7.319365 9.048544 9.453893 10.879170 33 H 5.003015 6.456216 8.792541 8.603235 9.779522 34 H 2.953480 3.063033 4.299730 4.663300 5.987362 35 H 4.923411 5.325343 6.754654 6.300156 6.963824 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288243 4.840318 2.737434 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744566 4.035312 2.679169 2.147681 42 H 2.758853 4.154232 6.485941 6.219238 7.373017 43 H 3.082915 4.120038 6.095582 6.159884 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425928 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912834 13.227972 13.598341 12.712990 11.340648 33 H 11.050880 12.175498 12.169780 11.034505 9.786397 34 H 6.960548 8.219210 8.620570 7.867104 6.541918 35 H 8.145428 8.963260 8.751267 7.671501 6.704273 36 H 6.255146 7.325406 7.327907 6.258897 4.971224 37 H 2.922555 4.252530 5.282346 5.303576 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736071 9.783905 8.717537 7.449434 43 H 8.518498 9.747283 10.032381 9.151074 7.833129 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458534 4.166984 0.000000 34 H 10.006975 5.504092 6.080883 0.000000 35 H 9.853131 7.879722 6.995930 4.191210 0.000000 36 H 8.646043 6.865143 4.864159 3.963009 5.178551 37 H 6.621965 9.745317 9.770888 5.004842 7.558326 38 H 4.582936 11.781742 11.257359 6.905177 8.589671 39 H 2.675690 14.045568 13.147776 9.024569 9.917505 40 H 2.676308 13.174801 11.220724 8.448212 7.758614 41 H 4.595884 10.705694 8.914616 6.104868 5.946219 42 H 11.092770 5.195701 2.573314 4.785297 6.272447 43 H 11.397364 4.810911 3.530612 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591472 2.279710 0.000000 39 H 8.314142 4.705902 2.453791 0.000000 40 H 6.590737 6.321169 4.956572 4.303198 0.000000 41 H 4.194840 4.776304 4.296273 4.955355 2.475330 42 H 2.491768 7.491309 8.824398 10.690173 8.997795 43 H 3.227705 6.971433 8.519127 10.597555 9.609822 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235674 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796046872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454564997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000018 0.000009 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2317 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2820 1254. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001301 -0.000000290 -0.000000127 2 9 -0.000000267 -0.000001662 0.000000041 3 9 -0.000001169 0.000001144 0.000000090 4 8 0.000001141 0.000000688 -0.000000142 5 1 0.000001205 0.000000824 -0.000000067 6 7 -0.000000001 0.000002089 -0.000000031 7 7 0.000000805 0.000001380 -0.000000045 8 7 0.000000232 0.000001780 -0.000000075 9 7 0.000000078 -0.000000120 0.000000023 10 7 -0.000000995 -0.000001953 0.000000052 11 6 0.000000738 0.000001690 -0.000000026 12 6 -0.000000157 0.000002013 -0.000000121 13 6 0.000000226 0.000001734 -0.000000027 14 6 0.000000286 0.000000594 -0.000000053 15 6 -0.000000135 0.000000426 0.000000072 16 6 -0.000000025 -0.000000463 0.000000007 17 6 -0.000000446 -0.000001025 0.000000064 18 6 -0.000001292 -0.000000820 0.000000115 19 6 -0.000001561 -0.000000037 0.000000123 20 6 -0.000001047 0.000000261 0.000000131 21 6 0.000000003 0.000000620 -0.000000128 22 6 0.000000424 0.000000056 0.000000003 23 6 0.000001239 -0.000000732 -0.000000105 24 6 0.000000475 -0.000000571 -0.000000015 25 6 0.000000192 -0.000000857 -0.000000010 26 6 0.000000693 -0.000001264 -0.000000102 27 6 0.000000313 -0.000001647 -0.000000012 28 6 -0.000000414 -0.000001459 -0.000000045 29 6 -0.000000817 -0.000000965 -0.000000020 30 6 -0.000000583 -0.000000862 0.000000025 31 6 -0.000000776 -0.000001654 0.000000345 32 1 0.000001027 0.000001462 -0.000000069 33 1 -0.000000726 0.000002360 0.000000072 34 1 0.000000604 -0.000000604 -0.000000053 35 1 -0.000001628 -0.000001368 0.000000155 36 1 -0.000000425 0.000000887 0.000000056 37 1 0.000001629 -0.000001038 -0.000000157 38 1 0.000001236 -0.000001251 -0.000000098 39 1 0.000000692 -0.000001777 -0.000000045 40 1 -0.000001487 -0.000001017 0.000000153 41 1 -0.000000942 -0.000000533 0.000000108 42 1 -0.000000329 0.000001915 0.000000012 43 1 0.000000684 0.000002046 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000034 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 124 135 DE= -6.82D-12 DEPred=-1.45D-11 R= 4.69D-01 Trust test= 4.69D-01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00276 0.00362 0.00639 0.00899 0.01096 Eigenvalues --- 0.01290 0.01500 0.01587 0.01635 0.01818 Eigenvalues --- 0.01874 0.01941 0.02031 0.02066 0.02103 Eigenvalues --- 0.02122 0.02153 0.02163 0.02191 0.02211 Eigenvalues --- 0.02213 0.02230 0.02243 0.02294 0.02430 Eigenvalues --- 0.02462 0.02551 0.02603 0.02683 0.02733 Eigenvalues --- 0.03170 0.03549 0.04796 0.05298 0.05638 Eigenvalues --- 0.05741 0.06047 0.06225 0.07074 0.07446 Eigenvalues --- 0.07583 0.08341 0.09130 0.10213 0.12545 Eigenvalues --- 0.13156 0.14806 0.15724 0.15870 0.15969 Eigenvalues --- 0.16000 0.16004 0.16013 0.16046 0.16093 Eigenvalues --- 0.16680 0.17811 0.18357 0.19742 0.21199 Eigenvalues --- 0.21976 0.22491 0.22865 0.23044 0.23879 Eigenvalues --- 0.24193 0.24331 0.24544 0.24968 0.25010 Eigenvalues --- 0.25237 0.25328 0.26003 0.27085 0.27715 Eigenvalues --- 0.28754 0.29927 0.30767 0.31200 0.32411 Eigenvalues --- 0.32670 0.33204 0.34403 0.34805 0.35017 Eigenvalues --- 0.35060 0.35231 0.35251 0.35354 0.35424 Eigenvalues --- 0.35449 0.35502 0.35613 0.35777 0.35784 Eigenvalues --- 0.35987 0.36069 0.36678 0.40518 0.41389 Eigenvalues --- 0.42402 0.42551 0.43152 0.45858 0.46580 Eigenvalues --- 0.46716 0.47830 0.48421 0.48543 0.49944 Eigenvalues --- 0.50624 0.51223 0.51876 0.52493 0.53560 Eigenvalues --- 0.54827 0.56913 0.57406 0.58166 0.61344 Eigenvalues --- 0.64776 0.67153 1.28542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.25210466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.76303439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 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-0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.711106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727211 5.241089 7.313614 2 9 0 -1.081358 8.017140 3.886894 3 9 0 3.942449 9.708329 4.066148 4 8 0 3.113868 5.632731 4.849608 5 1 0 3.282128 5.418398 3.910318 6 7 0 5.206247 7.486944 0.927401 7 7 0 4.349417 6.049172 2.434146 8 7 0 4.957288 7.084204 3.061989 9 7 0 2.067186 7.504671 8.473890 10 7 0 -0.540581 9.411106 15.373821 11 6 0 4.522824 6.339686 1.157284 12 6 0 5.457088 7.928638 2.149185 13 6 0 4.960865 7.154023 4.513247 14 6 0 3.562652 6.916480 5.053998 15 6 0 2.450275 8.030525 4.955648 16 6 0 1.092425 7.559617 4.617338 17 6 0 0.153114 8.435554 4.211293 18 6 0 0.395683 9.854133 4.353571 19 6 0 1.685394 10.264654 4.333165 20 6 0 2.693470 9.394605 4.472767 21 6 0 3.119545 7.537866 6.307040 22 6 0 2.338262 6.871696 7.369263 23 6 0 1.066922 5.465430 8.879550 24 6 0 1.346006 6.720202 9.346121 25 6 0 0.942467 7.281830 10.650003 26 6 0 0.409308 6.470507 11.659567 27 6 0 0.024140 7.012982 12.874865 28 6 0 0.174529 8.386490 13.099248 29 6 0 0.712705 9.206915 12.101776 30 6 0 1.092263 8.653150 10.889198 31 6 0 -0.220864 8.953116 14.357198 32 1 0 4.143346 5.700717 0.373296 33 1 0 5.982899 8.833420 2.414367 34 1 0 0.856109 6.508074 4.713486 35 1 0 -0.443182 10.491877 4.627516 36 1 0 3.765447 8.310120 6.711938 37 1 0 0.508860 4.673439 9.356969 38 1 0 0.301175 5.402503 11.506947 39 1 0 -0.386371 6.377573 13.651151 40 1 0 0.829836 10.270149 12.277755 41 1 0 1.509400 9.282303 10.112204 42 1 0 5.360753 8.120041 4.807266 43 1 0 5.603797 6.363898 4.908950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950592 5.303857 0.000000 4 O 2.854387 4.920585 4.232122 0.000000 5 H 3.745882 5.078782 4.343250 0.978016 0.000000 6 N 7.611260 6.969483 4.047651 4.816624 4.108395 7 N 5.598050 5.956232 4.027218 2.744897 1.927709 8 N 5.648609 6.165719 2.987351 2.949670 2.510126 9 N 2.566248 5.587172 5.272656 4.211309 5.162830 10 N 9.354083 11.583828 12.167554 11.763936 12.726615 11 C 6.850019 6.455345 4.488439 4.014748 3.157102 12 C 6.914204 6.765999 3.022611 4.249018 3.759434 13 C 4.685925 6.135613 2.785955 2.416375 2.488790 14 C 3.358816 4.913290 2.985719 1.375207 1.905504 15 C 3.723410 3.689830 2.415123 2.490184 2.933922 16 C 3.612261 2.338420 3.611567 2.802334 3.143166 17 C 4.723006 1.343215 4.000011 4.126661 4.357126 18 C 5.640479 2.402911 3.561379 5.045277 5.310723 19 C 5.841320 3.592408 2.339892 4.874624 5.120015 20 C 5.124038 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871796 3.226403 2.398683 3.203569 22 C 1.742228 5.013256 4.640094 2.912947 3.868754 23 C 1.714196 6.004411 7.031336 4.523097 5.440829 24 C 2.542474 6.113698 6.599131 4.952429 5.915337 25 C 3.988977 7.097619 7.631182 6.409297 7.373584 26 C 4.704853 8.064031 8.979231 7.375097 8.331320 27 C 6.080096 9.111206 10.010571 8.709550 9.670589 28 C 6.765939 9.304899 9.876304 9.180385 10.144121 29 C 6.299484 8.492261 8.674905 8.434116 9.383751 30 C 4.982983 7.359443 7.469335 7.048863 7.997743 31 C 8.196720 10.547215 11.126959 10.608471 11.571624 32 H 7.363218 6.708854 5.453299 4.593671 3.651291 33 H 7.417435 7.262120 2.767180 4.940258 4.603739 34 H 3.020718 2.591199 4.492903 2.425332 2.778136 35 H 6.284625 2.660847 4.490306 6.026047 6.335022 36 H 3.733010 5.617671 2.997753 3.325844 4.055210 37 H 2.445793 6.605365 8.070466 5.293638 6.157271 38 H 4.432118 8.173917 9.336193 7.230796 8.160582 39 H 6.776666 9.925316 11.031994 9.501243 10.452833 40 H 7.123161 8.895800 8.799687 9.049852 9.978338 41 H 4.920463 6.860550 6.531157 6.602167 7.519024 42 H 5.269988 6.508338 2.254661 3.352163 3.524780 43 H 4.697982 6.961976 3.828265 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173342 6.618577 6.149647 0.000000 10 N 15.666126 14.235514 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400702 12 C 1.323167 2.200120 1.340179 7.188398 14.596600 13 C 3.609618 2.432535 1.452941 4.917624 12.381939 14 C 4.478352 2.869642 2.437466 3.778631 11.382374 15 C 4.910971 3.726992 3.281247 3.577892 10.926553 16 C 5.526704 4.201876 4.193125 3.978213 11.036152 17 C 6.100653 5.144126 5.121244 4.764446 11.226529 18 C 6.362685 5.813255 5.490804 5.029008 11.068820 19 C 5.631280 5.336064 4.736712 4.990879 11.295114 20 C 4.745824 4.253241 3.528898 4.469124 11.370680 21 C 5.770394 4.327598 3.756789 2.409107 9.955505 22 C 7.078238 5.392278 5.045499 1.301669 8.877460 23 C 9.190061 7.256635 7.183272 2.307292 7.767109 24 C 9.293234 7.566118 7.257008 1.377055 6.865374 25 C 10.618422 8.979257 8.586955 2.459699 5.389593 26 C 11.799287 10.040437 9.745722 3.737191 4.831676 27 C 13.031530 11.342203 10.983331 4.876923 3.509229 28 C 13.201562 11.689189 11.194521 5.074810 2.595169 29 C 12.166219 10.800929 10.209805 4.230107 3.509801 30 C 10.840771 9.427495 8.869341 2.846611 4.832445 31 C 14.558937 13.095019 12.565342 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554783 16.146886 33 H 2.151106 3.228110 2.128626 7.335953 14.520226 34 H 5.849473 4.196329 4.458592 4.074378 11.136476 35 H 7.391653 6.893294 6.574815 5.479046 10.800956 36 H 6.017840 4.873644 4.030568 2.576298 9.735619 37 H 10.051809 8.035421 8.076328 3.350236 7.729769 38 H 11.846157 9.956011 9.789015 4.091130 5.632954 39 H 13.942808 12.180177 11.882102 5.839034 3.491947 40 H 12.479173 11.273896 10.588505 4.862951 3.493083 41 H 10.062336 8.801784 8.150159 2.480962 5.648330 42 H 3.934214 3.308020 2.069235 4.966930 12.171470 43 H 4.155961 2.792342 2.085205 5.149542 12.512090 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612656 1.517840 0.000000 15 C 4.645639 4.114309 2.695744 1.577388 0.000000 16 C 5.022733 5.027747 3.891037 2.589657 1.476471 17 C 5.728351 5.713265 4.984774 3.826577 2.448481 18 C 6.292923 5.846765 5.306315 4.376083 2.812364 19 C 5.791598 4.944938 4.520748 3.905633 2.442101 20 C 4.865336 3.896880 3.187935 2.689687 1.467322 21 C 5.470358 4.785872 2.599132 1.467167 1.586473 22 C 6.606362 6.171986 3.887748 2.619463 2.679733 23 C 8.505350 8.404687 6.089232 4.792605 4.887779 24 C 8.791701 8.375989 6.050791 4.834704 4.713025 25 C 10.189127 9.646972 7.336459 6.189840 5.937989 26 C 11.279897 10.865247 8.500221 7.333213 7.179257 27 C 12.569534 12.058008 9.711220 8.584658 8.344790 28 C 12.872746 12.166303 9.906937 8.852478 8.463094 29 C 11.938170 11.099424 8.935715 7.939740 7.447831 30 C 10.575019 9.796144 7.606985 6.570267 6.118732 31 C 14.267807 13.502750 11.269002 10.247556 9.817092 32 H 1.080241 3.137408 4.463141 4.870755 5.412249 33 H 3.151316 1.079551 2.875800 4.062008 4.425176 34 H 5.110746 5.455515 4.160092 2.758283 2.217626 35 H 7.344687 6.893874 6.352799 5.386285 3.812876 36 H 5.942256 4.881177 2.756778 2.175344 2.211878 37 H 9.280254 9.329170 7.031023 5.733449 5.866067 38 H 11.216780 10.978729 8.584426 7.387145 7.378662 39 H 13.423797 12.994115 10.615888 9.476088 9.294653 40 H 12.359271 11.379018 9.330767 8.420098 7.826557 41 H 9.895975 8.990346 6.913068 5.949656 5.389088 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904368 3.175884 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741352 4.074378 3.659008 2.644538 22 C 3.098134 4.146480 4.665077 4.599596 3.857582 23 C 4.748971 5.607968 6.340013 6.639629 6.124036 24 C 4.809398 5.543634 5.970778 6.148825 5.719936 25 C 6.040919 6.588713 6.823546 7.025071 6.759296 26 C 7.158617 7.707388 8.051502 8.348659 8.088130 27 C 8.344267 8.780537 8.990141 9.289444 9.131961 28 C 8.571409 8.888116 8.870725 9.091448 9.043094 29 C 7.672978 7.947821 7.781650 7.900395 7.884189 30 C 6.366478 6.747130 6.681468 6.777191 6.654638 31 C 9.926300 10.165978 10.063027 10.287622 10.314564 32 H 5.547569 6.175072 6.865743 6.523160 5.705490 33 H 5.512930 6.113398 6.001612 4.919224 3.920750 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393311 3.715559 2.709083 37 H 5.579845 6.384202 7.203220 7.608187 7.135640 38 H 7.262639 7.902397 8.425956 8.776087 8.434432 39 H 9.230051 9.676633 9.957061 10.306622 10.140544 40 H 8.130063 8.300090 7.946965 7.990526 8.072023 41 H 5.773653 6.113693 5.893149 5.864578 5.763496 42 H 4.309150 5.251118 5.278715 4.281634 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137154 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295443 7.319362 9.048541 9.453890 10.879166 33 H 5.003016 6.456217 8.792541 8.603236 9.779524 34 H 2.953478 3.063029 4.299726 4.663293 5.987353 35 H 4.923414 5.325347 6.754657 6.300156 6.963820 36 H 1.085130 2.130257 4.480272 3.914134 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737433 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373020 43 H 3.082916 4.120039 6.095584 6.159888 7.451865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912830 13.227968 13.598336 12.712984 11.340642 33 H 11.050883 12.175501 12.169782 11.034507 9.786398 34 H 6.960538 8.219198 8.620558 7.867092 6.541907 35 H 8.145422 8.963251 8.751256 7.671491 6.704266 36 H 6.255148 7.325409 7.327909 6.258900 4.971225 37 H 2.922554 4.252530 5.282346 5.303576 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736075 9.783909 8.717540 7.449436 43 H 8.518505 9.747292 10.032389 9.151081 7.833134 31 32 33 34 35 31 C 0.000000 32 H 15.005797 0.000000 33 H 13.458537 4.166984 0.000000 34 H 10.006962 5.504089 6.080885 0.000000 35 H 9.853117 7.879711 6.995929 4.191210 0.000000 36 H 8.646046 6.865142 4.864160 3.963007 5.178556 37 H 6.621965 9.745315 9.770889 5.004838 7.558328 38 H 4.582937 11.781740 11.257362 6.905169 8.589666 39 H 2.675690 14.045565 13.147779 9.024558 9.917495 40 H 2.676309 13.174794 11.220725 8.448199 7.758602 41 H 4.595884 10.705688 8.914616 6.104859 5.946213 42 H 11.092775 5.195700 2.573314 4.785295 6.272446 43 H 11.397374 4.810913 3.530610 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591473 2.279709 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590739 6.321169 4.956572 4.303199 0.000000 41 H 4.194842 4.776305 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824401 10.690178 8.997798 43 H 3.227705 6.971435 8.519134 10.597565 9.609828 41 42 43 41 H 0.000000 42 H 6.657788 0.000000 43 H 7.235678 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799217805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457735860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000009 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2486 2436. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001307 -0.000000263 -0.000000132 2 9 -0.000000227 -0.000001661 0.000000019 3 9 -0.000001213 0.000001163 0.000000115 4 8 0.000001062 0.000000624 -0.000000071 5 1 0.000001223 0.000000768 -0.000000131 6 7 0.000000039 0.000001956 0.000000038 7 7 0.000000853 0.000001451 -0.000000148 8 7 0.000000221 0.000001804 0.000000001 9 7 0.000000060 -0.000000157 -0.000000007 10 7 -0.000000927 -0.000001993 0.000000103 11 6 0.000000739 0.000001579 -0.000000090 12 6 -0.000000228 0.000002144 -0.000000022 13 6 0.000000247 0.000001684 -0.000000025 14 6 0.000000327 0.000000942 -0.000000051 15 6 -0.000000278 0.000000233 0.000000003 16 6 0.000000011 -0.000000467 -0.000000006 17 6 -0.000000528 -0.000000998 0.000000043 18 6 -0.000001302 -0.000000895 0.000000128 19 6 -0.000001448 -0.000000187 0.000000129 20 6 -0.000001028 0.000000511 0.000000102 21 6 0.000000027 0.000000539 0.000000094 22 6 0.000000390 0.000000112 -0.000000074 23 6 0.000001169 -0.000000695 -0.000000130 24 6 0.000000507 -0.000000582 -0.000000034 25 6 0.000000155 -0.000000868 -0.000000000 26 6 0.000000649 -0.000001190 -0.000000064 27 6 0.000000368 -0.000001528 -0.000000030 28 6 -0.000000400 -0.000001467 0.000000039 29 6 -0.000000871 -0.000001084 0.000000065 30 6 -0.000000608 -0.000000834 0.000000043 31 6 -0.000000781 -0.000001663 0.000000131 32 1 0.000001054 0.000001428 -0.000000120 33 1 -0.000000732 0.000002400 0.000000049 34 1 0.000000594 -0.000000630 -0.000000061 35 1 -0.000001636 -0.000001324 0.000000182 36 1 -0.000000394 0.000000913 0.000000011 37 1 0.000001650 -0.000001059 -0.000000136 38 1 0.000001250 -0.000001293 -0.000000105 39 1 0.000000726 -0.000001773 -0.000000032 40 1 -0.000001475 -0.000001021 0.000000162 41 1 -0.000000943 -0.000000532 0.000000086 42 1 -0.000000296 0.000001900 0.000000013 43 1 0.000000687 0.000002014 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000058 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 124 136 DE= 3.50D-11 DEPred=-1.71D-12 R=-2.05D+01 Trust test=-2.05D+01 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00279 0.00364 0.00635 0.00898 0.01077 Eigenvalues --- 0.01288 0.01504 0.01587 0.01637 0.01818 Eigenvalues --- 0.01871 0.01935 0.02017 0.02066 0.02102 Eigenvalues --- 0.02120 0.02153 0.02163 0.02190 0.02210 Eigenvalues --- 0.02213 0.02228 0.02239 0.02290 0.02426 Eigenvalues --- 0.02462 0.02551 0.02604 0.02681 0.02726 Eigenvalues --- 0.03066 0.03566 0.04792 0.05299 0.05635 Eigenvalues --- 0.05774 0.05974 0.06222 0.07065 0.07579 Eigenvalues --- 0.07614 0.08339 0.09130 0.10219 0.12545 Eigenvalues --- 0.13201 0.14815 0.15722 0.15870 0.15969 Eigenvalues --- 0.16000 0.16004 0.16014 0.16046 0.16093 Eigenvalues --- 0.16678 0.17820 0.18337 0.19761 0.21167 Eigenvalues --- 0.21976 0.22497 0.22866 0.23044 0.23880 Eigenvalues --- 0.24203 0.24344 0.24545 0.24969 0.25008 Eigenvalues --- 0.25251 0.25382 0.26004 0.27098 0.27708 Eigenvalues --- 0.28809 0.29919 0.30754 0.31202 0.32412 Eigenvalues --- 0.32737 0.33199 0.34404 0.34804 0.35017 Eigenvalues --- 0.35061 0.35231 0.35269 0.35357 0.35424 Eigenvalues --- 0.35456 0.35502 0.35614 0.35782 0.35806 Eigenvalues --- 0.35988 0.36069 0.36657 0.40540 0.41397 Eigenvalues --- 0.42401 0.42551 0.43172 0.45858 0.46578 Eigenvalues --- 0.46715 0.47830 0.48429 0.48557 0.49944 Eigenvalues --- 0.50621 0.51269 0.51931 0.52493 0.53664 Eigenvalues --- 0.54830 0.56914 0.57598 0.58157 0.61346 Eigenvalues --- 0.64782 0.67262 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-7.36286151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.78890276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.355152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727177 5.241103 7.313601 2 9 0 -1.081364 8.017145 3.886860 3 9 0 3.942442 9.708333 4.066139 4 8 0 3.113858 5.632736 4.849608 5 1 0 3.282132 5.418397 3.910321 6 7 0 5.206279 7.486928 0.927414 7 7 0 4.349443 6.049158 2.434158 8 7 0 4.957297 7.084201 3.062002 9 7 0 2.067164 7.504680 8.473884 10 7 0 -0.540523 9.411085 15.373853 11 6 0 4.522864 6.339665 1.157296 12 6 0 5.457099 7.928634 2.149198 13 6 0 4.960858 7.154028 4.513259 14 6 0 3.562640 6.916487 5.053997 15 6 0 2.450263 8.030529 4.955634 16 6 0 1.092415 7.559620 4.617315 17 6 0 0.153106 8.435558 4.211267 18 6 0 0.395674 9.854137 4.353549 19 6 0 1.685386 10.264657 4.333149 20 6 0 2.693461 9.394610 4.472754 21 6 0 3.119522 7.537876 6.307035 22 6 0 2.338234 6.871707 7.369254 23 6 0 1.066893 5.465441 8.879540 24 6 0 1.345985 6.720210 9.346114 25 6 0 0.942458 7.281832 10.650003 26 6 0 0.409318 6.470504 11.659573 27 6 0 0.024167 7.012973 12.874878 28 6 0 0.174552 8.386481 13.099264 29 6 0 0.712708 9.206912 12.101785 30 6 0 1.092250 8.653153 10.889200 31 6 0 -0.220822 8.953101 14.357222 32 1 0 4.143403 5.700687 0.373308 33 1 0 5.982899 8.833423 2.414380 34 1 0 0.856100 6.508077 4.713459 35 1 0 -0.443192 10.491881 4.627493 36 1 0 3.765420 8.310131 6.711935 37 1 0 0.508831 4.673450 9.356959 38 1 0 0.301190 5.402500 11.506951 39 1 0 -0.386327 6.377560 13.651169 40 1 0 0.829836 10.270146 12.277766 41 1 0 1.509372 9.282310 10.112201 42 1 0 5.360744 8.120047 4.807278 43 1 0 5.603786 6.363903 4.908972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950593 5.303855 0.000000 4 O 2.854387 4.920587 4.232122 0.000000 5 H 3.745882 5.078792 4.343252 0.978016 0.000000 6 N 7.611260 6.969498 4.047656 4.816623 4.108394 7 N 5.598053 5.956255 4.027228 2.744900 1.927711 8 N 5.648609 6.165728 2.987355 2.949670 2.510125 9 N 2.566248 5.587185 5.272662 4.211309 5.162831 10 N 9.354083 11.583894 12.167569 11.763935 12.726618 11 C 6.850022 6.455371 4.488450 4.014749 3.157103 12 C 6.914203 6.766003 3.022611 4.249016 3.759431 13 C 4.685925 6.135617 2.785958 2.416375 2.488789 14 C 3.358817 4.913291 2.985718 1.375208 1.905506 15 C 3.723407 3.689830 2.415124 2.490183 2.933925 16 C 3.612258 2.338420 3.611566 2.802334 3.143172 17 C 4.722999 1.343215 4.000010 4.126663 4.357135 18 C 5.640469 2.402911 3.561379 5.045277 5.310732 19 C 5.841313 3.592407 2.339892 4.874623 5.120021 20 C 5.124036 4.060786 1.350449 3.804004 4.058710 21 C 2.868269 4.871795 3.226406 2.398683 3.203571 22 C 1.742228 5.013257 4.640097 2.912946 3.868755 23 C 1.714196 6.004420 7.031340 4.523097 5.440830 24 C 2.542474 6.113716 6.599137 4.952428 5.915338 25 C 3.988977 7.097651 7.631191 6.409296 7.373586 26 C 4.704853 8.064074 8.979239 7.375094 8.331319 27 C 6.080096 9.111259 10.010581 8.709547 9.670589 28 C 6.765940 9.304952 9.876316 9.180384 10.144123 29 C 6.299484 8.492305 8.674918 8.434117 9.383755 30 C 4.982983 7.359475 7.469348 7.048864 7.997748 31 C 8.196720 10.547276 11.126973 10.608470 11.571627 32 H 7.363222 6.708890 5.453313 4.593674 3.651293 33 H 7.417433 7.262115 2.767172 4.940256 4.603736 34 H 3.020718 2.591200 4.492902 2.425331 2.778140 35 H 6.284612 2.660849 4.490306 6.026045 6.335030 36 H 3.733012 5.617669 2.997755 3.325844 4.055210 37 H 2.445793 6.605376 8.070471 5.293639 6.157272 38 H 4.432118 8.173960 9.336198 7.230790 8.160579 39 H 6.776666 9.925374 11.032003 9.501239 10.452832 40 H 7.123161 8.895842 8.799702 9.049854 9.978344 41 H 4.920463 6.860571 6.531171 6.602170 7.519030 42 H 5.269989 6.508341 2.254666 3.352163 3.524779 43 H 4.697981 6.961979 3.828269 2.595741 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173345 6.618582 6.149646 0.000000 10 N 15.666133 14.235520 13.682913 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805138 15.400714 12 C 1.323167 2.200120 1.340179 7.188397 14.596597 13 C 3.609618 2.432535 1.452940 4.917619 12.381922 14 C 4.478353 2.869647 2.437466 3.778630 11.382372 15 C 4.910976 3.727004 3.281250 3.577900 10.926574 16 C 5.526710 4.201892 4.193129 3.978226 11.036192 17 C 6.100668 5.144149 5.121253 4.764458 11.226580 18 C 6.362704 5.813279 5.490815 5.029015 11.068869 19 C 5.631297 5.336084 4.736721 4.990883 11.295150 20 C 4.745834 4.253257 3.528904 4.469130 11.370703 21 C 5.770396 4.327604 3.756790 2.409107 9.955503 22 C 7.078240 5.392283 5.045499 1.301669 8.877460 23 C 9.190062 7.256639 7.183271 2.307292 7.767110 24 C 9.293237 7.566123 7.257006 1.377055 6.865374 25 C 10.618426 8.979262 8.586952 2.459699 5.389593 26 C 11.799287 10.040438 9.745715 3.737189 4.831676 27 C 13.031532 11.342204 10.983323 4.876922 3.509229 28 C 13.201568 11.689194 11.194517 5.074809 2.595169 29 C 12.166228 10.800938 10.209805 4.230108 3.509801 30 C 10.840779 9.427504 8.869342 2.846612 4.832445 31 C 14.558944 13.095024 12.565337 6.476609 1.159956 32 H 2.151139 2.100236 3.131392 8.554794 16.146906 33 H 2.151106 3.228111 2.128627 7.335948 14.520216 34 H 5.849474 4.196340 4.458593 4.074395 11.136518 35 H 7.391674 6.893319 6.574825 5.479049 10.801012 36 H 6.017842 4.873649 4.030569 2.576295 9.735609 37 H 10.051811 8.035424 8.076327 3.350236 7.729770 38 H 11.846153 9.956008 9.789005 4.091127 5.632954 39 H 13.942808 12.180176 11.882092 5.839032 3.491947 40 H 12.479185 11.273907 10.588507 4.862952 3.493083 41 H 10.062348 8.801796 8.150164 2.480964 5.648330 42 H 3.934215 3.308021 2.069235 4.966925 12.171452 43 H 4.155960 2.792337 2.085204 5.149531 12.512058 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054508 3.612654 1.517839 0.000000 15 C 4.645650 4.114308 2.695745 1.577386 0.000000 16 C 5.022748 5.027746 3.891039 2.589657 1.476471 17 C 5.728376 5.713269 4.984777 3.826577 2.448481 18 C 6.292951 5.846772 5.306317 4.376081 2.812363 19 C 5.791622 4.944944 4.520750 3.905630 2.442100 20 C 4.865353 3.896882 3.187937 2.689686 1.467322 21 C 5.470364 4.785871 2.599132 1.467167 1.586474 22 C 6.606367 6.171984 3.887746 2.619463 2.679735 23 C 8.505354 8.404685 6.089228 4.792606 4.887784 24 C 8.791707 8.375987 6.050785 4.834703 4.713034 25 C 10.189135 9.646969 7.336450 6.189840 5.938001 26 C 11.279902 10.865241 8.500207 7.333210 7.179271 27 C 12.569541 12.058002 9.711205 8.584654 8.344806 28 C 12.872756 12.166300 9.906924 8.852476 8.463112 29 C 11.938184 11.099425 8.935706 7.939740 7.447849 30 C 10.575031 9.796145 7.606979 6.570268 6.118747 31 C 14.267818 13.502747 11.268987 10.247555 9.817112 32 H 1.080241 3.137409 4.463142 4.870761 5.412264 33 H 3.151316 1.079551 2.875801 4.062004 4.425170 34 H 5.110754 5.455512 4.160093 2.758283 2.217626 35 H 7.344717 6.893882 6.352800 5.386282 3.812874 36 H 5.942261 4.881176 2.756777 2.175344 2.211879 37 H 9.280258 9.329169 7.031020 5.733450 5.866072 38 H 11.216780 10.978720 8.584409 7.387139 7.378672 39 H 13.423802 12.994106 10.615870 9.476083 9.294669 40 H 12.359287 11.379021 9.330761 8.420100 7.826575 41 H 9.895990 8.990351 6.913067 5.949660 5.389102 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904364 3.175886 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439556 2.727922 2.346316 1.338913 0.000000 21 C 2.639089 3.741350 4.074374 3.659004 2.644537 22 C 3.098138 4.146480 4.665073 4.599593 3.857582 23 C 4.748979 5.607975 6.340014 6.639630 6.124039 24 C 4.809413 5.543648 5.970787 6.148831 5.719943 25 C 6.040942 6.588739 6.823566 7.025086 6.759308 26 C 7.158644 7.707421 8.051530 8.348678 8.088144 27 C 8.344299 8.780577 8.990177 9.289469 9.131978 28 C 8.571443 8.888158 8.870763 9.091476 9.043113 29 C 7.673007 7.947856 7.781682 7.900420 7.884208 30 C 6.366503 6.747157 6.681490 6.777209 6.654654 31 C 9.926337 10.166025 10.063071 10.287655 10.314586 32 H 5.547590 6.175105 6.865780 6.523191 5.705511 33 H 5.512923 6.113394 6.001609 4.919220 3.920744 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160812 3.326640 36 H 3.477881 4.395211 4.393304 3.715553 2.709081 37 H 5.579854 6.384210 7.203223 7.608189 7.135644 38 H 7.262664 7.902429 8.425981 8.776104 8.434443 39 H 9.230085 9.676678 9.957101 10.306649 10.140562 40 H 8.130093 8.300125 7.946998 7.990553 8.072043 41 H 5.773672 6.113712 5.893164 5.864592 5.763510 42 H 4.309152 5.251121 5.278717 4.281636 2.975032 43 H 4.676245 5.872688 6.294018 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721071 3.028388 2.508343 1.400615 27 C 7.279651 5.973840 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492886 5.521990 4.950446 3.765428 2.422063 30 C 5.133217 4.137155 3.768406 2.486316 1.400062 31 C 8.829851 7.727397 6.620195 5.705426 4.229637 32 H 6.295452 7.319370 9.048549 9.453900 10.879179 33 H 5.003012 6.456213 8.792538 8.603231 9.779518 34 H 2.953481 3.063037 4.299739 4.663313 5.987379 35 H 4.923407 5.325340 6.754655 6.300162 6.963839 36 H 1.085130 2.130257 4.480271 3.914131 4.953272 37 H 4.931803 3.482818 1.080098 2.211372 2.943408 38 H 6.288239 4.840316 2.737435 2.738096 2.162747 39 H 8.220318 6.865120 5.070725 4.653150 3.404464 40 H 6.953963 6.157771 5.889764 4.632822 3.404749 41 H 4.484967 3.744567 4.035311 2.679169 2.147681 42 H 2.758853 4.154231 6.485939 6.219234 7.373011 43 H 3.082914 4.120034 6.095576 6.159875 7.451846 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912841 13.227981 13.598354 12.713004 11.340660 33 H 11.050872 12.175490 12.169774 11.034502 9.786395 34 H 6.960569 8.219234 8.620594 7.867124 6.541934 35 H 8.145452 8.963291 8.751298 7.671525 6.704288 36 H 6.255140 7.325399 7.327901 6.258894 4.971222 37 H 2.922556 4.252532 5.282347 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613452 9.736059 9.783895 8.717531 7.449431 43 H 8.518478 9.747262 10.032362 9.151060 7.833119 31 32 33 34 35 31 C 0.000000 32 H 15.005816 0.000000 33 H 13.458527 4.166984 0.000000 34 H 10.007001 5.504103 6.080877 0.000000 35 H 9.853168 7.879751 6.995926 4.191210 0.000000 36 H 8.646037 6.865148 4.864157 3.963010 5.178546 37 H 6.621966 9.745322 9.770885 5.004852 7.558328 38 H 4.582937 11.781745 11.257349 6.905198 8.589694 39 H 2.675690 14.045576 13.147766 9.024596 9.917540 40 H 2.676308 13.174817 11.220723 8.448231 7.758637 41 H 4.595884 10.705708 8.914617 6.104880 5.946225 42 H 11.092758 5.195701 2.573314 4.785297 6.272447 43 H 11.397343 4.810907 3.530616 4.753897 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591464 2.279714 0.000000 39 H 8.314134 4.705905 2.453792 0.000000 40 H 6.590735 6.321168 4.956572 4.303199 0.000000 41 H 4.194842 4.776302 4.296273 4.955355 2.475330 42 H 2.491768 7.491307 8.824385 10.690159 8.997791 43 H 3.227703 6.971427 8.519105 10.597530 9.609810 41 42 43 41 H 0.000000 42 H 6.657787 0.000000 43 H 7.235670 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258664 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8787381864 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8445900209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000040 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2458 1715. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2108. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1910 68. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001302 -0.000000372 -0.000000055 2 9 -0.000000264 -0.000001664 0.000000084 3 9 -0.000001151 0.000001127 0.000000096 4 8 0.000001174 0.000000717 -0.000000208 5 1 0.000001172 0.000000875 0.000000026 6 7 -0.000000038 0.000002390 -0.000000418 7 7 0.000000953 0.000001656 0.000000128 8 7 0.000000147 0.000001669 -0.000000396 9 7 0.000000120 -0.000000045 0.000000134 10 7 -0.000001095 -0.000001847 0.000000166 11 6 0.000000613 0.000001481 0.000000192 12 6 -0.000000048 0.000001759 0.000000347 13 6 0.000000273 0.000001804 -0.000000229 14 6 0.000000345 0.000000290 -0.000000077 15 6 0.000000042 0.000000545 0.000000138 16 6 -0.000000088 -0.000000488 0.000000002 17 6 -0.000000449 -0.000000983 0.000000038 18 6 -0.000001232 -0.000000743 0.000000107 19 6 -0.000001653 -0.000000013 0.000000174 20 6 -0.000001101 0.000000195 0.000000041 21 6 -0.000000071 0.000000697 -0.000000303 22 6 0.000000425 0.000000005 0.000000100 23 6 0.000001226 -0.000000755 -0.000000119 24 6 0.000000532 -0.000000647 -0.000000127 25 6 0.000000252 -0.000000858 -0.000000039 26 6 0.000000652 -0.000001362 -0.000000010 27 6 0.000000265 -0.000001368 0.000000114 28 6 -0.000000451 -0.000001406 0.000000005 29 6 -0.000000904 -0.000001038 0.000000241 30 6 -0.000000544 -0.000000772 0.000000082 31 6 -0.000000595 -0.000001936 -0.000000137 32 1 0.000000982 0.000001493 -0.000000101 33 1 -0.000000717 0.000002337 0.000000045 34 1 0.000000614 -0.000000630 -0.000000038 35 1 -0.000001623 -0.000001411 0.000000132 36 1 -0.000000439 0.000000886 0.000000100 37 1 0.000001612 -0.000001003 -0.000000197 38 1 0.000001209 -0.000001244 -0.000000119 39 1 0.000000667 -0.000001767 -0.000000128 40 1 -0.000001479 -0.000001066 0.000000111 41 1 -0.000000913 -0.000000526 0.000000103 42 1 -0.000000365 0.000001910 0.000000032 43 1 0.000000646 0.000002108 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000112 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 124 137 DE= -3.18D-11 DEPred=-1.36D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00279 0.00369 0.00641 0.00901 0.01104 Eigenvalues --- 0.01292 0.01508 0.01588 0.01639 0.01819 Eigenvalues --- 0.01875 0.01946 0.02036 0.02068 0.02103 Eigenvalues --- 0.02125 0.02154 0.02164 0.02192 0.02212 Eigenvalues --- 0.02213 0.02233 0.02249 0.02293 0.02436 Eigenvalues --- 0.02464 0.02551 0.02602 0.02684 0.02738 Eigenvalues --- 0.03363 0.03542 0.04925 0.05299 0.05642 Eigenvalues --- 0.05749 0.06056 0.06278 0.07123 0.07252 Eigenvalues --- 0.07583 0.08350 0.09130 0.10216 0.12551 Eigenvalues --- 0.13162 0.14801 0.15726 0.15871 0.15969 Eigenvalues --- 0.16000 0.16004 0.16013 0.16045 0.16092 Eigenvalues --- 0.16687 0.17813 0.18370 0.19738 0.21250 Eigenvalues --- 0.21977 0.22496 0.22867 0.23046 0.23881 Eigenvalues --- 0.24191 0.24340 0.24545 0.24968 0.25009 Eigenvalues --- 0.25238 0.25331 0.26003 0.27082 0.27722 Eigenvalues --- 0.28725 0.29926 0.30757 0.31201 0.32412 Eigenvalues --- 0.32676 0.33217 0.34406 0.34806 0.35018 Eigenvalues --- 0.35060 0.35230 0.35245 0.35354 0.35424 Eigenvalues --- 0.35451 0.35506 0.35613 0.35777 0.35787 Eigenvalues --- 0.35986 0.36067 0.36682 0.40497 0.41338 Eigenvalues --- 0.42416 0.42557 0.43250 0.45858 0.46584 Eigenvalues --- 0.46726 0.47827 0.48418 0.48532 0.49942 Eigenvalues --- 0.50614 0.51233 0.51873 0.52497 0.53432 Eigenvalues --- 0.54827 0.56916 0.57230 0.58171 0.61329 Eigenvalues --- 0.64766 0.67058 1.28551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.40586953D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79077102D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79013 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 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2.11020 A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 A46 2.12870 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 -0.00000 0.00000 0.00000 0.00000 1.92618 A48 1.94702 0.00000 0.00000 -0.00000 -0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 0.00000 0.00000 0.00000 0.00000 1.93173 A53 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 -0.00000 0.00000 0.00000 0.00000 2.24908 A55 1.99708 0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20778 -0.00000 0.00000 0.00000 0.00000 2.20778 A58 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A59 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00001 0.00001 3.13210 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 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1.28509 D78 -1.87337 0.00000 0.00000 0.00001 0.00001 -1.87336 D79 -2.66927 -0.00000 0.00000 0.00000 0.00000 -2.66927 D80 0.45545 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00001 -0.00001 3.13881 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95248 -0.00000 0.00000 -0.00004 -0.00004 -2.95252 D86 0.18971 -0.00000 0.00000 -0.00003 -0.00003 0.18968 D87 0.19966 -0.00000 0.00000 -0.00003 -0.00003 0.19962 D88 -2.94133 0.00000 0.00000 -0.00003 -0.00003 -2.94136 D89 -3.13200 0.00000 0.00000 0.00001 0.00001 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12039 D93 3.13400 -0.00000 0.00000 -0.00001 -0.00001 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.880605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727214 5.241089 7.313616 2 9 0 -1.081357 8.017121 3.886891 3 9 0 3.942443 9.708327 4.066144 4 8 0 3.113878 5.632728 4.849612 5 1 0 3.282133 5.418399 3.910320 6 7 0 5.206245 7.486951 0.927401 7 7 0 4.349407 6.049184 2.434147 8 7 0 4.957287 7.084211 3.061989 9 7 0 2.067192 7.504670 8.473893 10 7 0 -0.540585 9.411111 15.373819 11 6 0 4.522813 6.339698 1.157284 12 6 0 5.457090 7.928643 2.149185 13 6 0 4.960867 7.154029 4.513247 14 6 0 3.562657 6.916479 5.054000 15 6 0 2.450275 8.030521 4.955649 16 6 0 1.092426 7.559607 4.617339 17 6 0 0.153113 8.435540 4.211290 18 6 0 0.395677 9.854120 4.353564 19 6 0 1.685387 10.264645 4.333159 20 6 0 2.693465 9.394601 4.472763 21 6 0 3.119546 7.537867 6.307041 22 6 0 2.338266 6.871695 7.369265 23 6 0 1.066927 5.465429 8.879553 24 6 0 1.346011 6.720201 9.346123 25 6 0 0.942471 7.281830 10.650005 26 6 0 0.409286 6.470512 11.659560 27 6 0 0.024117 7.012989 12.874857 28 6 0 0.174530 8.386492 13.099249 29 6 0 0.712730 9.206912 12.101785 30 6 0 1.092290 8.653146 10.889209 31 6 0 -0.220866 8.953120 14.357197 32 1 0 4.143329 5.700733 0.373297 33 1 0 5.982908 8.833422 2.414367 34 1 0 0.856114 6.508063 4.713489 35 1 0 -0.443192 10.491862 4.627505 36 1 0 3.765446 8.310122 6.711938 37 1 0 0.508864 4.673438 9.356971 38 1 0 0.301132 5.402511 11.506933 39 1 0 -0.386414 6.377584 13.651135 40 1 0 0.829879 10.270143 12.277770 41 1 0 1.509445 9.282296 10.112221 42 1 0 5.360750 8.120049 4.807266 43 1 0 5.603804 6.363907 4.908949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950591 5.303856 0.000000 4 O 2.854389 4.920584 4.232121 0.000000 5 H 3.745882 5.078774 4.343245 0.978016 0.000000 6 N 7.611262 6.969476 4.047643 4.816626 4.108397 7 N 5.598048 5.956210 4.027203 2.744893 1.927707 8 N 5.648611 6.165712 2.987343 2.949670 2.510127 9 N 2.566248 5.587178 5.272658 4.211310 5.162830 10 N 9.354083 11.583832 12.167555 11.763937 12.726615 11 C 6.850017 6.455325 4.488425 4.014746 3.157101 12 C 6.914208 6.765999 3.022608 4.249020 3.759436 13 C 4.685928 6.135611 2.785952 2.416375 2.488792 14 C 3.358816 4.913290 2.985718 1.375207 1.905504 15 C 3.723406 3.689830 2.415123 2.490185 2.933920 16 C 3.612256 2.338420 3.611567 2.802334 3.143161 17 C 4.723001 1.343215 4.000010 4.126661 4.357119 18 C 5.640475 2.402911 3.561379 5.045278 5.310717 19 C 5.841317 3.592407 2.339892 4.874624 5.120009 20 C 5.124036 4.060785 1.350448 3.804004 4.058701 21 C 2.868270 4.871797 3.226404 2.398684 3.203568 22 C 1.742228 5.013258 4.640095 2.912948 3.868754 23 C 1.714195 6.004409 7.031336 4.523099 5.440829 24 C 2.542474 6.113701 6.599132 4.952430 5.915337 25 C 3.988977 7.097623 7.631183 6.409299 7.373584 26 C 4.704854 8.064019 8.979232 7.375100 8.331321 27 C 6.080097 9.111196 10.010573 8.709553 9.670590 28 C 6.765940 9.304903 9.876305 9.180386 10.144121 29 C 6.299484 8.492281 8.674906 8.434116 9.383750 30 C 4.982984 7.359465 7.469337 7.048863 7.997743 31 C 8.196720 10.547220 11.126960 10.608472 11.571624 32 H 7.363213 6.708826 5.453283 4.593668 3.651288 33 H 7.417441 7.262128 2.767187 4.940262 4.603742 34 H 3.020711 2.591199 4.492903 2.425332 2.778132 35 H 6.284621 2.660847 4.490306 6.026047 6.335016 36 H 3.733011 5.617672 2.997755 3.325844 4.055209 37 H 2.445793 6.605361 8.070466 5.293639 6.157271 38 H 4.432119 8.173892 9.336195 7.230800 8.160585 39 H 6.776665 9.925296 11.031995 9.501246 10.452835 40 H 7.123161 8.895830 8.799688 9.049851 9.978336 41 H 4.920464 6.860587 6.531159 6.602167 7.519023 42 H 5.269990 6.508336 2.254658 3.352163 3.524781 43 H 4.697989 6.961975 3.828262 2.595742 2.698408 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354616 0.000000 9 N 8.173342 6.618571 6.149646 0.000000 10 N 15.666124 14.235508 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805127 15.400696 12 C 1.323168 2.200120 1.340179 7.188400 14.596601 13 C 3.609618 2.432535 1.452941 4.917624 12.381939 14 C 4.478353 2.869636 2.437465 3.778631 11.382374 15 C 4.910970 3.726980 3.281244 3.577892 10.926552 16 C 5.526701 4.201860 4.193121 3.978215 11.036152 17 C 6.100647 5.144105 5.121237 4.764452 11.226532 18 C 6.362676 5.813234 5.490797 5.029015 11.068824 19 C 5.631271 5.336044 4.736704 4.990883 11.295116 20 C 4.745817 4.253224 3.528891 4.469127 11.370680 21 C 5.770393 4.327591 3.756788 2.409108 9.955504 22 C 7.078239 5.392273 5.045499 1.301669 8.877460 23 C 9.190062 7.256632 7.183273 2.307292 7.767110 24 C 9.293234 7.566114 7.257008 1.377055 6.865374 25 C 10.618422 8.979252 8.586955 2.459699 5.389593 26 C 11.799289 10.040435 9.745725 3.737192 4.831676 27 C 13.031532 11.342200 10.983334 4.876924 3.509229 28 C 13.201561 11.689184 11.194520 5.074810 2.595169 29 C 12.166216 10.800921 10.209801 4.230106 3.509801 30 C 10.840768 9.427487 8.869336 2.846608 4.832445 31 C 14.558936 13.095013 12.565341 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554776 16.146876 33 H 2.151106 3.228110 2.128626 7.335957 14.520230 34 H 5.849472 4.196316 4.458589 4.074380 11.136475 35 H 7.391644 6.893273 6.574807 5.479054 10.800961 36 H 6.017840 4.873639 4.030567 2.576297 9.735618 37 H 10.051810 8.035418 8.076328 3.350237 7.729770 38 H 11.846161 9.956012 9.789023 4.091133 5.632953 39 H 13.942810 12.180176 11.882107 5.839036 3.491947 40 H 12.479168 11.273886 10.588498 4.862948 3.493082 41 H 10.062332 8.801774 8.150151 2.480958 5.648329 42 H 3.934214 3.308020 2.069235 4.966928 12.171468 43 H 4.155961 2.792348 2.085206 5.149543 12.512093 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054500 3.612658 1.517839 0.000000 15 C 4.645629 4.114311 2.695743 1.577389 0.000000 16 C 5.022719 5.027749 3.891036 2.589657 1.476471 17 C 5.728331 5.713264 4.984771 3.826577 2.448482 18 C 6.292902 5.846764 5.306313 4.376084 2.812365 19 C 5.791578 4.944936 4.520745 3.905633 2.442101 20 C 4.865320 3.896879 3.187932 2.689687 1.467322 21 C 5.470353 4.785873 2.599133 1.467168 1.586472 22 C 6.606358 6.171988 3.887749 2.619464 2.679733 23 C 8.505347 8.404689 6.089234 4.792606 4.887777 24 C 8.791697 8.375991 6.050792 4.834704 4.713024 25 C 10.189122 9.646973 7.336460 6.189841 5.937988 26 C 11.279894 10.865252 8.500228 7.333216 7.179254 27 C 12.569531 12.058012 9.711227 8.584660 8.344787 28 C 12.872740 12.166304 9.906938 8.852478 8.463093 29 C 11.938163 11.099422 8.935710 7.939738 7.447833 30 C 10.575012 9.796142 7.606979 6.570265 6.118734 31 C 14.267801 13.502751 11.269003 10.247556 9.817091 32 H 1.080241 3.137408 4.463141 4.870750 5.412236 33 H 3.151315 1.079551 2.875799 4.062012 4.425185 34 H 5.110736 5.455518 4.160092 2.758283 2.217626 35 H 7.344665 6.893873 6.352797 5.386286 3.812876 36 H 5.942252 4.881178 2.756779 2.175345 2.211878 37 H 9.280251 9.329173 7.031026 5.733449 5.866064 38 H 11.216779 10.978738 8.584439 7.387150 7.378656 39 H 13.423794 12.994121 10.615898 9.476091 9.294648 40 H 12.359262 11.379013 9.330758 8.420094 7.826560 41 H 9.895967 8.990340 6.913056 5.949653 5.389094 42 H 4.146583 2.666704 1.086070 2.177751 2.915631 43 H 3.904371 3.175881 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741352 4.074380 3.659009 2.644538 22 C 3.098135 4.146482 4.665080 4.599598 3.857583 23 C 4.748968 5.607967 6.340013 6.639628 6.124036 24 C 4.809398 5.543637 5.970782 6.148827 5.719938 25 C 6.040920 6.588717 6.823550 7.025073 6.759298 26 C 7.158609 7.707379 8.051495 8.348654 8.088128 27 C 8.344261 8.780529 8.990135 9.289440 9.131959 28 C 8.571410 8.888120 8.870730 9.091450 9.043095 29 C 7.672987 7.947836 7.781667 7.900406 7.884194 30 C 6.366489 6.747148 6.681487 6.777203 6.654644 31 C 9.926301 10.165981 10.063031 10.287625 10.314565 32 H 5.547550 6.175045 6.865715 6.523135 5.705470 33 H 5.512939 6.113407 6.001621 4.919233 3.920759 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395215 4.393314 3.715561 2.709085 37 H 5.579841 6.384199 7.203219 7.608185 7.135639 38 H 7.262625 7.902378 8.425940 8.776078 8.434429 39 H 9.230039 9.676619 9.957048 10.306613 10.140541 40 H 8.130077 8.300114 7.946991 7.990543 8.072030 41 H 5.773672 6.113724 5.893183 5.864599 5.763506 42 H 4.309148 5.251115 5.278712 4.281631 2.975027 43 H 4.676245 5.872684 6.294016 5.558892 4.224386 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539548 1.475934 0.000000 26 C 6.093785 4.721074 3.028386 2.508344 1.400615 27 C 7.279656 5.973843 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492883 5.521988 4.950448 3.765429 2.422063 30 C 5.133213 4.137152 3.768408 2.486316 1.400062 31 C 8.829853 7.727398 6.620195 5.705426 4.229637 32 H 6.295436 7.319356 9.048536 9.453884 10.879159 33 H 5.003020 6.456222 8.792546 8.603241 9.779528 34 H 2.953477 3.063029 4.299723 4.663293 5.987353 35 H 4.923416 5.325351 6.754657 6.300161 6.963826 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288249 4.840321 2.737431 2.738097 2.162748 39 H 8.220324 6.865123 5.070722 4.653151 3.404464 40 H 6.953957 6.157768 5.889767 4.632822 3.404749 41 H 4.484959 3.744563 4.035315 2.679169 2.147681 42 H 2.758851 4.154232 6.485943 6.219239 7.373019 43 H 3.082917 4.120041 6.095590 6.159891 7.451868 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912824 13.227960 13.598328 12.712975 11.340634 33 H 11.050891 12.175509 12.169786 11.034506 9.786398 34 H 6.960529 8.219191 8.620558 7.867100 6.541916 35 H 8.145414 8.963244 8.751262 7.671513 6.704290 36 H 6.255153 7.325412 7.327908 6.258894 4.971218 37 H 2.922552 4.252529 5.282348 5.303580 4.304209 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392167 2.144481 1.083308 42 H 8.613473 9.736081 9.783908 8.717533 7.449428 43 H 8.518517 9.747303 10.032392 9.151075 7.833127 31 32 33 34 35 31 C 0.000000 32 H 15.005788 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006962 5.504074 6.080893 0.000000 35 H 9.853124 7.879681 6.995939 4.191209 0.000000 36 H 8.646045 6.865136 4.864165 3.963007 5.178559 37 H 6.621967 9.745310 9.770893 5.004833 7.558327 38 H 4.582936 11.781735 11.257374 6.905153 8.589647 39 H 2.675690 14.045558 13.147789 9.024545 9.917479 40 H 2.676309 13.174785 11.220722 8.448212 7.758635 41 H 4.595884 10.705680 8.914613 6.104876 5.946255 42 H 11.092774 5.195699 2.573314 4.785294 6.272444 43 H 11.397376 4.810917 3.530603 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591483 2.279702 0.000000 39 H 8.314150 4.705899 2.453790 0.000000 40 H 6.590730 6.321173 4.956572 4.303199 0.000000 41 H 4.194828 4.776309 4.296273 4.955355 2.475329 42 H 2.491767 7.491311 8.824415 10.690188 8.997785 43 H 3.227706 6.971441 8.519155 10.597581 9.609816 41 42 43 41 H 0.000000 42 H 6.657772 0.000000 43 H 7.235663 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8803567518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8462085462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000062 -0.000039 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001550 -0.000000312 -0.000000125 2 9 -0.000000238 -0.000001661 0.000000006 3 9 -0.000001197 0.000001272 0.000000074 4 8 0.000000992 0.000000650 0.000000233 5 1 0.000001235 0.000000724 -0.000000331 6 7 -0.000000334 0.000001992 0.000000209 7 7 0.000000792 0.000001439 -0.000000397 8 7 0.000000357 0.000001926 0.000000340 9 7 0.000000072 -0.000000285 -0.000000043 10 7 -0.000000950 -0.000001996 0.000000080 11 6 0.000000928 0.000001477 -0.000000313 12 6 0.000000017 0.000002056 -0.000000213 13 6 0.000000151 0.000001622 0.000000162 14 6 0.000000194 0.000001395 0.000000015 15 6 -0.000000463 -0.000000055 -0.000000320 16 6 0.000000175 -0.000000450 0.000000082 17 6 -0.000000626 -0.000000972 0.000000077 18 6 -0.000001330 -0.000001027 0.000000124 19 6 -0.000001356 -0.000000131 0.000000030 20 6 -0.000001087 0.000000589 0.000000339 21 6 0.000000185 0.000000290 0.000000300 22 6 0.000000183 0.000000257 -0.000000231 23 6 0.000001020 -0.000000570 -0.000000226 24 6 0.000000569 -0.000000502 0.000000092 25 6 0.000000138 -0.000000915 0.000000023 26 6 0.000000687 -0.000001098 -0.000000104 27 6 0.000000394 -0.000001451 -0.000000107 28 6 -0.000000416 -0.000001439 0.000000126 29 6 -0.000000927 -0.000001199 0.000000076 30 6 -0.000000624 -0.000000864 0.000000044 31 6 -0.000000775 -0.000001649 0.000000097 32 1 0.000001051 0.000001442 -0.000000136 33 1 -0.000000714 0.000002385 0.000000032 34 1 0.000000578 -0.000000589 -0.000000066 35 1 -0.000001641 -0.000001282 0.000000206 36 1 -0.000000347 0.000000929 -0.000000028 37 1 0.000001644 -0.000001097 -0.000000092 38 1 0.000001294 -0.000001339 -0.000000104 39 1 0.000000733 -0.000001788 0.000000004 40 1 -0.000001479 -0.000001009 0.000000164 41 1 -0.000000917 -0.000000543 0.000000063 42 1 -0.000000251 0.000001822 0.000000004 43 1 0.000000734 0.000001959 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000088 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 124 138 DE= 2.50D-11 DEPred=-3.88D-11 R=-6.45D-01 Trust test=-6.45D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00302 0.00371 0.00642 0.00900 0.01104 Eigenvalues --- 0.01289 0.01519 0.01590 0.01636 0.01820 Eigenvalues --- 0.01875 0.01944 0.02036 0.02068 0.02103 Eigenvalues --- 0.02125 0.02154 0.02163 0.02190 0.02210 Eigenvalues --- 0.02213 0.02232 0.02247 0.02297 0.02433 Eigenvalues --- 0.02462 0.02552 0.02602 0.02684 0.02740 Eigenvalues --- 0.03340 0.03579 0.04733 0.05299 0.05668 Eigenvalues --- 0.05755 0.06037 0.06244 0.07094 0.07407 Eigenvalues --- 0.07613 0.08344 0.09135 0.10220 0.12542 Eigenvalues --- 0.13188 0.14805 0.15714 0.15871 0.15968 Eigenvalues --- 0.16000 0.16004 0.16013 0.16045 0.16094 Eigenvalues --- 0.16692 0.17817 0.18344 0.19729 0.21213 Eigenvalues --- 0.21975 0.22497 0.22864 0.23048 0.23882 Eigenvalues --- 0.24191 0.24329 0.24546 0.24969 0.25012 Eigenvalues --- 0.25248 0.25365 0.26005 0.27105 0.27716 Eigenvalues --- 0.28773 0.29923 0.30763 0.31206 0.32412 Eigenvalues --- 0.32606 0.33199 0.34402 0.34803 0.35014 Eigenvalues --- 0.35061 0.35231 0.35255 0.35357 0.35424 Eigenvalues --- 0.35452 0.35503 0.35616 0.35782 0.35801 Eigenvalues --- 0.35987 0.36070 0.36634 0.40537 0.41571 Eigenvalues --- 0.42417 0.42553 0.43153 0.45862 0.46581 Eigenvalues --- 0.46699 0.47827 0.48416 0.48570 0.49946 Eigenvalues --- 0.50579 0.51218 0.51943 0.52498 0.53653 Eigenvalues --- 0.54848 0.56913 0.57434 0.58159 0.61318 Eigenvalues --- 0.64762 0.67369 1.28540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.71960831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.01644881D-03 Quartic linear search produced a step of -0.74799. Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 0.00000 2.53257 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 -0.00000 -0.00000 -0.00001 2.98083 R22 2.77254 -0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00001 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 -0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58418 0.00000 -0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 -0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 -0.00000 0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 -0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 -0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 -0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 -0.00000 0.00000 -0.00000 2.00029 A10 2.15899 0.00000 -0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 -0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 -0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 -0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 -0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 -0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 -0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 -0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 0.00000 2.11400 A25 2.11320 -0.00000 -0.00000 0.00000 0.00000 2.11320 A26 2.02370 -0.00000 0.00000 0.00000 0.00000 2.02370 A27 2.16543 0.00000 0.00000 0.00000 0.00000 2.16543 A28 1.95360 -0.00000 0.00000 0.00000 0.00000 1.95360 A29 2.07614 0.00000 -0.00000 -0.00000 -0.00000 2.07614 A30 2.09335 -0.00000 -0.00000 -0.00000 -0.00001 2.09335 A31 2.09783 0.00000 -0.00000 -0.00000 -0.00000 2.09783 A32 2.08339 -0.00000 0.00000 -0.00000 -0.00000 2.08339 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10727 0.00000 0.00000 0.00000 0.00000 2.10727 A35 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08432 -0.00000 -0.00000 -0.00000 -0.00000 2.08432 A37 2.04408 0.00000 -0.00000 0.00000 0.00000 2.04408 A38 2.06018 0.00000 0.00000 -0.00000 0.00000 2.06018 A39 2.16546 -0.00000 -0.00000 -0.00000 -0.00000 2.16546 A40 2.11614 0.00000 0.00000 -0.00000 -0.00000 2.11614 A41 2.05821 0.00000 0.00000 -0.00000 -0.00000 2.05821 A42 2.11062 -0.00000 0.00000 -0.00000 0.00000 2.11062 A43 2.11020 -0.00000 -0.00000 0.00000 -0.00000 2.11019 A44 2.19299 -0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02675 0.00000 -0.00000 0.00000 -0.00000 2.02675 A46 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 0.00000 -0.00000 -0.00000 -0.00000 1.92618 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 0.00000 -0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 -0.00000 -0.00000 0.00000 0.00000 2.09558 A52 1.93173 0.00000 -0.00000 -0.00000 -0.00000 1.93173 A53 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A54 2.24908 -0.00000 -0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 -0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 0.00000 -0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 0.00000 -0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 -0.00000 -0.00000 0.00000 0.00000 2.08793 A60 2.07710 -0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 0.00000 -0.00000 -0.00000 -0.00000 2.10747 A62 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-0.00000 -0.00000 -0.00751 D4 3.12303 0.00000 0.00000 -0.00000 -0.00000 3.12303 D5 -0.84907 -0.00000 0.00001 0.00001 0.00002 -0.84905 D6 1.67922 0.00000 0.00001 0.00001 0.00002 1.67924 D7 2.90125 0.00000 0.00001 0.00001 0.00003 2.90128 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13452 0.00000 0.00000 -0.00000 -0.00000 3.13452 D10 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00698 D11 -3.13266 -0.00000 -0.00000 0.00000 -0.00000 -3.13266 D12 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D13 3.11779 0.00000 0.00000 -0.00001 -0.00000 3.11779 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00415 0.00000 -0.00000 0.00000 0.00000 -0.00415 D17 3.13557 0.00000 0.00000 -0.00000 -0.00000 3.13557 D18 -3.11954 0.00000 -0.00000 0.00001 0.00000 -3.11954 D19 0.02019 -0.00000 -0.00000 0.00001 0.00000 0.02019 D20 -0.84151 -0.00000 -0.00002 -0.00001 -0.00003 -0.84154 D21 -2.99561 -0.00000 -0.00002 -0.00002 -0.00003 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0.00000 0.00000 -0.03266 D40 -2.58361 -0.00000 -0.00000 -0.00000 -0.00001 -2.58362 D41 2.44270 0.00000 0.00000 0.00000 0.00000 2.44270 D42 -0.10825 -0.00000 -0.00000 -0.00001 -0.00001 -0.10826 D43 0.08116 0.00000 0.00000 -0.00000 -0.00000 0.08116 D44 2.67814 0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 0.00000 0.00001 -0.00000 0.00000 -2.39967 D46 0.19731 0.00000 0.00001 0.00000 0.00001 0.19731 D47 -2.87510 -0.00000 -0.00001 -0.00001 -0.00002 -2.87511 D48 0.28284 -0.00000 -0.00001 -0.00001 -0.00001 0.28283 D49 -0.25399 0.00000 -0.00000 -0.00000 -0.00000 -0.25399 D50 2.90395 0.00000 -0.00000 -0.00000 -0.00000 2.90394 D51 2.30981 -0.00000 -0.00001 -0.00001 -0.00002 2.30980 D52 -0.81544 -0.00000 -0.00001 -0.00001 -0.00001 -0.81545 D53 0.02046 0.00000 0.00001 0.00001 0.00002 0.02047 D54 3.06499 0.00000 0.00001 0.00001 0.00001 3.06500 D55 -2.55091 -0.00000 0.00000 0.00000 0.00000 -2.55091 D56 0.49362 -0.00000 0.00000 0.00000 0.00000 0.49362 D57 1.17486 -0.00000 0.00001 0.00001 0.00001 1.17487 D58 -2.06380 -0.00000 0.00001 0.00001 0.00001 -2.06379 D59 -0.23623 -0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 -0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 -0.00000 -0.00000 -0.00001 -0.00001 2.28089 D62 -0.05629 -0.00000 -0.00000 -0.00000 -0.00001 -0.05630 D63 3.12890 -0.00000 -0.00000 0.00000 0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 -0.00000 -0.00000 0.00000 -0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 0.00000 0.00000 2.91798 D67 -2.84937 0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 -0.00000 0.00000 0.46051 D69 0.48306 -0.00000 0.00000 -0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 -0.00000 0.00000 -2.49024 D71 -0.25003 -0.00000 -0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 0.00000 0.00000 0.00000 0.00000 2.79425 D74 -0.24736 0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05144 0.00000 -0.00000 0.00001 0.00001 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0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 -0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 -0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.205097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727200 5.241093 7.313606 2 9 0 -1.081358 8.017164 3.886914 3 9 0 3.942457 9.708331 4.066148 4 8 0 3.113864 5.632732 4.849604 5 1 0 3.282136 5.418392 3.910317 6 7 0 5.206233 7.486937 0.927396 7 7 0 4.349435 6.049151 2.434147 8 7 0 4.957290 7.084195 3.061986 9 7 0 2.067193 7.504669 8.473890 10 7 0 -0.540593 9.411104 15.373815 11 6 0 4.522831 6.339667 1.157283 12 6 0 5.457070 7.928637 2.149179 13 6 0 4.960868 7.154016 4.513244 14 6 0 3.562654 6.916479 5.053995 15 6 0 2.450282 8.030527 4.955646 16 6 0 1.092428 7.559625 4.617339 17 6 0 0.153118 8.435570 4.211310 18 6 0 0.395693 9.854147 4.353599 19 6 0 1.685406 10.264663 4.333187 20 6 0 2.693479 9.394610 4.472774 21 6 0 3.119551 7.537863 6.307040 22 6 0 2.338264 6.871695 7.369261 23 6 0 1.066911 5.465435 8.879542 24 6 0 1.346006 6.720202 9.346117 25 6 0 0.942467 7.281830 10.650000 26 6 0 0.409335 6.470502 11.659573 27 6 0 0.024164 7.012976 12.874871 28 6 0 0.174524 8.386489 13.099244 29 6 0 0.712674 9.206919 12.101762 30 6 0 1.092235 8.653155 10.889185 31 6 0 -0.220873 8.953115 14.357192 32 1 0 4.143361 5.700691 0.373297 33 1 0 5.982866 8.833430 2.414357 34 1 0 0.856110 6.508082 4.713477 35 1 0 -0.443167 10.491892 4.627557 36 1 0 3.765455 8.310115 6.711938 37 1 0 0.508839 4.673449 9.356957 38 1 0 0.301227 5.402494 11.506961 39 1 0 -0.386327 6.377564 13.651164 40 1 0 0.829783 10.270157 12.277734 41 1 0 1.509352 9.282312 10.112183 42 1 0 5.360761 8.120032 4.807262 43 1 0 5.603796 6.363888 4.908947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228460 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854387 4.920587 4.232125 0.000000 5 H 3.745883 5.078802 4.343257 0.978016 0.000000 6 N 7.611253 6.969482 4.047652 4.816617 4.108387 7 N 5.598053 5.956267 4.027239 2.744899 1.927709 8 N 5.648609 6.165728 2.987360 2.949668 2.510121 9 N 2.566248 5.587162 5.272659 4.211309 5.162832 10 N 9.354081 11.583799 12.167555 11.763935 12.726617 11 C 6.850017 6.455370 4.488455 4.014745 3.157098 12 C 6.914198 6.765988 3.022604 4.249010 3.759425 13 C 4.685927 6.135617 2.785961 2.416375 2.488785 14 C 3.358817 4.913291 2.985721 1.375207 1.905506 15 C 3.723407 3.689830 2.415124 2.490182 2.933929 16 C 3.612255 2.338420 3.611566 2.802333 3.143179 17 C 4.722993 1.343215 4.000010 4.126663 4.357145 18 C 5.640463 2.402911 3.561379 5.045277 5.310740 19 C 5.841309 3.592408 2.339892 4.874625 5.120029 20 C 5.124034 4.060786 1.350449 3.804005 4.058716 21 C 2.868269 4.871793 3.226407 2.398683 3.203571 22 C 1.742228 5.013248 4.640096 2.912946 3.868756 23 C 1.714196 6.004391 7.031337 4.523097 5.440830 24 C 2.542474 6.113682 6.599132 4.952428 5.915338 25 C 3.988976 7.097599 7.631183 6.409297 7.373586 26 C 4.704853 8.064029 8.979232 7.375095 8.331320 27 C 6.080096 9.111199 10.010572 8.709549 9.670589 28 C 6.765938 9.304873 9.876305 9.180384 10.144122 29 C 6.299482 8.492220 8.674906 8.434117 9.383754 30 C 4.982982 7.359401 7.469337 7.048864 7.997747 31 C 8.196718 10.547187 11.126961 10.608471 11.571626 32 H 7.363216 6.708892 5.453319 4.593670 3.651289 33 H 7.417426 7.262091 2.767152 4.940249 4.603729 34 H 3.020717 2.591200 4.492901 2.425329 2.778145 35 H 6.284604 2.660849 4.490306 6.026045 6.335038 36 H 3.733012 5.617666 2.997756 3.325844 4.055211 37 H 2.445794 6.605341 8.070467 5.293639 6.157272 38 H 4.432118 8.173932 9.336192 7.230791 8.160580 39 H 6.776665 9.925318 11.031995 9.501240 10.452833 40 H 7.123159 8.895746 8.799689 9.049854 9.978342 41 H 4.920461 6.860493 6.531159 6.602169 7.519028 42 H 5.269992 6.508342 2.254668 3.352164 3.524777 43 H 4.697984 6.961979 3.828271 2.595741 2.698394 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173338 6.618584 6.149647 0.000000 10 N 15.666124 14.235523 13.682922 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805134 15.400706 12 C 1.323168 2.200120 1.340179 7.188392 14.596597 13 C 3.609618 2.432534 1.452940 4.917624 12.381943 14 C 4.478347 2.869649 2.437465 3.778631 11.382375 15 C 4.910963 3.727008 3.281247 3.577894 10.926553 16 C 5.526694 4.201899 4.193127 3.978212 11.036145 17 C 6.100653 5.144160 5.121253 4.764437 11.226505 18 C 6.362691 5.813292 5.490816 5.028992 11.068788 19 C 5.631287 5.336098 4.736724 4.990866 11.295091 20 C 4.745825 4.253267 3.528906 4.469121 11.370672 21 C 5.770390 4.327607 3.756791 2.409107 9.955505 22 C 7.078233 5.392285 5.045500 1.301669 8.877460 23 C 9.190054 7.256639 7.183272 2.307292 7.767107 24 C 9.293229 7.566124 7.257008 1.377054 6.865373 25 C 10.618418 8.979263 8.586956 2.459699 5.389592 26 C 11.799280 10.040439 9.745718 3.737188 4.831676 27 C 13.031525 11.342206 10.983329 4.876921 3.509229 28 C 13.201559 11.689197 11.194524 5.074810 2.595169 29 C 12.166218 10.800940 10.209812 4.230110 3.509801 30 C 10.840769 9.427505 8.869348 2.846614 4.832444 31 C 14.558934 13.095027 12.565345 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554789 16.146892 33 H 2.151106 3.228110 2.128626 7.335941 14.520219 34 H 5.849456 4.196341 4.458588 4.074385 11.136477 35 H 7.391662 6.893332 6.574827 5.479023 10.800910 36 H 6.017839 4.873652 4.030570 2.576298 9.735622 37 H 10.051802 8.035424 8.076328 3.350236 7.729765 38 H 11.846146 9.956009 9.789006 4.091124 5.632954 39 H 13.942801 12.180179 11.882098 5.839031 3.491947 40 H 12.479174 11.273910 10.588516 4.862955 3.493082 41 H 10.062336 8.801798 8.150170 2.480969 5.648330 42 H 3.934215 3.308021 2.069235 4.966933 12.171478 43 H 4.155965 2.792332 2.085204 5.149540 12.512095 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054505 3.612649 1.517840 0.000000 15 C 4.645646 4.114294 2.695743 1.577386 0.000000 16 C 5.022743 5.027731 3.891038 2.589657 1.476471 17 C 5.728375 5.713254 4.984777 3.826578 2.448481 18 C 6.292954 5.846759 5.306318 4.376081 2.812363 19 C 5.791627 4.944933 4.520751 3.905632 2.442100 20 C 4.865355 3.896871 3.187938 2.689687 1.467322 21 C 5.470362 4.785865 2.599133 1.467167 1.586475 22 C 6.606364 6.171979 3.887748 2.619464 2.679734 23 C 8.505348 8.404680 6.089234 4.792606 4.887777 24 C 8.791702 8.375982 6.050792 4.834704 4.713025 25 C 10.189128 9.646966 7.336461 6.189841 5.937989 26 C 11.279896 10.865238 8.500216 7.333211 7.179260 27 C 12.569535 12.058000 9.711218 8.584656 8.344793 28 C 12.872749 12.166299 9.906941 8.852479 8.463094 29 C 11.938176 11.099423 8.935724 7.939743 7.447828 30 C 10.575023 9.796143 7.606994 6.570271 6.118728 31 C 14.267811 13.502747 11.269007 10.247557 9.817092 32 H 1.080241 3.137408 4.463141 4.870759 5.412261 33 H 3.151316 1.079551 2.875801 4.061996 4.425150 34 H 5.110745 5.455495 4.160091 2.758282 2.217626 35 H 7.344720 6.893869 6.352801 5.386282 3.812874 36 H 5.942261 4.881173 2.756779 2.175344 2.211879 37 H 9.280251 9.329164 7.031026 5.733450 5.866064 38 H 11.216776 10.978716 8.584414 7.387139 7.378666 39 H 13.423796 12.994105 10.615882 9.476085 9.294657 40 H 12.359278 11.379021 9.330782 8.420103 7.826552 41 H 9.895981 8.990347 6.913084 5.949662 5.389081 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904363 3.175891 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741349 4.074371 3.659003 2.644537 22 C 3.098133 4.146472 4.665063 4.599586 3.857579 23 C 4.748964 5.607951 6.339991 6.639613 6.124030 24 C 4.809394 5.543620 5.970757 6.148809 5.719931 25 C 6.040915 6.588697 6.823521 7.025053 6.759290 26 C 7.158622 7.707385 8.051491 8.348649 8.088128 27 C 8.344270 8.780529 8.990126 9.289432 9.131958 28 C 8.571403 8.888096 8.870696 9.091427 9.043087 29 C 7.672964 7.947787 7.781607 7.900366 7.884179 30 C 6.366463 6.747096 6.681425 6.777161 6.654627 31 C 9.926294 10.165955 10.062996 10.287601 10.314557 32 H 5.547586 6.175107 6.865785 6.523198 5.705515 33 H 5.512902 6.113370 6.001585 4.919197 3.920723 34 H 1.082050 2.112246 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160812 3.326640 36 H 3.477880 4.395209 4.393301 3.715550 2.709080 37 H 5.579836 6.384182 7.203196 7.608170 7.135633 38 H 7.262651 7.902406 8.425955 8.776085 8.434432 39 H 9.230058 9.676634 9.957053 10.306614 10.140543 40 H 8.130044 8.300047 7.946912 7.990490 8.072010 41 H 5.773629 6.113645 5.893091 5.864538 5.763480 42 H 4.309152 5.251121 5.278718 4.281637 2.975033 43 H 4.676245 5.872688 6.294018 5.558896 4.224390 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093779 4.721071 3.028389 2.508343 1.400615 27 C 7.279652 5.973840 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209107 4.270227 2.794424 29 C 6.492889 5.521991 4.950443 3.765428 2.422063 30 C 5.133219 4.137156 3.768404 2.486316 1.400062 31 C 8.829854 7.727398 6.620192 5.705425 4.229637 32 H 6.295450 7.319366 9.048541 9.453893 10.879170 33 H 5.003003 6.456206 8.792532 8.603226 9.779514 34 H 2.953482 3.063034 4.299727 4.663298 5.987357 35 H 4.923404 5.325329 6.754627 6.300126 6.963785 36 H 1.085130 2.130258 4.480274 3.914135 4.953278 37 H 4.931803 3.482818 1.080098 2.211372 2.943407 38 H 6.288237 4.840314 2.737437 2.738095 2.162747 39 H 8.220318 6.865120 5.070725 4.653150 3.404464 40 H 6.953966 6.157773 5.889761 4.632822 3.404749 41 H 4.484970 3.744569 4.035308 2.679169 2.147681 42 H 2.758855 4.154235 6.485947 6.219243 7.373024 43 H 3.082914 4.120038 6.095587 6.159888 7.451866 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912833 13.227971 13.598341 12.712990 11.340648 33 H 11.050868 12.175488 12.169773 11.034501 9.786392 34 H 6.960551 8.219209 8.620560 7.867087 6.541900 35 H 8.145403 8.963227 8.751214 7.671432 6.704207 36 H 6.255143 7.325406 7.327912 6.258908 4.971235 37 H 2.922557 4.252531 5.282342 5.303570 4.304200 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736075 9.783916 8.717555 7.449451 43 H 8.518495 9.747285 10.032392 9.151093 7.833146 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458529 4.166984 0.000000 34 H 10.006963 5.504094 6.080856 0.000000 35 H 9.853073 7.879757 6.995902 4.191210 0.000000 36 H 8.646049 6.865149 4.864151 3.963010 5.178542 37 H 6.621961 9.745312 9.770880 5.004836 7.558295 38 H 4.582937 11.781739 11.257343 6.905190 8.589662 39 H 2.675690 14.045567 13.147764 9.024574 9.917480 40 H 2.676308 13.174802 11.220723 8.448188 7.758529 41 H 4.595884 10.705695 8.914614 6.104843 5.946137 42 H 11.092783 5.195702 2.573313 4.785296 6.272447 43 H 11.397377 4.810906 3.530624 4.753895 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552208 0.000000 38 H 6.591463 2.279721 0.000000 39 H 8.314139 4.705905 2.453792 0.000000 40 H 6.590752 6.321161 4.956572 4.303198 0.000000 41 H 4.194858 4.776297 4.296273 4.955355 2.475330 42 H 2.491771 7.491315 8.824390 10.690174 8.997819 43 H 3.227704 6.971440 8.519115 10.597553 9.609847 41 42 43 41 H 0.000000 42 H 6.657810 0.000000 43 H 7.235699 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8802153593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8460671556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000019 0.000016 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000050 0.000038 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2470 1743. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2108 1839. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001296 -0.000000255 -0.000000134 2 9 -0.000000320 -0.000001645 0.000000023 3 9 -0.000001051 0.000001156 0.000000118 4 8 0.000001319 0.000000528 -0.000000090 5 1 0.000001064 0.000000905 -0.000000108 6 7 0.000000067 0.000001960 0.000000435 7 7 0.000000447 0.000001142 -0.000000186 8 7 0.000000390 0.000001909 -0.000000089 9 7 -0.000000018 -0.000000075 -0.000000258 10 7 -0.000000950 -0.000001981 0.000000059 11 6 0.000000772 0.000001813 -0.000000164 12 6 -0.000000069 0.000002255 -0.000000506 13 6 0.000000287 0.000001727 0.000000086 14 6 0.000000310 0.000000383 0.000000025 15 6 -0.000000384 0.000000535 0.000000454 16 6 -0.000000056 -0.000000563 -0.000000049 17 6 -0.000000316 -0.000001188 0.000000024 18 6 -0.000001208 -0.000000561 0.000000152 19 6 -0.000001602 -0.000000232 0.000000157 20 6 -0.000001132 0.000000357 -0.000000054 21 6 -0.000000018 0.000000762 -0.000000302 22 6 0.000000402 0.000000077 0.000000090 23 6 0.000001273 -0.000000868 -0.000000054 24 6 0.000000490 -0.000000534 -0.000000067 25 6 0.000000187 -0.000000891 0.000000023 26 6 0.000000466 -0.000001257 -0.000000075 27 6 0.000000344 -0.000001691 -0.000000042 28 6 -0.000000395 -0.000001429 -0.000000018 29 6 -0.000000851 -0.000000987 -0.000000019 30 6 -0.000000407 -0.000000783 0.000000101 31 6 -0.000000816 -0.000001635 0.000000320 32 1 0.000001049 0.000001424 -0.000000014 33 1 -0.000000703 0.000002280 0.000000090 34 1 0.000000602 -0.000000503 -0.000000030 35 1 -0.000001655 -0.000001361 0.000000120 36 1 -0.000000414 0.000000839 0.000000066 37 1 0.000001679 -0.000001047 -0.000000132 38 1 0.000001220 -0.000001236 -0.000000105 39 1 0.000000682 -0.000001770 -0.000000048 40 1 -0.000001440 -0.000001026 0.000000167 41 1 -0.000000930 -0.000000551 0.000000098 42 1 -0.000000388 0.000001975 0.000000022 43 1 0.000000773 0.000002044 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002280 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000074 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 124 139 DE= 3.23D-11 DEPred=-9.21D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00327 0.00380 0.00634 0.00906 0.01094 Eigenvalues --- 0.01292 0.01515 0.01590 0.01634 0.01820 Eigenvalues --- 0.01875 0.01946 0.02027 0.02068 0.02103 Eigenvalues --- 0.02125 0.02154 0.02164 0.02193 0.02212 Eigenvalues --- 0.02215 0.02234 0.02246 0.02289 0.02427 Eigenvalues --- 0.02462 0.02552 0.02606 0.02682 0.02728 Eigenvalues --- 0.03331 0.03569 0.04897 0.05299 0.05646 Eigenvalues --- 0.05756 0.05986 0.06260 0.07117 0.07262 Eigenvalues --- 0.07592 0.08345 0.09131 0.10221 0.12550 Eigenvalues --- 0.13164 0.14829 0.15723 0.15871 0.15969 Eigenvalues --- 0.16000 0.16004 0.16013 0.16048 0.16095 Eigenvalues --- 0.16664 0.17821 0.18361 0.19754 0.21210 Eigenvalues --- 0.21976 0.22496 0.22867 0.23049 0.23882 Eigenvalues --- 0.24196 0.24335 0.24546 0.24972 0.25012 Eigenvalues --- 0.25238 0.25387 0.26002 0.27080 0.27709 Eigenvalues --- 0.28709 0.29940 0.30765 0.31215 0.32412 Eigenvalues --- 0.32740 0.33209 0.34400 0.34802 0.35016 Eigenvalues --- 0.35061 0.35227 0.35264 0.35359 0.35425 Eigenvalues --- 0.35455 0.35505 0.35618 0.35771 0.35785 Eigenvalues --- 0.35987 0.36069 0.36736 0.40523 0.41309 Eigenvalues --- 0.42414 0.42552 0.43137 0.45856 0.46590 Eigenvalues --- 0.46732 0.47840 0.48445 0.48568 0.49950 Eigenvalues --- 0.50624 0.51236 0.51937 0.52511 0.53685 Eigenvalues --- 0.54833 0.56900 0.57453 0.58185 0.61325 Eigenvalues --- 0.64723 0.67069 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.12869172D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.27171547D-03 Quartic linear search produced a step of -0.72526. Iteration 1 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05238 0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 0.00000 2.79175 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 -0.00000 0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 -0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61921 R46 2.04855 0.00000 -0.00000 0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 -0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 -0.00000 0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 -0.00000 0.00000 -0.00000 2.12391 A12 1.92611 -0.00000 -0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92417 0.00000 -0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 -0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 0.00000 1.90538 A18 1.96268 -0.00000 -0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 0.00000 2.00836 A24 2.11400 -0.00000 -0.00000 0.00000 -0.00000 2.11400 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3.13399 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 -0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 -0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 -0.00000 0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 -0.00000 0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.904064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727205 5.241091 7.313613 2 9 0 -1.081360 8.017131 3.886886 3 9 0 3.942444 9.708330 4.066148 4 8 0 3.113869 5.632730 4.849609 5 1 0 3.282128 5.418399 3.910318 6 7 0 5.206256 7.486946 0.927404 7 7 0 4.349418 6.049176 2.434147 8 7 0 4.957290 7.084207 3.061992 9 7 0 2.067183 7.504672 8.473890 10 7 0 -0.540571 9.411106 15.373826 11 6 0 4.522830 6.339689 1.157285 12 6 0 5.457093 7.928640 2.149189 13 6 0 4.960864 7.154026 4.513249 14 6 0 3.562651 6.916481 5.053998 15 6 0 2.450271 8.030524 4.955646 16 6 0 1.092423 7.559612 4.617334 17 6 0 0.153111 8.435548 4.211287 18 6 0 0.395677 9.854127 4.353564 19 6 0 1.685388 10.264650 4.333160 20 6 0 2.693464 9.394604 4.472764 21 6 0 3.119540 7.537867 6.307040 22 6 0 2.338257 6.871697 7.369262 23 6 0 1.066918 5.465431 8.879550 24 6 0 1.346004 6.720202 9.346121 25 6 0 0.942467 7.281830 10.650004 26 6 0 0.409300 6.470509 11.659565 27 6 0 0.024135 7.012984 12.874865 28 6 0 0.174535 8.386490 13.099252 29 6 0 0.712718 9.206914 12.101782 30 6 0 1.092273 8.653149 10.889203 31 6 0 -0.220856 8.953116 14.357202 32 1 0 4.143353 5.700720 0.373296 33 1 0 5.982906 8.833421 2.414372 34 1 0 0.856109 6.508069 4.713482 35 1 0 -0.443190 10.491870 4.627507 36 1 0 3.765440 8.310122 6.711937 37 1 0 0.508857 4.673441 9.356969 38 1 0 0.301159 5.402506 11.506942 39 1 0 -0.386381 6.377576 13.651148 40 1 0 0.829857 10.270146 12.277764 41 1 0 1.509416 9.282301 10.112211 42 1 0 5.360750 8.120044 4.807270 43 1 0 5.603797 6.363901 4.908953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228470 0.000000 3 F 5.950592 5.303857 0.000000 4 O 2.854388 4.920584 4.232123 0.000000 5 H 3.745882 5.078778 4.343249 0.978016 0.000000 6 N 7.611263 6.969487 4.047652 4.816626 4.108398 7 N 5.598052 5.956227 4.027215 2.744898 1.927711 8 N 5.648611 6.165718 2.987350 2.949671 2.510128 9 N 2.566248 5.587176 5.272656 4.211310 5.162830 10 N 9.354083 11.583842 12.167553 11.763936 12.726616 11 C 6.850022 6.455345 4.488438 4.014750 3.157104 12 C 6.914207 6.766003 3.022613 4.249020 3.759436 13 C 4.685926 6.135613 2.785956 2.416375 2.488791 14 C 3.358817 4.913290 2.985719 1.375207 1.905504 15 C 3.723408 3.689830 2.415124 2.490184 2.933921 16 C 3.612259 2.338420 3.611567 2.802333 3.143164 17 C 4.723003 1.343215 4.000011 4.126661 4.357123 18 C 5.640476 2.402911 3.561379 5.045277 5.310721 19 C 5.841319 3.592408 2.339892 4.874624 5.120013 20 C 5.124037 4.060786 1.350449 3.804004 4.058704 21 C 2.868269 4.871796 3.226403 2.398683 3.203569 22 C 1.742228 5.013256 4.640093 2.912947 3.868754 23 C 1.714196 6.004412 7.031336 4.523098 5.440830 24 C 2.542474 6.113703 6.599131 4.952430 5.915337 25 C 3.988977 7.097627 7.631181 6.409298 7.373585 26 C 4.704854 8.064034 8.979231 7.375098 8.331321 27 C 6.080097 9.111212 10.010571 8.709551 9.670590 28 C 6.765940 9.304911 9.876303 9.180386 10.144121 29 C 6.299484 8.492279 8.674904 8.434116 9.383751 30 C 4.982984 7.359459 7.469335 7.048863 7.997744 31 C 8.196720 10.547229 11.126959 10.608472 11.571625 32 H 7.363221 6.708852 5.453297 4.593673 3.651293 33 H 7.417438 7.262126 2.767185 4.940261 4.603742 34 H 3.020716 2.591199 4.492903 2.425331 2.778133 35 H 6.284621 2.660848 4.490306 6.026046 6.335019 36 H 3.733011 5.617671 2.997752 3.325844 4.055210 37 H 2.445793 6.605366 8.070466 5.293639 6.157272 38 H 4.432119 8.173915 9.336193 7.230797 8.160584 39 H 6.776666 9.925319 11.031993 9.501244 10.452834 40 H 7.123161 8.895822 8.799686 9.049852 9.978338 41 H 4.920464 6.860571 6.531157 6.602167 7.519024 42 H 5.269988 6.508339 2.254663 3.352163 3.524781 43 H 4.697984 6.961976 3.828266 2.595741 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173344 6.618577 6.149646 0.000000 10 N 15.666127 14.235514 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400703 12 C 1.323167 2.200120 1.340179 7.188399 14.596599 13 C 3.609618 2.432535 1.452941 4.917623 12.381935 14 C 4.478354 2.869641 2.437466 3.778631 11.382373 15 C 4.910973 3.726989 3.281247 3.577893 10.926556 16 C 5.526707 4.201873 4.193125 3.978216 11.036160 17 C 6.100657 5.144122 5.121243 4.764450 11.226539 18 C 6.362687 5.813250 5.490803 5.029012 11.068831 19 C 5.631281 5.336059 4.736711 4.990881 11.295120 20 C 4.745826 4.253238 3.528897 4.469125 11.370682 21 C 5.770395 4.327597 3.756789 2.409107 9.955504 22 C 7.078240 5.392278 5.045500 1.301669 8.877460 23 C 9.190063 7.256637 7.183273 2.307292 7.767110 24 C 9.293236 7.566119 7.257008 1.377055 6.865374 25 C 10.618424 8.979257 8.586954 2.459699 5.389593 26 C 11.799289 10.040438 9.745722 3.737191 4.831676 27 C 13.031532 11.342203 10.983331 4.876923 3.509229 28 C 13.201563 11.689189 11.194520 5.074810 2.595169 29 C 12.166219 10.800928 10.209803 4.230106 3.509801 30 C 10.840772 9.427494 8.869339 2.846610 4.832445 31 C 14.558938 13.095018 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146888 33 H 2.151106 3.228110 2.128626 7.335954 14.520225 34 H 5.849476 4.196327 4.458592 4.074382 11.136484 35 H 7.391655 6.893290 6.574814 5.479049 10.800968 36 H 6.017840 4.873643 4.030568 2.576297 9.735616 37 H 10.051813 8.035423 8.076329 3.350236 7.729770 38 H 11.846160 9.956013 9.789017 4.091131 5.632954 39 H 13.942810 12.180179 11.882103 5.839035 3.491947 40 H 12.479172 11.273894 10.588501 4.862950 3.493082 41 H 10.062336 8.801782 8.150156 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171464 43 H 4.155960 2.792343 2.085205 5.149541 12.512086 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612658 1.517840 0.000000 15 C 4.645639 4.114311 2.695744 1.577388 0.000000 16 C 5.022732 5.027750 3.891037 2.589657 1.476471 17 C 5.728350 5.713268 4.984774 3.826577 2.448481 18 C 6.292921 5.846769 5.306315 4.376083 2.812364 19 C 5.791595 4.944941 4.520748 3.905633 2.442101 20 C 4.865335 3.896883 3.187935 2.689687 1.467322 21 C 5.470358 4.785873 2.599132 1.467167 1.586473 22 C 6.606364 6.171987 3.887748 2.619464 2.679733 23 C 8.505352 8.404689 6.089232 4.792606 4.887779 24 C 8.791703 8.375990 6.050790 4.834704 4.713027 25 C 10.189128 9.646972 7.336457 6.189840 5.937991 26 C 11.279899 10.865248 8.500221 7.333214 7.179258 27 C 12.569536 12.058009 9.711220 8.584658 8.344792 28 C 12.872747 12.166303 9.906934 8.852477 8.463097 29 C 11.938171 11.099423 8.935710 7.939738 7.447835 30 C 10.575020 9.796143 7.606980 6.570266 6.118736 31 C 14.267808 13.502749 11.268999 10.247556 9.817095 32 H 1.080241 3.137408 4.463141 4.870756 5.412249 33 H 3.151316 1.079551 2.875800 4.062010 4.425181 34 H 5.110746 5.455518 4.160092 2.758282 2.217626 35 H 7.344685 6.893878 6.352799 5.386285 3.812875 36 H 5.942256 4.881177 2.756778 2.175344 2.211878 37 H 9.280257 9.329172 7.031023 5.733449 5.866067 38 H 11.216783 10.978732 8.584428 7.387146 7.378662 39 H 13.423799 12.994116 10.615889 9.476088 9.294654 40 H 12.359271 11.379016 9.330761 8.420096 7.826562 41 H 9.895975 8.990344 6.913061 5.949655 5.389093 42 H 4.146584 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175882 1.092814 2.119590 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741352 4.074379 3.659008 2.644538 22 C 3.098135 4.146480 4.665077 4.599596 3.857581 23 C 4.748971 5.607969 6.340013 6.639629 6.124036 24 C 4.809401 5.543638 5.970781 6.148827 5.719937 25 C 6.040924 6.588720 6.823551 7.025074 6.759298 26 C 7.158619 7.707390 8.051504 8.348660 8.088131 27 C 8.344271 8.780541 8.990145 9.289446 9.131962 28 C 8.571416 8.888126 8.870734 9.091454 9.043096 29 C 7.672987 7.947834 7.781663 7.900404 7.884193 30 C 6.366488 6.747143 6.681480 6.777199 6.654642 31 C 9.926308 10.165988 10.063037 10.287629 10.314567 32 H 5.547568 6.175070 6.865741 6.523157 5.705488 33 H 5.512935 6.113405 6.001619 4.919230 3.920756 34 H 1.082050 2.112245 3.396710 3.865779 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393311 3.715559 2.709083 37 H 5.579846 6.384203 7.203221 7.608187 7.135640 38 H 7.262638 7.902395 8.425953 8.776086 8.434432 39 H 9.230053 9.676636 9.957063 10.306623 10.140544 40 H 8.130075 8.300107 7.946983 7.990538 8.072028 41 H 5.773665 6.113710 5.893167 5.864589 5.763501 42 H 4.309151 5.251119 5.278716 4.281636 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295444 7.319364 9.048545 9.453893 10.879168 33 H 5.003018 6.456219 8.792543 8.603238 9.779525 34 H 2.953478 3.063030 4.299727 4.663297 5.987358 35 H 4.923414 5.325347 6.754656 6.300159 6.963826 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220322 6.865122 5.070724 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485941 6.219238 7.373017 43 H 3.082916 4.120040 6.095585 6.159887 7.451863 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912833 13.227970 13.598339 12.712986 11.340645 33 H 11.050884 12.175502 12.169781 11.034504 9.786396 34 H 6.960540 8.219202 8.620565 7.867102 6.541916 35 H 8.145424 8.963255 8.751266 7.671507 6.704280 36 H 6.255148 7.325408 7.327907 6.258895 4.971221 37 H 2.922554 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736074 9.783905 8.717534 7.449430 43 H 8.518505 9.747291 10.032385 9.151074 7.833128 31 32 33 34 35 31 C 0.000000 32 H 15.005799 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006970 5.504090 6.080890 0.000000 35 H 9.853129 7.879708 6.995936 4.191209 0.000000 36 H 8.646043 6.865141 4.864161 3.963008 5.178556 37 H 6.621966 9.745319 9.770891 5.004839 7.558328 38 H 4.582936 11.781743 11.257365 6.905168 8.589663 39 H 2.675690 14.045568 13.147780 9.024560 9.917496 40 H 2.676309 13.174796 11.220722 8.448211 7.758623 41 H 4.595884 10.705690 8.914614 6.104870 5.946234 42 H 11.092770 5.195700 2.573314 4.785296 6.272447 43 H 11.397369 4.810913 3.530608 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591475 2.279707 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590733 6.321171 4.956572 4.303199 0.000000 41 H 4.194835 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491309 8.824403 10.690178 8.997789 43 H 3.227706 6.971436 8.519138 10.597566 9.609819 41 42 43 41 H 0.000000 42 H 6.657779 0.000000 43 H 7.235669 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797186155 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455704253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000013 -0.000009 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000032 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 940. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2153 376. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001316 -0.000000246 -0.000000095 2 9 -0.000000261 -0.000001668 0.000000041 3 9 -0.000001274 0.000001113 0.000000136 4 8 0.000001048 0.000000661 -0.000000139 5 1 0.000001235 0.000000766 -0.000000084 6 7 0.000000025 0.000002062 -0.000000246 7 7 0.000001078 0.000001558 -0.000000017 8 7 0.000000191 0.000001697 -0.000000090 9 7 0.000000055 -0.000000100 0.000000099 10 7 -0.000000961 -0.000001959 0.000000139 11 6 0.000000628 0.000001540 -0.000000004 12 6 -0.000000312 0.000002026 0.000000264 13 6 0.000000173 0.000001718 -0.000000108 14 6 0.000000425 0.000000946 -0.000000073 15 6 -0.000000201 0.000000279 -0.000000028 16 6 0.000000002 -0.000000448 -0.000000011 17 6 -0.000000452 -0.000000940 0.000000062 18 6 -0.000001328 -0.000000876 0.000000140 19 6 -0.000001499 -0.000000130 0.000000211 20 6 -0.000000937 0.000000386 -0.000000010 21 6 0.000000007 0.000000549 -0.000000021 22 6 0.000000455 0.000000008 -0.000000073 23 6 0.000001180 -0.000000679 -0.000000091 24 6 0.000000480 -0.000000648 -0.000000040 25 6 0.000000209 -0.000000879 -0.000000024 26 6 0.000000713 -0.000001243 -0.000000055 27 6 0.000000388 -0.000001512 0.000000014 28 6 -0.000000398 -0.000001450 0.000000061 29 6 -0.000000916 -0.000001056 0.000000087 30 6 -0.000000647 -0.000000815 0.000000031 31 6 -0.000000776 -0.000001717 0.000000020 32 1 0.000001021 0.000001451 -0.000000139 33 1 -0.000000730 0.000002415 0.000000040 34 1 0.000000591 -0.000000656 -0.000000059 35 1 -0.000001617 -0.000001345 0.000000166 36 1 -0.000000402 0.000000902 0.000000034 37 1 0.000001632 -0.000001045 -0.000000168 38 1 0.000001271 -0.000001284 -0.000000086 39 1 0.000000748 -0.000001788 -0.000000044 40 1 -0.000001522 -0.000001018 0.000000123 41 1 -0.000000981 -0.000000515 0.000000082 42 1 -0.000000300 0.000001889 0.000000016 43 1 0.000000642 0.000002051 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000060 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 124 140 DE= -4.14D-11 DEPred=-4.90D-11 R= 8.44D-01 Trust test= 8.44D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00347 0.00409 0.00650 0.00900 0.01100 Eigenvalues --- 0.01289 0.01518 0.01590 0.01634 0.01820 Eigenvalues --- 0.01874 0.01944 0.02035 0.02068 0.02103 Eigenvalues --- 0.02124 0.02154 0.02163 0.02190 0.02211 Eigenvalues --- 0.02213 0.02235 0.02246 0.02300 0.02436 Eigenvalues --- 0.02463 0.02552 0.02607 0.02679 0.02731 Eigenvalues --- 0.03324 0.03570 0.04648 0.05299 0.05530 Eigenvalues --- 0.05751 0.06068 0.06221 0.07062 0.07511 Eigenvalues --- 0.07659 0.08343 0.09131 0.10219 0.12558 Eigenvalues --- 0.13202 0.14796 0.15718 0.15871 0.15968 Eigenvalues --- 0.16000 0.16004 0.16013 0.16045 0.16093 Eigenvalues --- 0.16664 0.17817 0.18351 0.19780 0.21216 Eigenvalues --- 0.21976 0.22497 0.22865 0.23047 0.23883 Eigenvalues --- 0.24206 0.24335 0.24546 0.24970 0.25011 Eigenvalues --- 0.25246 0.25363 0.26004 0.27092 0.27729 Eigenvalues --- 0.28752 0.29912 0.30752 0.31175 0.32412 Eigenvalues --- 0.32636 0.33204 0.34406 0.34803 0.35016 Eigenvalues --- 0.35058 0.35230 0.35258 0.35358 0.35424 Eigenvalues --- 0.35453 0.35503 0.35617 0.35783 0.35795 Eigenvalues --- 0.35986 0.36068 0.36638 0.40518 0.41372 Eigenvalues --- 0.42414 0.42555 0.43241 0.45860 0.46579 Eigenvalues --- 0.46712 0.47830 0.48423 0.48560 0.49946 Eigenvalues --- 0.50585 0.51246 0.51895 0.52509 0.53575 Eigenvalues --- 0.54836 0.56920 0.57382 0.58158 0.61321 Eigenvalues --- 0.64778 0.67242 1.28543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.13006058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.47111689D-03 Quartic linear search produced a step of -0.20452. Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 0.00000 2.45980 R14 2.60226 0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19200 0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 -0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 -0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 -0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 -0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 -0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 -0.00000 0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 -0.00000 0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 -0.00000 0.00000 2.27722 A8 1.94934 -0.00000 -0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 -0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 -0.00000 0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 -0.00000 0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 -0.00000 0.00000 1.89026 A17 1.90538 0.00000 -0.00000 0.00000 0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 -0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 -0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 -0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 -0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 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A43 2.11020 0.00000 -0.00000 0.00000 0.00000 2.11020 A44 2.19299 0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 -0.00000 0.00000 -0.00000 -0.00000 2.02675 A46 2.12869 0.00000 -0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 -0.00000 -0.00000 0.00000 0.00000 1.92618 A48 1.94702 -0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 -0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 -0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 -0.00000 -0.00000 -0.00000 -0.00000 1.93173 A53 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A54 2.24908 0.00000 -0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 -0.00000 0.00000 -0.00000 0.00000 2.07828 A57 2.20778 0.00000 -0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 -0.00000 -0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 -0.00000 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0.49362 D57 1.17486 -0.00000 0.00000 -0.00001 -0.00000 1.17485 D58 -2.06380 0.00000 0.00000 -0.00000 -0.00000 -2.06380 D59 -0.23622 0.00000 0.00000 -0.00000 -0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 -0.00000 -0.00000 -2.57341 D61 2.28089 0.00000 -0.00000 0.00000 0.00000 2.28089 D62 -0.05630 0.00000 -0.00000 0.00000 0.00000 -0.05630 D63 3.12890 0.00000 0.00000 -0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 -0.00000 0.00000 -2.49024 D71 -0.25004 -0.00000 -0.00000 0.00000 -0.00000 -0.25004 D72 2.71212 0.00000 -0.00000 0.00000 0.00000 2.71212 D73 2.79425 0.00000 -0.00000 0.00000 0.00000 2.79425 D74 -0.24736 -0.00000 -0.00000 0.00000 0.00000 -0.24736 D75 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0.00000 0.00000 3.13399 D94 -0.00639 0.00000 -0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 -0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.022827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727215 5.241085 7.313616 2 9 0 -1.081357 8.017152 3.886898 3 9 0 3.942456 9.708328 4.066153 4 8 0 3.113864 5.632730 4.849605 5 1 0 3.282122 5.418399 3.910314 6 7 0 5.206248 7.486941 0.927400 7 7 0 4.349414 6.049170 2.434144 8 7 0 4.957286 7.084202 3.061988 9 7 0 2.067183 7.504671 8.473889 10 7 0 -0.540584 9.411107 15.373819 11 6 0 4.522823 6.339684 1.157282 12 6 0 5.457087 7.928635 2.149185 13 6 0 4.960864 7.154019 4.513246 14 6 0 3.562651 6.916478 5.053997 15 6 0 2.450276 8.030527 4.955650 16 6 0 1.092424 7.559622 4.617341 17 6 0 0.153116 8.435563 4.211297 18 6 0 0.395689 9.854141 4.353574 19 6 0 1.685402 10.264658 4.333169 20 6 0 2.693474 9.394607 4.472770 21 6 0 3.119546 7.537863 6.307041 22 6 0 2.338261 6.871693 7.369262 23 6 0 1.066926 5.465427 8.879552 24 6 0 1.346006 6.720200 9.346120 25 6 0 0.942465 7.281829 10.650002 26 6 0 0.409320 6.470504 11.659571 27 6 0 0.024152 7.012980 12.874869 28 6 0 0.174526 8.386490 13.099246 29 6 0 0.712688 9.206918 12.101768 30 6 0 1.092247 8.653152 10.889191 31 6 0 -0.220867 8.953117 14.357195 32 1 0 4.143347 5.700715 0.373294 33 1 0 5.982899 8.833417 2.414367 34 1 0 0.856105 6.508080 4.713489 35 1 0 -0.443174 10.491887 4.627520 36 1 0 3.765451 8.310114 6.711939 37 1 0 0.508866 4.673435 9.356972 38 1 0 0.301199 5.402498 11.506956 39 1 0 -0.386347 6.377570 13.651160 40 1 0 0.829807 10.270154 12.277742 41 1 0 1.509373 9.282306 10.112192 42 1 0 5.360753 8.120037 4.807266 43 1 0 5.603796 6.363893 4.908947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228481 0.000000 3 F 5.950593 5.303857 0.000000 4 O 2.854388 4.920585 4.232122 0.000000 5 H 3.745883 5.078781 4.343250 0.978016 0.000000 6 N 7.611261 6.969487 4.047654 4.816624 4.108395 7 N 5.598051 5.956235 4.027220 2.744897 1.927710 8 N 5.648609 6.165719 2.987351 2.949670 2.510126 9 N 2.566248 5.587166 5.272654 4.211310 5.162830 10 N 9.354083 11.583820 12.167551 11.763936 12.726615 11 C 6.850021 6.455350 4.488443 4.014748 3.157102 12 C 6.914205 6.765999 3.022612 4.249017 3.759434 13 C 4.685923 6.135613 2.785954 2.416375 2.488791 14 C 3.358816 4.913290 2.985718 1.375207 1.905505 15 C 3.723413 3.689830 2.415123 2.490185 2.933923 16 C 3.612267 2.338420 3.611568 2.802334 3.143167 17 C 4.723013 1.343215 4.000012 4.126662 4.357126 18 C 5.640486 2.402911 3.561380 5.045278 5.310723 19 C 5.841327 3.592408 2.339892 4.874625 5.120014 20 C 5.124042 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871796 3.226403 2.398683 3.203569 22 C 1.742228 5.013255 4.640093 2.912947 3.868754 23 C 1.714196 6.004416 7.031336 4.523098 5.440830 24 C 2.542474 6.113696 6.599129 4.952430 5.915337 25 C 3.988977 7.097614 7.631179 6.409298 7.373585 26 C 4.704854 8.064036 8.979229 7.375098 8.331321 27 C 6.080097 9.111209 10.010569 8.709551 9.670590 28 C 6.765939 9.304892 9.876301 9.180386 10.144121 29 C 6.299483 8.492245 8.674901 8.434117 9.383751 30 C 4.982983 7.359426 7.469332 7.048864 7.997743 31 C 8.196720 10.547208 11.126956 10.608472 11.571624 32 H 7.363221 6.708862 5.453305 4.593672 3.651291 33 H 7.417435 7.262118 2.767179 4.940258 4.603739 34 H 3.020723 2.591199 4.492904 2.425333 2.778138 35 H 6.284633 2.660848 4.490306 6.026048 6.335021 36 H 3.733009 5.617671 2.997752 3.325844 4.055210 37 H 2.445793 6.605373 8.070467 5.293639 6.157272 38 H 4.432119 8.173932 9.336191 7.230796 8.160583 39 H 6.776666 9.925325 11.031991 9.501243 10.452834 40 H 7.123161 8.895776 8.799683 9.049852 9.978337 41 H 4.920463 6.860523 6.531154 6.602168 7.519023 42 H 5.269986 6.508336 2.254658 3.352163 3.524780 43 H 4.697979 6.961977 3.828263 2.595743 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618578 6.149647 0.000000 10 N 15.666127 14.235515 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400703 12 C 1.323167 2.200120 1.340179 7.188399 14.596600 13 C 3.609618 2.432535 1.452940 4.917625 12.381939 14 C 4.478353 2.869643 2.437466 3.778631 11.382374 15 C 4.910974 3.726995 3.281248 3.577888 10.926550 16 C 5.526708 4.201880 4.193126 3.978207 11.036146 17 C 6.100656 5.144129 5.121244 4.764442 11.226523 18 C 6.362687 5.813257 5.490803 5.029005 11.068815 19 C 5.631282 5.336065 4.736711 4.990877 11.295111 20 C 4.745826 4.253243 3.528898 4.469122 11.370676 21 C 5.770395 4.327598 3.756789 2.409108 9.955504 22 C 7.078239 5.392279 5.045499 1.301669 8.877460 23 C 9.190062 7.256636 7.183271 2.307292 7.767109 24 C 9.293235 7.566119 7.257008 1.377055 6.865374 25 C 10.618423 8.979258 8.586955 2.459699 5.389593 26 C 11.799287 10.040437 9.745720 3.737190 4.831676 27 C 13.031531 11.342203 10.983329 4.876922 3.509229 28 C 13.201563 11.689190 11.194521 5.074809 2.595169 29 C 12.166220 10.800930 10.209807 4.230108 3.509801 30 C 10.840772 9.427496 8.869342 2.846611 4.832445 31 C 14.558938 13.095019 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146887 33 H 2.151106 3.228110 2.128626 7.335953 14.520226 34 H 5.849478 4.196334 4.458594 4.074372 11.136468 35 H 7.391655 6.893296 6.574814 5.479043 10.800950 36 H 6.017841 4.873644 4.030567 2.576299 9.735619 37 H 10.051811 8.035422 8.076327 3.350236 7.729769 38 H 11.846157 9.956011 9.789012 4.091128 5.632954 39 H 13.942808 12.180177 11.882100 5.839033 3.491947 40 H 12.479174 11.273897 10.588507 4.862951 3.493083 41 H 10.062337 8.801785 8.150162 2.480963 5.648330 42 H 3.934214 3.308020 2.069235 4.966930 12.171470 43 H 4.155960 2.792342 2.085205 5.149544 12.512092 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054505 3.612657 1.517840 0.000000 15 C 4.645643 4.114310 2.695744 1.577389 0.000000 16 C 5.022738 5.027748 3.891037 2.589657 1.476470 17 C 5.728356 5.713265 4.984773 3.826577 2.448481 18 C 6.292927 5.846765 5.306314 4.376083 2.812364 19 C 5.791601 4.944937 4.520747 3.905633 2.442101 20 C 4.865340 3.896880 3.187934 2.689687 1.467322 21 C 5.470359 4.785872 2.599132 1.467167 1.586473 22 C 6.606364 6.171986 3.887748 2.619463 2.679732 23 C 8.505352 8.404687 6.089231 4.792605 4.887781 24 C 8.791702 8.375989 6.050791 4.834704 4.713024 25 C 10.189128 9.646972 7.336459 6.189840 5.937986 26 C 11.279898 10.865246 8.500219 7.333212 7.179257 27 C 12.569536 12.058007 9.711219 8.584657 8.344790 28 C 12.872747 12.166303 9.906938 8.852478 8.463091 29 C 11.938171 11.099425 8.935718 7.939740 7.447826 30 C 10.575019 9.796145 7.606988 6.570268 6.118726 31 C 14.267808 13.502750 11.269003 10.247556 9.817089 32 H 1.080241 3.137409 4.463141 4.870757 5.412255 33 H 3.151316 1.079551 2.875800 4.062008 4.425176 34 H 5.110752 5.455518 4.160093 2.758283 2.217626 35 H 7.344690 6.893874 6.352798 5.386285 3.812875 36 H 5.942257 4.881177 2.756777 2.175344 2.211878 37 H 9.280256 9.329170 7.031022 5.733449 5.866069 38 H 11.216781 10.978727 8.584421 7.387143 7.378664 39 H 13.423799 12.994113 10.615885 9.476086 9.294654 40 H 12.359271 11.379020 9.330773 8.420099 7.826550 41 H 9.895975 8.990348 6.913074 5.949658 5.389079 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904366 3.175883 1.092814 2.119590 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741352 4.074380 3.659010 2.644539 22 C 3.098133 4.146480 4.665078 4.599598 3.857582 23 C 4.748973 5.607973 6.340019 6.639634 6.124038 24 C 4.809395 5.543633 5.970779 6.148825 5.719936 25 C 6.040915 6.588710 6.823544 7.025070 6.759294 26 C 7.158619 7.707392 8.051507 8.348662 8.088131 27 C 8.344267 8.780539 8.990145 9.289446 9.131961 28 C 8.571404 8.888111 8.870721 9.091445 9.043091 29 C 7.672967 7.947807 7.781638 7.900387 7.884184 30 C 6.366467 6.747117 6.681455 6.777183 6.654633 31 C 9.926295 10.165972 10.063022 10.287619 10.314561 32 H 5.547576 6.175079 6.865749 6.523165 5.705495 33 H 5.512930 6.113397 6.001610 4.919221 3.920749 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395215 4.393313 3.715561 2.709084 37 H 5.579849 6.384210 7.203228 7.608193 7.135643 38 H 7.262645 7.902408 8.425967 8.776095 8.434435 39 H 9.230054 9.676641 9.957069 10.306627 10.140545 40 H 8.130049 8.300071 7.946946 7.990514 8.072015 41 H 5.773636 6.113671 5.893128 5.864564 5.763488 42 H 4.309149 5.251116 5.278713 4.281632 2.975028 43 H 4.676246 5.872686 6.294016 5.558894 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270228 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133217 4.137154 3.768406 2.486315 1.400062 31 C 8.829853 7.727397 6.620194 5.705426 4.229637 32 H 6.295445 7.319365 9.048544 9.453892 10.879168 33 H 5.003015 6.456217 8.792541 8.603236 9.779524 34 H 2.953476 3.063026 4.299727 4.663289 5.987347 35 H 4.923416 5.325348 6.754664 6.300157 6.963818 36 H 1.085130 2.130258 4.480271 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288242 4.840317 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070725 4.653150 3.404464 40 H 6.953962 6.157770 5.889764 4.632822 3.404749 41 H 4.484966 3.744566 4.035311 2.679169 2.147681 42 H 2.758851 4.154232 6.485940 6.219239 7.373020 43 H 3.082915 4.120040 6.095583 6.159889 7.451867 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912833 13.227970 13.598338 12.712985 11.340643 33 H 11.050880 12.175499 12.169782 11.034508 9.786400 34 H 6.960538 8.219197 8.620551 7.867080 6.541895 35 H 8.145429 8.963256 8.751251 7.671476 6.704251 36 H 6.255146 7.325407 7.327910 6.258903 4.971230 37 H 2.922556 4.252531 5.282346 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736073 9.783909 8.717544 7.449441 43 H 8.518502 9.747290 10.032391 9.151087 7.833141 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458536 4.166984 0.000000 34 H 10.006955 5.504098 6.080886 0.000000 35 H 9.853112 7.879717 6.995927 4.191209 0.000000 36 H 8.646047 6.865143 4.864160 3.963006 5.178558 37 H 6.621965 9.745318 9.770888 5.004840 7.558338 38 H 4.582937 11.781743 11.257358 6.905174 8.589680 39 H 2.675690 14.045568 13.147776 9.024559 9.917505 40 H 2.676309 13.174794 11.220728 8.448184 7.758579 41 H 4.595884 10.705688 8.914620 6.104841 5.946188 42 H 11.092775 5.195700 2.573314 4.785295 6.272444 43 H 11.397376 4.810911 3.530609 4.753899 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591469 2.279713 0.000000 39 H 8.314141 4.705904 2.453791 0.000000 40 H 6.590745 6.321167 4.956572 4.303199 0.000000 41 H 4.194850 4.776302 4.296273 4.955355 2.475330 42 H 2.491766 7.491308 8.824395 10.690173 8.997804 43 H 3.227703 6.971433 8.519127 10.597560 9.609838 41 42 43 41 H 0.000000 42 H 6.657795 0.000000 43 H 7.235689 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798264566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456782646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000012 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3450 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2357 1834. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001379 -0.000000228 -0.000000116 2 9 -0.000000285 -0.000001683 0.000000015 3 9 -0.000001171 0.000001195 0.000000046 4 8 0.000000958 0.000000657 -0.000000113 5 1 0.000001271 0.000000781 -0.000000077 6 7 -0.000000038 0.000001937 0.000000091 7 7 0.000000727 0.000001272 -0.000000130 8 7 0.000000330 0.000001804 0.000000082 9 7 0.000000161 -0.000000203 -0.000000026 10 7 -0.000000941 -0.000001984 0.000000054 11 6 0.000000844 0.000001841 -0.000000176 12 6 -0.000000164 0.000002076 -0.000000320 13 6 0.000000191 0.000001705 0.000000080 14 6 0.000000368 0.000000960 0.000000024 15 6 -0.000000303 0.000000108 -0.000000078 16 6 0.000000049 -0.000000459 0.000000006 17 6 -0.000000444 -0.000000937 0.000000113 18 6 -0.000001295 -0.000000906 0.000000084 19 6 -0.000001528 -0.000000108 0.000000144 20 6 -0.000001035 0.000000421 0.000000187 21 6 -0.000000049 0.000000586 0.000000075 22 6 0.000000424 0.000000113 -0.000000035 23 6 0.000001065 -0.000000703 -0.000000144 24 6 0.000000569 -0.000000582 -0.000000018 25 6 0.000000182 -0.000000874 0.000000003 26 6 0.000000663 -0.000001230 -0.000000028 27 6 0.000000256 -0.000001610 -0.000000104 28 6 -0.000000371 -0.000001463 -0.000000015 29 6 -0.000000731 -0.000001060 0.000000055 30 6 -0.000000605 -0.000000786 0.000000047 31 6 -0.000000837 -0.000001622 0.000000265 32 1 0.000001010 0.000001478 -0.000000056 33 1 -0.000000724 0.000002354 0.000000069 34 1 0.000000610 -0.000000633 -0.000000071 35 1 -0.000001636 -0.000001350 0.000000158 36 1 -0.000000420 0.000000908 0.000000017 37 1 0.000001613 -0.000001062 -0.000000150 38 1 0.000001161 -0.000001266 -0.000000133 39 1 0.000000630 -0.000001767 -0.000000068 40 1 -0.000001413 -0.000001029 0.000000182 41 1 -0.000000868 -0.000000549 0.000000138 42 1 -0.000000240 0.000001902 0.000000004 43 1 0.000000636 0.000001995 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000099 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 124 141 DE= 4.05D-11 DEPred=-2.02D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00355 0.00384 0.00651 0.00907 0.01102 Eigenvalues --- 0.01291 0.01517 0.01590 0.01646 0.01820 Eigenvalues --- 0.01875 0.01946 0.02031 0.02069 0.02103 Eigenvalues --- 0.02125 0.02154 0.02164 0.02194 0.02212 Eigenvalues --- 0.02213 0.02235 0.02248 0.02288 0.02436 Eigenvalues --- 0.02466 0.02552 0.02600 0.02688 0.02748 Eigenvalues --- 0.03349 0.03575 0.05025 0.05298 0.05734 Eigenvalues --- 0.05879 0.05958 0.06308 0.07135 0.07238 Eigenvalues --- 0.07649 0.08346 0.09135 0.10221 0.12543 Eigenvalues --- 0.13183 0.14814 0.15717 0.15871 0.15969 Eigenvalues --- 0.16000 0.16004 0.16014 0.16047 0.16095 Eigenvalues --- 0.16701 0.17829 0.18363 0.19718 0.21222 Eigenvalues --- 0.21976 0.22497 0.22864 0.23050 0.23883 Eigenvalues --- 0.24190 0.24340 0.24546 0.24973 0.25009 Eigenvalues --- 0.25258 0.25367 0.26005 0.27107 0.27718 Eigenvalues --- 0.28778 0.29925 0.30773 0.31196 0.32412 Eigenvalues --- 0.32625 0.33196 0.34401 0.34806 0.35016 Eigenvalues --- 0.35066 0.35231 0.35253 0.35357 0.35424 Eigenvalues --- 0.35449 0.35503 0.35617 0.35780 0.35790 Eigenvalues --- 0.35988 0.36071 0.36664 0.40564 0.41438 Eigenvalues --- 0.42412 0.42551 0.43129 0.45858 0.46581 Eigenvalues --- 0.46710 0.47831 0.48417 0.48567 0.49953 Eigenvalues --- 0.50625 0.51209 0.51933 0.52512 0.53703 Eigenvalues --- 0.54836 0.56907 0.57482 0.58171 0.61340 Eigenvalues --- 0.64749 0.67225 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.16569264D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.55078646D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 0.00000 0.00000 2.11320 A26 2.02370 -0.00000 0.00000 0.00000 0.00000 2.02370 A27 2.16543 0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95360 -0.00000 0.00000 -0.00000 -0.00000 1.95360 A29 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09783 0.00000 0.00000 -0.00000 -0.00000 2.09783 A32 2.08339 -0.00000 0.00000 0.00000 0.00000 2.08339 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10727 -0.00000 0.00000 0.00000 0.00000 2.10727 A35 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08432 -0.00000 0.00000 0.00000 0.00000 2.08432 A37 2.04408 0.00000 0.00000 -0.00000 -0.00000 2.04408 A38 2.06018 -0.00000 0.00000 0.00000 0.00000 2.06018 A39 2.16546 0.00000 0.00000 0.00000 0.00000 2.16546 A40 2.11614 0.00000 0.00000 0.00000 0.00000 2.11614 A41 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 A42 2.11062 -0.00000 0.00000 0.00000 0.00000 2.11062 A43 2.11020 -0.00000 0.00000 -0.00000 -0.00000 2.11019 A44 2.19299 0.00000 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2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 -0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00000 0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 -0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00003 -0.00003 -1.87338 D79 -2.66925 -0.00000 0.00000 -0.00003 -0.00003 -2.66929 D80 0.45547 -0.00000 0.00000 -0.00003 -0.00003 0.45545 D81 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 0.00000 0.00000 -0.00001 -0.00001 -3.12201 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95249 -0.00000 0.00000 -0.00006 -0.00006 -2.95255 D86 0.18971 -0.00000 0.00000 -0.00006 -0.00006 0.18965 D87 0.19965 -0.00000 0.00000 -0.00006 -0.00006 0.19959 D88 -2.94133 -0.00000 0.00000 -0.00006 -0.00006 -2.94139 D89 -3.13200 0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00001 -0.00001 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00001 -0.00001 -3.12039 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.019470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727181 5.241104 7.313606 2 9 0 -1.081362 8.017089 3.886843 3 9 0 3.942424 9.708330 4.066129 4 8 0 3.113880 5.632732 4.849618 5 1 0 3.282142 5.418400 3.910328 6 7 0 5.206279 7.486950 0.927417 7 7 0 4.349421 6.049191 2.434159 8 7 0 4.957295 7.084220 3.062005 9 7 0 2.067172 7.504679 8.473890 10 7 0 -0.540525 9.411096 15.373852 11 6 0 4.522842 6.339700 1.157298 12 6 0 5.457109 7.928648 2.149203 13 6 0 4.960863 7.154042 4.513262 14 6 0 3.562649 6.916488 5.054003 15 6 0 2.450259 8.030518 4.955635 16 6 0 1.092418 7.559593 4.617313 17 6 0 0.153102 8.435518 4.211253 18 6 0 0.395654 9.854100 4.353525 19 6 0 1.685361 10.264633 4.333128 20 6 0 2.693445 9.394598 4.472743 21 6 0 3.119522 7.537879 6.307037 22 6 0 2.338242 6.871706 7.369259 23 6 0 1.066903 5.465439 8.879547 24 6 0 1.345993 6.720209 9.346121 25 6 0 0.942466 7.281833 10.650009 26 6 0 0.409258 6.470518 11.659554 27 6 0 0.024105 7.012990 12.874858 28 6 0 0.174557 8.386487 13.099267 29 6 0 0.712781 9.206904 12.101813 30 6 0 1.092323 8.653143 10.889229 31 6 0 -0.220821 8.953110 14.357223 32 1 0 4.143366 5.700731 0.373308 33 1 0 5.982925 8.833427 2.414386 34 1 0 0.856112 6.508048 4.713464 35 1 0 -0.443220 10.491837 4.627460 36 1 0 3.765412 8.310143 6.711934 37 1 0 0.508843 4.673447 9.356965 38 1 0 0.301072 5.402523 11.506914 39 1 0 -0.386444 6.377587 13.651128 40 1 0 0.829960 10.270129 12.277812 41 1 0 1.509496 9.282290 10.112250 42 1 0 5.360740 8.120065 4.807281 43 1 0 5.603799 6.363924 4.908972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228452 0.000000 3 F 5.950589 5.303854 0.000000 4 O 2.854390 4.920584 4.232119 0.000000 5 H 3.745882 5.078771 4.343241 0.978016 0.000000 6 N 7.611265 6.969483 4.047638 4.816629 4.108401 7 N 5.598048 5.956200 4.027191 2.744893 1.927707 8 N 5.648613 6.165711 2.987337 2.949671 2.510129 9 N 2.566248 5.587203 5.272666 4.211310 5.162830 10 N 9.354085 11.583917 12.167571 11.763937 12.726617 11 C 6.850019 6.455320 4.488413 4.014748 3.157104 12 C 6.914211 6.766005 3.022606 4.249022 3.759440 13 C 4.685932 6.135612 2.785952 2.416374 2.488793 14 C 3.358818 4.913290 2.985716 1.375207 1.905504 15 C 3.723400 3.689830 2.415124 2.490183 2.933915 16 C 3.612245 2.338420 3.611566 2.802333 3.143156 17 C 4.722986 1.343215 4.000009 4.126660 4.357115 18 C 5.640459 2.402911 3.561379 5.045276 5.310714 19 C 5.841305 3.592406 2.339892 4.874621 5.120005 20 C 5.124030 4.060785 1.350448 3.804002 4.058698 21 C 2.868270 4.871797 3.226405 2.398684 3.203568 22 C 1.742228 5.013264 4.640097 2.912948 3.868754 23 C 1.714196 6.004419 7.031339 4.523100 5.440830 24 C 2.542474 6.113727 6.599139 4.952431 5.915338 25 C 3.988978 7.097668 7.631193 6.409299 7.373586 26 C 4.704854 8.064047 8.979242 7.375100 8.331321 27 C 6.080097 9.111239 10.010583 8.709552 9.670591 28 C 6.765941 9.304974 9.876319 9.180386 10.144123 29 C 6.299485 8.492370 8.674920 8.434116 9.383753 30 C 4.982985 7.359544 7.469350 7.048864 7.997745 31 C 8.196722 10.547299 11.126975 10.608472 11.571626 32 H 7.363215 6.708817 5.453269 4.593671 3.651291 33 H 7.417445 7.262141 2.767192 4.940265 4.603747 34 H 3.020703 2.591199 4.492901 2.425331 2.778126 35 H 6.284602 2.660849 4.490306 6.026045 6.335012 36 H 3.733014 5.617672 2.997757 3.325845 4.055210 37 H 2.445792 6.605372 8.070469 5.293640 6.157272 38 H 4.432119 8.173895 9.336203 7.230800 8.160585 39 H 6.776666 9.925328 11.032006 9.501245 10.452834 40 H 7.123163 8.895937 8.799704 9.049851 9.978340 41 H 4.920466 6.860683 6.531173 6.602167 7.519026 42 H 5.269993 6.508340 2.254664 3.352163 3.524782 43 H 4.697995 6.961975 3.828264 2.595739 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173345 6.618569 6.149642 0.000000 10 N 15.666128 14.235506 13.682908 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805127 15.400700 12 C 1.323167 2.200121 1.340179 7.188400 14.596596 13 C 3.609618 2.432535 1.452941 4.917618 12.381921 14 C 4.478354 2.869634 2.437464 3.778630 11.382372 15 C 4.910972 3.726971 3.281241 3.577902 10.926575 16 C 5.526704 4.201850 4.193118 3.978235 11.036200 17 C 6.100653 5.144095 5.121236 4.764473 11.226597 18 C 6.362683 5.813225 5.490796 5.029032 11.068888 19 C 5.631275 5.336033 4.736701 4.990896 11.295162 20 C 4.745818 4.253214 3.528888 4.469137 11.370708 21 C 5.770395 4.327589 3.756787 2.409107 9.955502 22 C 7.078241 5.392271 5.045498 1.301669 8.877460 23 C 9.190066 7.256633 7.183273 2.307291 7.767112 24 C 9.293238 7.566113 7.257005 1.377055 6.865375 25 C 10.618426 8.979250 8.586950 2.459699 5.389593 26 C 11.799292 10.040434 9.745724 3.737194 4.831676 27 C 13.031535 11.342198 10.983330 4.876925 3.509229 28 C 13.201565 11.689182 11.194513 5.074809 2.595169 29 C 12.166220 10.800919 10.209791 4.230103 3.509801 30 C 10.840772 9.427484 8.869328 2.846606 4.832445 31 C 14.558939 13.095011 12.565333 6.476609 1.159956 32 H 2.151139 2.100235 3.131391 8.554778 16.146887 33 H 2.151106 3.228111 2.128627 7.335958 14.520222 34 H 5.849474 4.196306 4.458587 4.074401 11.136524 35 H 7.391651 6.893264 6.574806 5.479070 10.801037 36 H 6.017839 4.873636 4.030566 2.576292 9.735605 37 H 10.051815 8.035419 8.076329 3.350237 7.729775 38 H 11.846165 9.956012 9.789025 4.091137 5.632953 39 H 13.942814 12.180174 11.882105 5.839038 3.491947 40 H 12.479171 11.273883 10.588485 4.862945 3.493083 41 H 10.062336 8.801771 8.150141 2.480953 5.648330 42 H 3.934214 3.308020 2.069235 4.966922 12.171446 43 H 4.155958 2.792350 2.085206 5.149534 12.512062 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054500 3.612660 1.517839 0.000000 15 C 4.645625 4.114314 2.695744 1.577387 0.000000 16 C 5.022714 5.027753 3.891037 2.589657 1.476471 17 C 5.728327 5.713271 4.984772 3.826577 2.448481 18 C 6.292898 5.846771 5.306313 4.376082 2.812364 19 C 5.791571 4.944941 4.520745 3.905630 2.442100 20 C 4.865313 3.896882 3.187933 2.689685 1.467323 21 C 5.470352 4.785875 2.599133 1.467168 1.586472 22 C 6.606359 6.171989 3.887747 2.619464 2.679735 23 C 8.505350 8.404692 6.089232 4.792607 4.887780 24 C 8.791700 8.375991 6.050787 4.834704 4.713034 25 C 10.189125 9.646973 7.336450 6.189840 5.938002 26 C 11.279897 10.865253 8.500223 7.333217 7.179263 27 C 12.569533 12.058011 9.711218 8.584659 8.344800 28 C 12.872744 12.166301 9.906923 8.852476 8.463113 29 C 11.938168 11.099417 8.935690 7.939734 7.447858 30 C 10.575016 9.796138 7.606961 6.570262 6.118758 31 C 14.267805 13.502747 11.268986 10.247554 9.817113 32 H 1.080241 3.137408 4.463142 4.870749 5.412230 33 H 3.151316 1.079551 2.875800 4.062015 4.425193 34 H 5.110730 5.455521 4.160092 2.758284 2.217627 35 H 7.344661 6.893880 6.352797 5.386283 3.812875 36 H 5.942250 4.881178 2.756779 2.175344 2.211878 37 H 9.280255 9.329175 7.031024 5.733450 5.866067 38 H 11.216782 10.978742 8.584441 7.387153 7.378660 39 H 13.423797 12.994121 10.615892 9.476091 9.294658 40 H 12.359267 11.379006 9.330734 8.420090 7.826590 41 H 9.895972 8.990335 6.913034 5.949648 5.389123 42 H 4.146583 2.666704 1.086070 2.177751 2.915634 43 H 3.904371 3.175879 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639089 3.741352 4.074377 3.659006 2.644538 22 C 3.098141 4.146486 4.665080 4.599598 3.857584 23 C 4.748976 5.607973 6.340015 6.639629 6.124038 24 C 4.809417 5.543658 5.970798 6.148838 5.719947 25 C 6.040948 6.588752 6.823582 7.025096 6.759313 26 C 7.158628 7.707400 8.051513 8.348668 8.088139 27 C 8.344287 8.780562 8.990165 9.289462 9.131975 28 C 8.571451 8.888175 8.870782 9.091488 9.043119 29 C 7.673038 7.947906 7.781735 7.900454 7.884223 30 C 6.366537 6.747211 6.681548 6.777246 6.654671 31 C 9.926345 10.166042 10.063091 10.287667 10.314591 32 H 5.547542 6.175038 6.865708 6.523125 5.705461 33 H 5.512948 6.113419 6.001635 4.919245 3.920768 34 H 1.082050 2.112245 3.396711 3.865778 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477882 4.395214 4.393309 3.715557 2.709083 37 H 5.579848 6.384206 7.203221 7.608186 7.135641 38 H 7.262629 7.902381 8.425940 8.776080 8.434433 39 H 9.230059 9.676643 9.957070 10.306630 10.140553 40 H 8.130138 8.300199 7.947076 7.990603 8.072065 41 H 5.773731 6.113803 5.893261 5.864655 5.763539 42 H 4.309152 5.251119 5.278717 4.281635 2.975031 43 H 4.676244 5.872684 6.294016 5.558893 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889224 2.423811 0.000000 24 C 3.612482 2.217091 1.367490 0.000000 25 C 4.864827 3.588832 2.539548 1.475934 0.000000 26 C 6.093786 4.721076 3.028385 2.508344 1.400615 27 C 7.279656 5.973843 4.409631 3.779563 2.421903 28 C 7.451667 6.309444 5.209111 4.270229 2.794425 29 C 6.492880 5.521987 4.950450 3.765429 2.422063 30 C 5.133209 4.137151 3.768411 2.486316 1.400062 31 C 8.829851 7.727398 6.620197 5.705427 4.229638 32 H 6.295435 7.319357 9.048540 9.453888 10.879164 33 H 5.003024 6.456224 8.792549 8.603242 9.779527 34 H 2.953481 3.063038 4.299734 4.663315 5.987384 35 H 4.923412 5.325349 6.754657 6.300177 6.963860 36 H 1.085130 2.130256 4.480272 3.914130 4.953269 37 H 4.931803 3.482817 1.080098 2.211373 2.943411 38 H 6.288253 4.840325 2.737428 2.738098 2.162748 39 H 8.220326 6.865125 5.070721 4.653151 3.404464 40 H 6.953952 6.157766 5.889770 4.632822 3.404749 41 H 4.484953 3.744560 4.035318 2.679169 2.147681 42 H 2.758852 4.154230 6.485941 6.219233 7.373008 43 H 3.082919 4.120039 6.095586 6.159882 7.451852 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720391 32 H 11.912828 13.227966 13.598336 12.712985 11.340643 33 H 11.050893 12.175508 12.169781 11.034498 9.786391 34 H 6.960550 8.219219 8.620600 7.867152 6.541965 35 H 8.145432 8.963277 8.751323 7.671593 6.704360 36 H 6.255152 7.325408 7.327898 6.258876 4.971201 37 H 2.922550 4.252529 5.282351 5.303585 4.304214 38 H 1.084259 2.131100 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147473 41 H 3.392747 3.871448 3.392167 2.144481 1.083308 42 H 8.613467 9.736071 9.783890 8.717508 7.449406 43 H 8.518508 9.747288 10.032366 9.151042 7.833098 31 32 33 34 35 31 C 0.000000 32 H 15.005797 0.000000 33 H 13.458534 4.166984 0.000000 34 H 10.007007 5.504067 6.080901 0.000000 35 H 9.853194 7.879675 6.995953 4.191210 0.000000 36 H 8.646033 6.865133 4.864166 3.963011 5.178552 37 H 6.621971 9.745315 9.770896 5.004844 7.558327 38 H 4.582936 11.781737 11.257380 6.905159 8.589644 39 H 2.675690 14.045562 13.147790 9.024567 9.917503 40 H 2.676309 13.174797 11.220710 8.448272 7.758739 41 H 4.595884 10.705691 8.914603 6.104934 5.946346 42 H 11.092753 5.195699 2.573314 4.785297 6.272447 43 H 11.397348 4.810918 3.530601 4.753896 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591489 2.279692 0.000000 39 H 8.314150 4.705897 2.453790 0.000000 40 H 6.590707 6.321180 4.956571 4.303199 0.000000 41 H 4.194803 4.776316 4.296274 4.955355 2.475329 42 H 2.491768 7.491309 8.824418 10.690181 8.997754 43 H 3.227710 6.971437 8.519157 10.597570 9.609776 41 42 43 41 H 0.000000 42 H 6.657743 0.000000 43 H 7.235626 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258671 0.0643698 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796585548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455103642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000029 -0.000032 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1689 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3199 1150. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001670 -0.000000573 0.000000049 2 9 -0.000000191 -0.000001659 0.000000059 3 9 -0.000001277 0.000001275 0.000000162 4 8 0.000001094 0.000000587 0.000000247 5 1 0.000001193 0.000000869 -0.000000150 6 7 -0.000000757 0.000002585 -0.000000268 7 7 0.000000963 0.000001744 -0.000000283 8 7 0.000000231 0.000001892 -0.000000055 9 7 0.000000210 -0.000000154 0.000000220 10 7 -0.000001015 -0.000001894 0.000000156 11 6 0.000001227 0.000001103 0.000000026 12 6 0.000000316 0.000001503 0.000000115 13 6 0.000000162 0.000001858 -0.000000130 14 6 -0.000000052 0.000000635 -0.000000009 15 6 -0.000000008 0.000000529 -0.000000309 16 6 -0.000000022 -0.000000400 0.000000096 17 6 -0.000000674 -0.000001055 0.000000066 18 6 -0.000001350 -0.000000908 0.000000066 19 6 -0.000001325 0.000000029 0.000000072 20 6 -0.000001166 0.000000315 0.000000288 21 6 0.000000128 0.000000389 0.000000104 22 6 -0.000000006 0.000000241 -0.000000202 23 6 0.000000944 -0.000000524 -0.000000380 24 6 0.000000661 -0.000000625 0.000000042 25 6 0.000000182 -0.000000823 -0.000000019 26 6 0.000000741 -0.000001238 -0.000000128 27 6 0.000000318 -0.000001370 0.000000132 28 6 -0.000000421 -0.000001501 -0.000000020 29 6 -0.000000939 -0.000001026 0.000000162 30 6 -0.000000642 -0.000000939 0.000000009 31 6 -0.000000685 -0.000001825 0.000000013 32 1 0.000001022 0.000001464 -0.000000132 33 1 -0.000000711 0.000002336 0.000000068 34 1 0.000000613 -0.000000617 -0.000000076 35 1 -0.000001642 -0.000001339 0.000000186 36 1 -0.000000384 0.000000883 0.000000025 37 1 0.000001611 -0.000001015 -0.000000180 38 1 0.000001284 -0.000001288 -0.000000094 39 1 0.000000739 -0.000001761 -0.000000062 40 1 -0.000001506 -0.000001051 0.000000142 41 1 -0.000000934 -0.000000525 0.000000074 42 1 -0.000000295 0.000001835 0.000000040 43 1 0.000000693 0.000002039 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002585 RMS 0.000000903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000700 RMS 0.000000112 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 124 142 DE= -2.46D-11 DEPred=-6.02D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00369 0.00424 0.00688 0.00910 0.01103 Eigenvalues --- 0.01291 0.01520 0.01597 0.01645 0.01820 Eigenvalues --- 0.01875 0.01945 0.02035 0.02069 0.02103 Eigenvalues --- 0.02125 0.02154 0.02165 0.02193 0.02211 Eigenvalues --- 0.02213 0.02235 0.02248 0.02299 0.02435 Eigenvalues --- 0.02464 0.02554 0.02603 0.02688 0.02748 Eigenvalues --- 0.03336 0.03582 0.04965 0.05300 0.05732 Eigenvalues --- 0.05850 0.06017 0.06312 0.07158 0.07462 Eigenvalues --- 0.07673 0.08348 0.09135 0.10224 0.12558 Eigenvalues --- 0.13206 0.14816 0.15716 0.15871 0.15969 Eigenvalues --- 0.16000 0.16004 0.16014 0.16046 0.16095 Eigenvalues --- 0.16700 0.17826 0.18346 0.19763 0.21226 Eigenvalues --- 0.21976 0.22500 0.22864 0.23050 0.23882 Eigenvalues --- 0.24193 0.24337 0.24547 0.24973 0.25011 Eigenvalues --- 0.25252 0.25391 0.26005 0.27111 0.27719 Eigenvalues --- 0.28804 0.29927 0.30765 0.31231 0.32415 Eigenvalues --- 0.32671 0.33200 0.34402 0.34806 0.35015 Eigenvalues --- 0.35066 0.35232 0.35263 0.35358 0.35424 Eigenvalues --- 0.35454 0.35502 0.35618 0.35782 0.35805 Eigenvalues --- 0.35988 0.36070 0.36647 0.40588 0.41548 Eigenvalues --- 0.42414 0.42552 0.43195 0.45859 0.46577 Eigenvalues --- 0.46704 0.47829 0.48412 0.48577 0.49952 Eigenvalues --- 0.50600 0.51236 0.51983 0.52512 0.53748 Eigenvalues --- 0.54843 0.56923 0.57563 0.58159 0.61323 Eigenvalues --- 0.64770 0.67358 1.28530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.67553005D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.69117529D-03 Quartic linear search produced a step of -0.36756. Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 0.00000 -0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 0.00000 -0.00000 2.53257 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 0.00000 2.98083 R22 2.77255 -0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 -0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 -0.00000 0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 -0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 -0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 -0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27722 A8 1.94934 -0.00000 -0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 -0.00000 0.00000 -0.00000 2.00029 A10 2.15899 0.00000 -0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 -0.00000 -0.00000 -0.00000 1.90539 A18 1.96268 -0.00000 -0.00000 0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 -0.00000 0.00000 -0.00000 2.11400 A25 2.11320 -0.00000 -0.00000 0.00000 -0.00000 2.11320 A26 2.02370 -0.00000 -0.00000 0.00000 -0.00000 2.02370 A27 2.16543 0.00000 0.00000 0.00000 0.00000 2.16543 A28 1.95360 -0.00000 0.00000 0.00000 0.00000 1.95360 A29 2.07614 -0.00000 -0.00000 -0.00000 -0.00000 2.07614 A30 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 A32 2.08339 -0.00000 -0.00000 -0.00000 -0.00000 2.08339 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10727 0.00000 -0.00000 -0.00000 -0.00000 2.10727 A35 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08432 -0.00000 -0.00000 -0.00000 -0.00000 2.08432 A37 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A38 2.06018 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 A39 2.16546 -0.00000 -0.00000 -0.00000 -0.00000 2.16546 A40 2.11614 -0.00000 -0.00000 -0.00000 -0.00000 2.11614 A41 2.05821 0.00000 -0.00000 -0.00000 -0.00000 2.05821 A42 2.11062 -0.00000 -0.00000 -0.00000 -0.00000 2.11062 A43 2.11019 0.00000 0.00000 0.00000 0.00000 2.11020 A44 2.19299 -0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 A46 2.12870 0.00000 -0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 -0.00000 -0.00000 -0.00000 -0.00000 1.92618 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 -0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 -0.00000 0.00000 2.09558 A52 1.93173 0.00000 0.00000 0.00000 0.00000 1.93173 A53 2.10231 -0.00000 0.00000 -0.00000 0.00000 2.10231 A54 2.24908 -0.00000 -0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 -0.00000 0.00000 -0.00000 0.00000 1.99708 A56 2.07828 -0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 0.00000 -0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 0.00000 -0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 -0.00000 -0.00000 0.00000 -0.00000 2.08793 A60 2.07710 -0.00000 0.00000 -0.00000 0.00000 2.07710 A61 2.10747 0.00000 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3.13209 D3 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D4 3.12304 -0.00000 -0.00000 -0.00000 -0.00000 3.12303 D5 -0.84908 -0.00000 0.00000 0.00000 0.00000 -0.84907 D6 1.67922 0.00000 0.00000 0.00000 0.00001 1.67922 D7 2.90125 -0.00000 0.00000 0.00000 0.00001 2.90125 D8 -0.00793 0.00000 0.00000 0.00000 0.00001 -0.00793 D9 3.13452 0.00000 0.00000 0.00000 0.00000 3.13452 D10 0.00698 -0.00000 -0.00000 -0.00000 -0.00001 0.00698 D11 -3.13265 -0.00000 -0.00000 -0.00000 -0.00000 -3.13266 D12 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D13 3.11780 0.00000 0.00000 -0.00000 -0.00000 3.11780 D14 0.00551 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D17 3.13557 0.00000 0.00000 0.00000 0.00000 3.13557 D18 -3.11955 0.00000 0.00000 0.00000 0.00000 -3.11954 D19 0.02018 -0.00000 -0.00000 0.00000 0.00000 0.02018 D20 -0.84150 -0.00000 -0.00001 -0.00000 -0.00001 -0.84151 D21 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0.00000 -0.24736 D75 -0.05146 0.00000 0.00001 -0.00000 0.00001 -0.05145 D76 3.07327 0.00000 0.00001 -0.00000 0.00001 3.07328 D77 1.28507 0.00000 0.00001 -0.00000 0.00001 1.28508 D78 -1.87338 0.00000 0.00001 -0.00000 0.00001 -1.87337 D79 -2.66929 0.00000 0.00001 -0.00000 0.00001 -2.66928 D80 0.45545 0.00000 0.00001 -0.00000 0.00001 0.45545 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 0.00000 -0.00000 0.00000 0.00000 3.13882 D83 -3.12201 0.00000 0.00000 0.00000 0.00000 -3.12201 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95255 0.00000 0.00002 -0.00000 0.00002 -2.95253 D86 0.18965 0.00000 0.00002 -0.00000 0.00002 0.18967 D87 0.19959 0.00000 0.00002 0.00000 0.00002 0.19962 D88 -2.94139 0.00000 0.00002 0.00000 0.00002 -2.94137 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12039 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 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3.14127 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.879226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727193 5.241098 7.313608 2 9 0 -1.081362 8.017111 3.886869 3 9 0 3.942433 9.708333 4.066140 4 8 0 3.113875 5.632732 4.849614 5 1 0 3.282137 5.418398 3.910324 6 7 0 5.206265 7.486946 0.927409 7 7 0 4.349425 6.049179 2.434153 8 7 0 4.957293 7.084213 3.061997 9 7 0 2.067180 7.504675 8.473890 10 7 0 -0.540549 9.411101 15.373838 11 6 0 4.522839 6.339689 1.157291 12 6 0 5.457098 7.928644 2.149193 13 6 0 4.960864 7.154035 4.513255 14 6 0 3.562650 6.916485 5.054000 15 6 0 2.450266 8.030521 4.955640 16 6 0 1.092420 7.559603 4.617324 17 6 0 0.153106 8.435534 4.211273 18 6 0 0.395665 9.854114 4.353549 19 6 0 1.685373 10.264643 4.333148 20 6 0 2.693454 9.394602 4.472755 21 6 0 3.119532 7.537873 6.307038 22 6 0 2.338250 6.871702 7.369260 23 6 0 1.066908 5.465437 8.879546 24 6 0 1.345999 6.720206 9.346120 25 6 0 0.942467 7.281832 10.650006 26 6 0 0.409278 6.470514 11.659558 27 6 0 0.024119 7.012987 12.874860 28 6 0 0.174546 8.386488 13.099259 29 6 0 0.712750 9.206909 12.101797 30 6 0 1.092300 8.653146 10.889216 31 6 0 -0.220839 8.953113 14.357211 32 1 0 4.143366 5.700719 0.373303 33 1 0 5.982908 8.833427 2.414376 34 1 0 0.856111 6.508059 4.713472 35 1 0 -0.443206 10.491853 4.627490 36 1 0 3.765427 8.310133 6.711935 37 1 0 0.508846 4.673446 9.356964 38 1 0 0.301115 5.402515 11.506926 39 1 0 -0.386415 6.377582 13.651136 40 1 0 0.829910 10.270137 12.277788 41 1 0 1.509458 9.282295 10.112231 42 1 0 5.360745 8.120056 4.807273 43 1 0 5.603799 6.363914 4.908962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228458 0.000000 3 F 5.950590 5.303856 0.000000 4 O 2.854388 4.920585 4.232123 0.000000 5 H 3.745881 5.078777 4.343249 0.978016 0.000000 6 N 7.611263 6.969485 4.047649 4.816627 4.108399 7 N 5.598051 5.956222 4.027211 2.744897 1.927711 8 N 5.648612 6.165717 2.987349 2.949671 2.510129 9 N 2.566248 5.587189 5.272660 4.211309 5.162829 10 N 9.354084 11.583875 12.167559 11.763936 12.726616 11 C 6.850020 6.455339 4.488433 4.014750 3.157105 12 C 6.914208 6.766003 3.022613 4.249021 3.759438 13 C 4.685929 6.135613 2.785956 2.416375 2.488792 14 C 3.358817 4.913290 2.985719 1.375207 1.905504 15 C 3.723404 3.689830 2.415124 2.490184 2.933919 16 C 3.612251 2.338420 3.611567 2.802333 3.143162 17 C 4.722993 1.343215 4.000010 4.126662 4.357122 18 C 5.640465 2.402911 3.561379 5.045277 5.310720 19 C 5.841310 3.592407 2.339892 4.874624 5.120012 20 C 5.124032 4.060786 1.350448 3.804004 4.058704 21 C 2.868269 4.871796 3.226404 2.398683 3.203569 22 C 1.742228 5.013259 4.640095 2.912947 3.868753 23 C 1.714196 6.004410 7.031336 4.523098 5.440829 24 C 2.542474 6.113712 6.599133 4.952429 5.915337 25 C 3.988977 7.097644 7.631185 6.409297 7.373585 26 C 4.704854 8.064036 8.979234 7.375098 8.331320 27 C 6.080097 9.111221 10.010575 8.709551 9.670589 28 C 6.765940 9.304938 9.876309 9.180385 10.144121 29 C 6.299485 8.492321 8.674910 8.434116 9.383751 30 C 4.982984 7.359498 7.469340 7.048863 7.997744 31 C 8.196721 10.547259 11.126964 10.608471 11.571625 32 H 7.363218 6.708844 5.453292 4.593673 3.651293 33 H 7.417440 7.262129 2.767187 4.940262 4.603743 34 H 3.020709 2.591199 4.492902 2.425331 2.778130 35 H 6.284608 2.660848 4.490306 6.026046 6.335018 36 H 3.733013 5.617671 2.997753 3.325844 4.055210 37 H 2.445793 6.605362 8.070466 5.293639 6.157271 38 H 4.432118 8.173900 9.336196 7.230798 8.160583 39 H 6.776666 9.925318 11.031998 9.501243 10.452833 40 H 7.123162 8.895877 8.799692 9.049851 9.978339 41 H 4.920465 6.860625 6.531163 6.602167 7.519025 42 H 5.269992 6.508340 2.254664 3.352163 3.524781 43 H 4.697990 6.961976 3.828266 2.595740 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173344 6.618575 6.149645 0.000000 10 N 15.666128 14.235512 13.682913 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805132 15.400704 12 C 1.323167 2.200120 1.340179 7.188399 14.596598 13 C 3.609618 2.432535 1.452941 4.917620 12.381929 14 C 4.478354 2.869640 2.437466 3.778630 11.382373 15 C 4.910972 3.726985 3.281245 3.577898 10.926565 16 C 5.526705 4.201868 4.193123 3.978226 11.036178 17 C 6.100656 5.144117 5.121242 4.764461 11.226564 18 C 6.362688 5.813246 5.490803 5.029020 11.068854 19 C 5.631282 5.336056 4.736710 4.990886 11.295136 20 C 4.745825 4.253233 3.528896 4.469130 11.370693 21 C 5.770395 4.327595 3.756789 2.409107 9.955503 22 C 7.078240 5.392277 5.045499 1.301669 8.877460 23 C 9.190063 7.256636 7.183273 2.307291 7.767111 24 C 9.293237 7.566117 7.257007 1.377055 6.865374 25 C 10.618425 8.979256 8.586953 2.459699 5.389593 26 C 11.799290 10.040437 9.745724 3.737193 4.831676 27 C 13.031533 11.342202 10.983331 4.876924 3.509229 28 C 13.201564 11.689187 11.194517 5.074809 2.595169 29 C 12.166220 10.800926 10.209798 4.230105 3.509801 30 C 10.840772 9.427492 8.869334 2.846608 4.832445 31 C 14.558939 13.095017 12.565338 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146890 33 H 2.151106 3.228110 2.128626 7.335955 14.520223 34 H 5.849473 4.196320 4.458589 4.074393 11.136504 35 H 7.391656 6.893286 6.574814 5.479057 10.800995 36 H 6.017840 4.873642 4.030568 2.576294 9.735611 37 H 10.051812 8.035421 8.076329 3.350236 7.729772 38 H 11.846162 9.956014 9.789021 4.091134 5.632954 39 H 13.942812 12.180178 11.882105 5.839036 3.491947 40 H 12.479173 11.273891 10.588494 4.862947 3.493083 41 H 10.062336 8.801780 8.150149 2.480957 5.648330 42 H 3.934214 3.308020 2.069235 4.966925 12.171457 43 H 4.155960 2.792345 2.085205 5.149536 12.512074 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612658 1.517839 0.000000 15 C 4.645635 4.114312 2.695744 1.577387 0.000000 16 C 5.022727 5.027750 3.891037 2.589657 1.476471 17 C 5.728345 5.713269 4.984774 3.826577 2.448481 18 C 6.292918 5.846771 5.306315 4.376082 2.812364 19 C 5.791592 4.944943 4.520748 3.905632 2.442101 20 C 4.865331 3.896884 3.187935 2.689686 1.467322 21 C 5.470357 4.785874 2.599133 1.467167 1.586473 22 C 6.606362 6.171988 3.887747 2.619464 2.679734 23 C 8.505351 8.404689 6.089233 4.792606 4.887779 24 C 8.791702 8.375990 6.050789 4.834704 4.713030 25 C 10.189128 9.646972 7.336454 6.189840 5.937996 26 C 11.279899 10.865251 8.500223 7.333215 7.179260 27 C 12.569536 12.058010 9.711220 8.584659 8.344796 28 C 12.872748 12.166302 9.906929 8.852477 8.463105 29 C 11.938172 11.099420 8.935700 7.939736 7.447847 30 C 10.575020 9.796140 7.606971 6.570264 6.118747 31 C 14.267809 13.502748 11.268993 10.247555 9.817104 32 H 1.080241 3.137408 4.463142 4.870754 5.412243 33 H 3.151316 1.079551 2.875800 4.062011 4.425183 34 H 5.110740 5.455517 4.160092 2.758283 2.217626 35 H 7.344682 6.893880 6.352799 5.386284 3.812875 36 H 5.942255 4.881178 2.756779 2.175344 2.211878 37 H 9.280256 9.329173 7.031024 5.733449 5.866065 38 H 11.216782 10.978737 8.584435 7.387150 7.378660 39 H 13.423799 12.994119 10.615891 9.476090 9.294656 40 H 12.359272 11.379011 9.330748 8.420093 7.826576 41 H 9.895976 8.990339 6.913048 5.949651 5.389109 42 H 4.146584 2.666704 1.086070 2.177751 2.915633 43 H 3.904369 3.175882 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639089 3.741352 4.074377 3.659006 2.644537 22 C 3.098137 4.146482 4.665077 4.599595 3.857582 23 C 4.748971 5.607966 6.340009 6.639625 6.124035 24 C 4.809408 5.543645 5.970786 6.148829 5.719940 25 C 6.040935 6.588733 6.823562 7.025081 6.759303 26 C 7.158622 7.707391 8.051504 8.348660 8.088133 27 C 8.344277 8.780547 8.990150 9.289450 9.131966 28 C 8.571432 8.888147 8.870753 9.091466 9.043105 29 C 7.673012 7.947867 7.781695 7.900425 7.884206 30 C 6.366512 6.747175 6.681510 6.777218 6.654654 31 C 9.926325 10.166011 10.063058 10.287643 10.314577 32 H 5.547561 6.175063 6.865735 6.523152 5.705483 33 H 5.512937 6.113408 6.001624 4.919235 3.920759 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395213 4.393309 3.715556 2.709082 37 H 5.579843 6.384199 7.203214 7.608182 7.135638 38 H 7.262632 7.902384 8.425941 8.776079 8.434430 39 H 9.230054 9.676635 9.957061 10.306622 10.140546 40 H 8.130106 8.300151 7.947025 7.990567 8.072044 41 H 5.773698 6.113755 5.893211 5.864619 5.763518 42 H 4.309151 5.251119 5.278716 4.281636 2.975031 43 H 4.676244 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093784 4.721074 3.028386 2.508344 1.400615 27 C 7.279655 5.973843 4.409632 3.779562 2.421903 28 C 7.451668 6.309444 5.209110 4.270228 2.794424 29 C 6.492882 5.521988 4.950449 3.765428 2.422063 30 C 5.133212 4.137152 3.768409 2.486316 1.400062 31 C 8.829852 7.727398 6.620196 5.705426 4.229638 32 H 6.295441 7.319362 9.048543 9.453891 10.879168 33 H 5.003019 6.456220 8.792545 8.603239 9.779525 34 H 2.953480 3.063035 4.299729 4.663306 5.987372 35 H 4.923412 5.325345 6.754650 6.300163 6.963837 36 H 1.085130 2.130257 4.480272 3.914132 4.953272 37 H 4.931803 3.482817 1.080098 2.211373 2.943410 38 H 6.288249 4.840322 2.737431 2.738097 2.162748 39 H 8.220324 6.865124 5.070723 4.653151 3.404464 40 H 6.953955 6.157768 5.889768 4.632822 3.404749 41 H 4.484957 3.744562 4.035315 2.679169 2.147681 42 H 2.758852 4.154231 6.485942 6.219236 7.373013 43 H 3.082917 4.120039 6.095587 6.159885 7.451857 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912832 13.227969 13.598340 12.712988 11.340646 33 H 11.050888 12.175504 12.169780 11.034500 9.786393 34 H 6.960545 8.219210 8.620583 7.867128 6.541942 35 H 8.145421 8.963259 8.751288 7.671544 6.704315 36 H 6.255150 7.325409 7.327903 6.258886 4.971211 37 H 2.922552 4.252529 5.282349 5.303581 4.304210 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736074 9.783898 8.717522 7.449419 43 H 8.518507 9.747290 10.032376 9.151058 7.833112 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458534 4.166984 0.000000 34 H 10.006989 5.504081 6.080890 0.000000 35 H 9.853154 7.879703 6.995941 4.191210 0.000000 36 H 8.646039 6.865140 4.864163 3.963010 5.178552 37 H 6.621968 9.745316 9.770892 5.004839 7.558320 38 H 4.582936 11.781740 11.257372 6.905163 8.589647 39 H 2.675690 14.045566 13.147785 9.024563 9.917492 40 H 2.676309 13.174800 11.220715 8.448243 7.758676 41 H 4.595884 10.705694 8.914607 6.104904 5.946286 42 H 11.092763 5.195700 2.573314 4.785296 6.272447 43 H 11.397359 4.810914 3.530606 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591483 2.279700 0.000000 39 H 8.314148 4.705899 2.453791 0.000000 40 H 6.590720 6.321175 4.956572 4.303199 0.000000 41 H 4.194819 4.776311 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824412 10.690181 8.997772 43 H 3.227708 6.971438 8.519148 10.597569 9.609797 41 42 43 41 H 0.000000 42 H 6.657761 0.000000 43 H 7.235647 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258673 0.0643699 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795899633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454417766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000009 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2870. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2143 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2870. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2924 1787. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001311 -0.000000270 -0.000000119 2 9 -0.000000301 -0.000001669 0.000000013 3 9 -0.000001100 0.000001173 0.000000084 4 8 0.000001112 0.000000696 -0.000000082 5 1 0.000001228 0.000000799 -0.000000122 6 7 0.000000087 0.000002063 -0.000000048 7 7 0.000000778 0.000001471 -0.000000118 8 7 0.000000266 0.000001750 -0.000000102 9 7 0.000000117 -0.000000147 -0.000000088 10 7 -0.000000978 -0.000001922 0.000000210 11 6 0.000000667 0.000001562 0.000000036 12 6 -0.000000172 0.000002091 -0.000000002 13 6 0.000000176 0.000001722 -0.000000017 14 6 0.000000287 0.000000791 -0.000000062 15 6 -0.000000269 0.000000270 0.000000133 16 6 -0.000000020 -0.000000467 0.000000038 17 6 -0.000000342 -0.000001043 0.000000049 18 6 -0.000001268 -0.000000731 0.000000127 19 6 -0.000001693 -0.000000163 0.000000099 20 6 -0.000001024 0.000000355 0.000000113 21 6 0.000000040 0.000000535 -0.000000023 22 6 0.000000375 0.000000146 -0.000000003 23 6 0.000001180 -0.000000778 -0.000000134 24 6 0.000000503 -0.000000560 -0.000000055 25 6 0.000000167 -0.000000873 -0.000000013 26 6 0.000000591 -0.000001267 -0.000000006 27 6 0.000000323 -0.000001351 0.000000017 28 6 -0.000000435 -0.000001374 0.000000163 29 6 -0.000000906 -0.000001151 0.000000253 30 6 -0.000000565 -0.000000761 0.000000075 31 6 -0.000000657 -0.000001871 -0.000000262 32 1 0.000001026 0.000001454 -0.000000110 33 1 -0.000000696 0.000002350 0.000000051 34 1 0.000000608 -0.000000568 -0.000000061 35 1 -0.000001604 -0.000001357 0.000000147 36 1 -0.000000403 0.000000882 0.000000024 37 1 0.000001638 -0.000001059 -0.000000135 38 1 0.000001192 -0.000001275 -0.000000135 39 1 0.000000669 -0.000001771 -0.000000101 40 1 -0.000001411 -0.000001066 0.000000146 41 1 -0.000000880 -0.000000541 0.000000089 42 1 -0.000000304 0.000001895 0.000000009 43 1 0.000000686 0.000002031 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000065 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 124 143 DE= -3.50D-11 DEPred=-2.88D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00342 0.00376 0.00631 0.00907 0.01102 Eigenvalues --- 0.01292 0.01519 0.01593 0.01650 0.01820 Eigenvalues --- 0.01875 0.01946 0.02029 0.02070 0.02103 Eigenvalues --- 0.02125 0.02153 0.02165 0.02195 0.02213 Eigenvalues --- 0.02214 0.02230 0.02247 0.02283 0.02435 Eigenvalues --- 0.02466 0.02551 0.02601 0.02690 0.02754 Eigenvalues --- 0.03328 0.03585 0.05107 0.05300 0.05728 Eigenvalues --- 0.05927 0.06048 0.06435 0.07125 0.07463 Eigenvalues --- 0.08151 0.08365 0.09146 0.10228 0.12542 Eigenvalues --- 0.13215 0.14835 0.15722 0.15871 0.15969 Eigenvalues --- 0.16000 0.16004 0.16013 0.16046 0.16095 Eigenvalues --- 0.16732 0.17839 0.18365 0.19728 0.21239 Eigenvalues --- 0.21977 0.22501 0.22864 0.23050 0.23883 Eigenvalues --- 0.24187 0.24346 0.24547 0.24974 0.25010 Eigenvalues --- 0.25261 0.25423 0.26005 0.27121 0.27713 Eigenvalues --- 0.28901 0.29970 0.30782 0.31250 0.32415 Eigenvalues --- 0.32788 0.33198 0.34403 0.34812 0.35021 Eigenvalues --- 0.35071 0.35231 0.35274 0.35357 0.35425 Eigenvalues --- 0.35458 0.35506 0.35618 0.35784 0.35819 Eigenvalues --- 0.35990 0.36072 0.36700 0.40550 0.41685 Eigenvalues --- 0.42448 0.42559 0.43228 0.45861 0.46578 Eigenvalues --- 0.46704 0.47836 0.48422 0.48562 0.49953 Eigenvalues --- 0.50626 0.51269 0.52060 0.52513 0.53900 Eigenvalues --- 0.54836 0.56909 0.57763 0.58243 0.61318 Eigenvalues --- 0.64743 0.67392 1.28558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-9.67742488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.41550308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79013 -0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A17 1.90539 -0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.843135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727163 5.241113 7.313601 2 9 0 -1.081366 8.017058 3.886803 3 9 0 3.942407 9.708331 4.066119 4 8 0 3.113884 5.632735 4.849624 5 1 0 3.282148 5.418402 3.910335 6 7 0 5.206305 7.486949 0.927429 7 7 0 4.349426 6.049201 2.434169 8 7 0 4.957301 7.084229 3.062016 9 7 0 2.067159 7.504686 8.473889 10 7 0 -0.540481 9.411085 15.373877 11 6 0 4.522858 6.339704 1.157308 12 6 0 5.457127 7.928650 2.149215 13 6 0 4.960859 7.154055 4.513273 14 6 0 3.562643 6.916495 5.054006 15 6 0 2.450247 8.030518 4.955626 16 6 0 1.092410 7.559582 4.617296 17 6 0 0.153093 8.435498 4.211221 18 6 0 0.395634 9.854083 4.353486 19 6 0 1.685339 10.264623 4.333096 20 6 0 2.693428 9.394595 4.472726 21 6 0 3.119504 7.537889 6.307034 22 6 0 2.338224 6.871715 7.369256 23 6 0 1.066890 5.465446 8.879545 24 6 0 1.345982 6.720214 9.346121 25 6 0 0.942463 7.281835 10.650013 26 6 0 0.409228 6.470524 11.659547 27 6 0 0.024088 7.012993 12.874856 28 6 0 0.174578 8.386482 13.099282 29 6 0 0.712827 9.206896 12.101839 30 6 0 1.092358 8.653138 10.889250 31 6 0 -0.220787 8.953102 14.357243 32 1 0 4.143386 5.700735 0.373318 33 1 0 5.982946 8.833428 2.414400 34 1 0 0.856111 6.508036 4.713451 35 1 0 -0.443246 10.491816 4.627410 36 1 0 3.765386 8.310160 6.711932 37 1 0 0.508835 4.673451 9.356965 38 1 0 0.301012 5.402533 11.506894 39 1 0 -0.386482 6.377592 13.651117 40 1 0 0.830036 10.270116 12.277850 41 1 0 1.509550 9.282282 10.112279 42 1 0 5.360729 8.120081 4.807292 43 1 0 5.603797 6.363941 4.908990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228446 0.000000 3 F 5.950587 5.303853 0.000000 4 O 2.854390 4.920583 4.232117 0.000000 5 H 3.745882 5.078762 4.343237 0.978016 0.000000 6 N 7.611268 6.969485 4.047635 4.816632 4.108405 7 N 5.598046 5.956182 4.027178 2.744892 1.927707 8 N 5.648614 6.165707 2.987331 2.949671 2.510132 9 N 2.566247 5.587226 5.272670 4.211309 5.162829 10 N 9.354086 11.583986 12.167581 11.763936 12.726618 11 C 6.850019 6.455307 4.488402 4.014749 3.157106 12 C 6.914215 6.766011 3.022608 4.249026 3.759444 13 C 4.685934 6.135611 2.785950 2.416374 2.488794 14 C 3.358819 4.913290 2.985714 1.375208 1.905504 15 C 3.723396 3.689831 2.415124 2.490183 2.933912 16 C 3.612239 2.338420 3.611565 2.802333 3.143150 17 C 4.722981 1.343215 4.000008 4.126660 4.357108 18 C 5.640456 2.402911 3.561379 5.045276 5.310707 19 C 5.841302 3.592406 2.339892 4.874620 5.119998 20 C 5.124027 4.060786 1.350448 3.804001 4.058693 21 C 2.868270 4.871799 3.226405 2.398684 3.203568 22 C 1.742228 5.013271 4.640098 2.912948 3.868753 23 C 1.714196 6.004432 7.031341 4.523100 5.440830 24 C 2.542474 6.113753 6.599143 4.952431 5.915338 25 C 3.988978 7.097707 7.631200 6.409299 7.373586 26 C 4.704854 8.064068 8.979248 7.375100 8.331321 27 C 6.080097 9.111272 10.010591 8.709552 9.670591 28 C 6.765942 9.305033 9.876328 9.180386 10.144123 29 C 6.299487 8.492447 8.674931 8.434116 9.383754 30 C 4.982987 7.359615 7.469360 7.048864 7.997747 31 C 8.196722 10.547364 11.126985 10.608472 11.571627 32 H 7.363214 6.708798 5.453256 4.593672 3.651292 33 H 7.417452 7.262157 2.767206 4.940270 4.603752 34 H 3.020696 2.591199 4.492901 2.425332 2.778121 35 H 6.284599 2.660850 4.490306 6.026045 6.335005 36 H 3.733016 5.617674 2.997757 3.325845 4.055210 37 H 2.445792 6.605386 8.070470 5.293640 6.157272 38 H 4.432118 8.173892 9.336209 7.230801 8.160585 39 H 6.776665 9.925349 11.032013 9.501245 10.452834 40 H 7.123165 8.896033 8.799715 9.049851 9.978341 41 H 4.920468 6.860772 6.531184 6.602167 7.519028 42 H 5.269995 6.508340 2.254664 3.352162 3.524784 43 H 4.697999 6.961973 3.828262 2.595737 2.698409 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173348 6.618564 6.149641 0.000000 10 N 15.666132 14.235501 13.682901 7.618659 0.000000 11 C 1.355033 1.320926 2.090686 7.805127 15.400702 12 C 1.323167 2.200121 1.340179 7.188402 14.596595 13 C 3.609618 2.432535 1.452941 4.917613 12.381907 14 C 4.478357 2.869629 2.437464 3.778630 11.382369 15 C 4.910977 3.726961 3.281241 3.577909 10.926590 16 C 5.526710 4.201838 4.193117 3.978248 11.036233 17 C 6.100655 5.144078 5.121232 4.764493 11.226651 18 C 6.362684 5.813206 5.490791 5.029054 11.068947 19 C 5.631274 5.336016 4.736696 4.990912 11.295204 20 C 4.745819 4.253200 3.528884 4.469147 11.370731 21 C 5.770397 4.327584 3.756787 2.409107 9.955501 22 C 7.078244 5.392267 5.045497 1.301669 8.877460 23 C 9.190070 7.256630 7.183272 2.307291 7.767114 24 C 9.293242 7.566109 7.257004 1.377055 6.865375 25 C 10.618430 8.979247 8.586948 2.459699 5.389593 26 C 11.799297 10.040431 9.745724 3.737196 4.831676 27 C 13.031540 11.342195 10.983328 4.876926 3.509229 28 C 13.201570 11.689177 11.194508 5.074809 2.595169 29 C 12.166224 10.800913 10.209784 4.230101 3.509801 30 C 10.840776 9.427479 8.869321 2.846603 4.832445 31 C 14.558943 13.095006 12.565327 6.476608 1.159956 32 H 2.151139 2.100236 3.131391 8.554778 16.146891 33 H 2.151106 3.228111 2.128627 7.335964 14.520222 34 H 5.849481 4.196297 4.458587 4.074413 11.136554 35 H 7.391652 6.893246 6.574802 5.479095 10.801111 36 H 6.017840 4.873632 4.030565 2.576288 9.735595 37 H 10.051819 8.035417 8.076328 3.350237 7.729778 38 H 11.846171 9.956012 9.789029 4.091141 5.632952 39 H 13.942818 12.180172 11.882105 5.839040 3.491947 40 H 12.479175 11.273876 10.588475 4.862941 3.493083 41 H 10.062340 8.801766 8.150131 2.480947 5.648330 42 H 3.934213 3.308019 2.069235 4.966916 12.171429 43 H 4.155956 2.792355 2.085206 5.149526 12.512038 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054498 3.612663 1.517839 0.000000 15 C 4.645621 4.114322 2.695744 1.577387 0.000000 16 C 5.022707 5.027761 3.891036 2.589657 1.476471 17 C 5.728315 5.713278 4.984771 3.826576 2.448482 18 C 6.292884 5.846777 5.306313 4.376082 2.812365 19 C 5.791557 4.944945 4.520744 3.905629 2.442100 20 C 4.865303 3.896887 3.187931 2.689684 1.467323 21 C 5.470350 4.785878 2.599133 1.467168 1.586472 22 C 6.606358 6.171992 3.887746 2.619464 2.679736 23 C 8.505351 8.404695 6.089230 4.792607 4.887782 24 C 8.791700 8.375994 6.050783 4.834704 4.713040 25 C 10.189126 9.646975 7.336444 6.189839 5.938012 26 C 11.279898 10.865257 8.500222 7.333218 7.179268 27 C 12.569534 12.058015 9.711214 8.584660 8.344808 28 C 12.872746 12.166301 9.906912 8.852475 8.463127 29 C 11.938170 11.099415 8.935674 7.939732 7.447876 30 C 10.575018 9.796137 7.606946 6.570259 6.118775 31 C 14.267807 13.502746 11.268973 10.247552 9.817127 32 H 1.080241 3.137409 4.463142 4.870747 5.412223 33 H 3.151316 1.079551 2.875800 4.062021 4.425207 34 H 5.110727 5.455529 4.160093 2.758284 2.217627 35 H 7.344647 6.893886 6.352796 5.386283 3.812875 36 H 5.942247 4.881180 2.756779 2.175344 2.211877 37 H 9.280256 9.329178 7.031021 5.733450 5.866069 38 H 11.216783 10.978750 8.584447 7.387157 7.378660 39 H 13.423797 12.994125 10.615891 9.476093 9.294663 40 H 12.359269 11.379002 9.330712 8.420085 7.826612 41 H 9.895974 8.990332 6.913013 5.949644 5.389146 42 H 4.146583 2.666704 1.086070 2.177751 2.915636 43 H 3.904373 3.175875 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783807 2.389211 1.353624 0.000000 20 C 2.439556 2.727921 2.346317 1.338913 0.000000 21 C 2.639090 3.741354 4.074380 3.659007 2.644538 22 C 3.098144 4.146492 4.665088 4.599603 3.857587 23 C 4.748982 5.607984 6.340026 6.639637 6.124042 24 C 4.809431 5.543679 5.970821 6.148854 5.719956 25 C 6.040969 6.588784 6.823616 7.025121 6.759327 26 C 7.158637 7.707417 8.051533 8.348684 8.088148 27 C 8.344302 8.780588 8.990194 9.289484 9.131987 28 C 8.571480 8.888222 8.870833 9.091524 9.043139 29 C 7.673077 7.947969 7.781802 7.900502 7.884248 30 C 6.366575 6.747270 6.681610 6.777290 6.654694 31 C 9.926377 10.166093 10.063146 10.287707 10.314613 32 H 5.547532 6.175021 6.865689 6.523106 5.705448 33 H 5.512964 6.113437 6.001653 4.919262 3.920784 34 H 1.082050 2.112245 3.396711 3.865777 3.430147 35 H 3.310037 2.181119 1.088788 2.160813 3.326641 36 H 3.477882 4.395216 4.393312 3.715559 2.709084 37 H 5.579854 6.384217 7.203233 7.608194 7.135645 38 H 7.262626 7.902379 8.425942 8.776084 8.434437 39 H 9.230068 9.676660 9.957090 10.306647 10.140563 40 H 8.130187 8.300276 7.947160 7.990663 8.072095 41 H 5.773781 6.113878 5.893341 5.864712 5.763570 42 H 4.309153 5.251120 5.278718 4.281636 2.975032 43 H 4.676243 5.872683 6.294016 5.558892 4.224386 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889224 2.423811 0.000000 24 C 3.612482 2.217091 1.367490 0.000000 25 C 4.864827 3.588832 2.539549 1.475934 0.000000 26 C 6.093789 4.721078 3.028384 2.508344 1.400615 27 C 7.279657 5.973845 4.409631 3.779563 2.421904 28 C 7.451666 6.309444 5.209113 4.270229 2.794425 29 C 6.492877 5.521986 4.950453 3.765429 2.422063 30 C 5.133206 4.137149 3.768414 2.486316 1.400062 31 C 8.829849 7.727397 6.620199 5.705427 4.229638 32 H 6.295432 7.319355 9.048541 9.453888 10.879166 33 H 5.003031 6.456231 8.792555 8.603248 9.779532 34 H 2.953482 3.063041 4.299739 4.663327 5.987402 35 H 4.923415 5.325357 6.754670 6.300203 6.963901 36 H 1.085130 2.130256 4.480271 3.914128 4.953265 37 H 4.931803 3.482817 1.080098 2.211373 2.943412 38 H 6.288258 4.840328 2.737424 2.738099 2.162748 39 H 8.220328 6.865127 5.070720 4.653151 3.404464 40 H 6.953947 6.157764 5.889773 4.632822 3.404749 41 H 4.484947 3.744557 4.035322 2.679169 2.147681 42 H 2.758852 4.154228 6.485938 6.219228 7.373000 43 H 3.082920 4.120038 6.095583 6.159875 7.451840 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425928 1.399172 0.000000 30 C 2.413260 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453866 1.435213 2.454158 3.720390 32 H 11.912828 13.227967 13.598340 12.712990 11.340648 33 H 11.050900 12.175514 12.169783 11.034497 9.786391 34 H 6.960557 8.219232 8.620627 7.867188 6.542000 35 H 8.145456 8.963314 8.751386 7.671677 6.704436 36 H 6.255154 7.325408 7.327890 6.258862 4.971187 37 H 2.922547 4.252528 5.282355 5.303590 4.304220 38 H 1.084259 2.131100 3.384617 3.872560 3.402079 39 H 2.146659 1.083920 2.157534 3.407888 3.872078 40 H 3.872502 3.408052 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392167 2.144481 1.083308 42 H 8.613466 9.736066 9.783876 8.717487 7.449386 43 H 8.518505 9.747280 10.032347 9.151015 7.833072 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458534 4.166985 0.000000 34 H 10.007036 5.504060 6.080915 0.000000 35 H 9.853263 7.879655 6.995971 4.191210 0.000000 36 H 8.646024 6.865130 4.864171 3.963011 5.178556 37 H 6.621974 9.745316 9.770901 5.004850 7.558342 38 H 4.582935 11.781736 11.257392 6.905153 8.589647 39 H 2.675690 14.045562 13.147797 9.024573 9.917528 40 H 2.676309 13.174803 11.220705 8.448317 7.758843 41 H 4.595883 10.705697 8.914600 6.104979 5.946443 42 H 11.092737 5.195699 2.573315 4.785299 6.272448 43 H 11.397325 4.810921 3.530594 4.753896 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591498 2.279682 0.000000 39 H 8.314152 4.705894 2.453789 0.000000 40 H 6.590687 6.321187 4.956571 4.303199 0.000000 41 H 4.194780 4.776323 4.296274 4.955355 2.475329 42 H 2.491767 7.491306 8.824425 10.690180 8.997726 43 H 3.227711 6.971433 8.519166 10.597567 9.609740 41 42 43 41 H 0.000000 42 H 6.657716 0.000000 43 H 7.235592 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258662 0.0643696 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8790138998 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8448657278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000017 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001754 -0.000000596 0.000000094 2 9 -0.000000165 -0.000001649 0.000000085 3 9 -0.000001280 0.000001337 0.000000177 4 8 0.000001023 0.000000591 0.000000265 5 1 0.000001206 0.000000936 -0.000000072 6 7 -0.000000948 0.000002702 -0.000000360 7 7 0.000001050 0.000001686 -0.000000224 8 7 0.000000126 0.000001941 -0.000000032 9 7 0.000000216 -0.000000151 0.000000312 10 7 -0.000000980 -0.000001904 0.000000128 11 6 0.000001437 0.000001190 -0.000000012 12 6 0.000000428 0.000001245 0.000000023 13 6 0.000000163 0.000001881 -0.000000142 14 6 -0.000000140 0.000000515 -0.000000050 15 6 0.000000062 0.000000594 -0.000000426 16 6 0.000000040 -0.000000387 0.000000065 17 6 -0.000000739 -0.000000993 0.000000066 18 6 -0.000001387 -0.000000999 0.000000046 19 6 -0.000001181 0.000000077 0.000000133 20 6 -0.000001282 0.000000245 0.000000255 21 6 0.000000063 0.000000406 0.000000156 22 6 0.000000054 0.000000223 -0.000000219 23 6 0.000000849 -0.000000457 -0.000000414 24 6 0.000000725 -0.000000690 0.000000079 25 6 0.000000217 -0.000000832 -0.000000020 26 6 0.000000785 -0.000001266 -0.000000140 27 6 0.000000310 -0.000001504 0.000000091 28 6 -0.000000391 -0.000001501 -0.000000022 29 6 -0.000000857 -0.000000964 0.000000058 30 6 -0.000000670 -0.000000938 -0.000000028 31 6 -0.000000808 -0.000001738 0.000000171 32 1 0.000001011 0.000001508 -0.000000096 33 1 -0.000000750 0.000002338 0.000000061 34 1 0.000000610 -0.000000673 -0.000000059 35 1 -0.000001641 -0.000001345 0.000000196 36 1 -0.000000378 0.000000871 0.000000042 37 1 0.000001562 -0.000000988 -0.000000210 38 1 0.000001268 -0.000001272 -0.000000094 39 1 0.000000730 -0.000001771 -0.000000055 40 1 -0.000001521 -0.000001027 0.000000137 41 1 -0.000000954 -0.000000523 0.000000091 42 1 -0.000000294 0.000001841 0.000000051 43 1 0.000000679 0.000002041 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002702 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 0.000000817 RMS 0.000000141 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 124 144 DE= 3.87D-11 DEPred=-3.84D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00370 0.00454 0.00679 0.00915 0.01104 Eigenvalues --- 0.01292 0.01521 0.01595 0.01651 0.01820 Eigenvalues --- 0.01875 0.01946 0.02035 0.02070 0.02103 Eigenvalues --- 0.02125 0.02154 0.02165 0.02195 0.02212 Eigenvalues --- 0.02213 0.02234 0.02248 0.02297 0.02437 Eigenvalues --- 0.02465 0.02553 0.02601 0.02690 0.02755 Eigenvalues --- 0.03332 0.03585 0.05086 0.05300 0.05730 Eigenvalues --- 0.05973 0.06013 0.06420 0.07142 0.07496 Eigenvalues --- 0.08170 0.08376 0.09145 0.10231 0.12560 Eigenvalues --- 0.13239 0.14835 0.15719 0.15871 0.15969 Eigenvalues --- 0.16000 0.16004 0.16013 0.16045 0.16095 Eigenvalues --- 0.16744 0.17839 0.18355 0.19757 0.21246 Eigenvalues --- 0.21977 0.22503 0.22862 0.23051 0.23883 Eigenvalues --- 0.24191 0.24348 0.24549 0.24974 0.25011 Eigenvalues --- 0.25261 0.25427 0.26007 0.27127 0.27713 Eigenvalues --- 0.28912 0.29957 0.30772 0.31281 0.32415 Eigenvalues --- 0.32814 0.33199 0.34403 0.34812 0.35019 Eigenvalues --- 0.35070 0.35232 0.35277 0.35359 0.35424 Eigenvalues --- 0.35460 0.35504 0.35618 0.35784 0.35835 Eigenvalues --- 0.35990 0.36072 0.36673 0.40583 0.41722 Eigenvalues --- 0.42442 0.42558 0.43255 0.45862 0.46575 Eigenvalues --- 0.46706 0.47832 0.48420 0.48573 0.49952 Eigenvalues --- 0.50609 0.51289 0.52099 0.52513 0.53906 Eigenvalues --- 0.54842 0.56926 0.57864 0.58196 0.61319 Eigenvalues --- 0.64775 0.67503 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.74516764D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.69811760D-03 Quartic linear search produced a step of -0.72719. Iteration 1 RMS(Cart)= 0.00003074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 0.00000 2.55985 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19200 0.00000 -0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77255 0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 -0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 -0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 -0.00000 0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 -0.00000 0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 -0.00000 0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 -0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 -0.00000 0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 -0.00000 0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 -0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27722 A8 1.94934 -0.00000 -0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 -0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 -0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89025 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 -0.00000 -0.00000 -0.00000 1.90539 A18 1.96268 -0.00000 -0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 0.00000 2.00412 A23 2.00836 -0.00000 -0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 -0.00000 0.00000 -0.00000 2.11400 A25 2.11320 -0.00000 -0.00000 -0.00000 -0.00000 2.11320 A26 2.02370 -0.00000 -0.00000 -0.00000 -0.00000 2.02370 A27 2.16543 0.00000 0.00000 0.00000 0.00000 2.16543 A28 1.95360 -0.00000 0.00000 0.00000 0.00000 1.95360 A29 2.07614 -0.00000 -0.00000 0.00000 -0.00000 2.07614 A30 2.09335 0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09783 0.00000 -0.00000 0.00000 0.00000 2.09783 A32 2.08339 -0.00000 -0.00000 -0.00000 -0.00000 2.08339 A33 2.10185 -0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10727 0.00000 -0.00000 -0.00000 -0.00000 2.10727 A35 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08432 -0.00000 -0.00000 -0.00000 -0.00000 2.08432 A37 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A38 2.06018 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 A39 2.16546 -0.00000 -0.00000 -0.00000 -0.00000 2.16546 A40 2.11614 -0.00000 -0.00000 -0.00000 -0.00000 2.11614 A41 2.05821 0.00000 -0.00000 -0.00000 -0.00000 2.05821 A42 2.11062 -0.00000 -0.00000 -0.00000 -0.00000 2.11062 A43 2.11019 0.00000 0.00000 0.00000 0.00000 2.11020 A44 2.19299 -0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02675 0.00000 0.00000 -0.00000 -0.00000 2.02675 A46 2.12870 0.00000 -0.00000 -0.00000 -0.00000 2.12870 A47 1.92618 -0.00000 -0.00000 0.00000 -0.00000 1.92618 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 -0.00000 0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 -0.00000 0.00000 2.09558 A52 1.93173 0.00000 0.00000 -0.00000 -0.00000 1.93173 A53 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A54 2.24908 -0.00000 -0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 -0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 0.00000 -0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 0.00000 -0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 -0.00000 -0.00000 0.00000 -0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 0.00000 2.07710 A61 2.10747 -0.00000 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1.59515 D39 -0.03267 -0.00000 0.00000 -0.00000 0.00000 -0.03266 D40 -2.58361 -0.00000 -0.00000 -0.00000 -0.00000 -2.58362 D41 2.44269 0.00000 0.00000 -0.00000 0.00000 2.44269 D42 -0.10825 -0.00000 -0.00000 -0.00000 -0.00000 -0.10826 D43 0.08117 0.00000 -0.00000 -0.00000 -0.00001 0.08116 D44 2.67814 0.00000 -0.00000 -0.00000 -0.00000 2.67814 D45 -2.39966 -0.00000 -0.00000 -0.00000 -0.00000 -2.39967 D46 0.19731 -0.00000 0.00000 0.00000 0.00000 0.19731 D47 -2.87510 -0.00000 -0.00001 0.00000 -0.00000 -2.87510 D48 0.28284 -0.00000 -0.00000 0.00000 -0.00000 0.28284 D49 -0.25399 0.00000 0.00000 0.00000 0.00000 -0.25399 D50 2.90394 0.00000 0.00000 0.00000 0.00000 2.90395 D51 2.30981 -0.00000 -0.00000 0.00000 -0.00000 2.30981 D52 -0.81544 0.00000 -0.00000 0.00000 -0.00000 -0.81544 D53 0.02046 -0.00000 0.00000 -0.00000 -0.00000 0.02046 D54 3.06499 0.00000 0.00000 -0.00000 0.00000 3.06499 D55 -2.55090 -0.00000 -0.00000 -0.00000 -0.00001 -2.55091 D56 0.49363 -0.00000 -0.00000 -0.00000 -0.00000 0.49362 D57 1.17486 0.00000 0.00000 -0.00000 -0.00000 1.17486 D58 -2.06380 0.00000 0.00000 -0.00000 0.00000 -2.06380 D59 -0.23622 0.00000 -0.00000 -0.00000 -0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 -0.00000 -0.00000 -2.57341 D61 2.28090 -0.00000 -0.00001 -0.00000 -0.00001 2.28089 D62 -0.05629 -0.00000 -0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 -0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 -0.00000 0.00000 -0.20710 D65 -0.02921 -0.00000 -0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 -0.00000 0.00000 0.00000 2.91797 D67 -2.84937 -0.00000 -0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 0.00000 -0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 -0.00000 -0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 0.00000 -0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79424 0.00000 0.00000 0.00000 0.00000 2.79425 D74 -0.24736 -0.00000 0.00000 0.00000 0.00000 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-3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.683683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727184 5.241103 7.313606 2 9 0 -1.081363 8.017093 3.886850 3 9 0 3.942424 9.708335 4.066138 4 8 0 3.113878 5.632733 4.849617 5 1 0 3.282142 5.418399 3.910328 6 7 0 5.206274 7.486948 0.927414 7 7 0 4.349430 6.049183 2.434158 8 7 0 4.957296 7.084217 3.062002 9 7 0 2.067176 7.504678 8.473891 10 7 0 -0.540527 9.411096 15.373850 11 6 0 4.522848 6.339691 1.157296 12 6 0 5.457103 7.928647 2.149199 13 6 0 4.960863 7.154042 4.513259 14 6 0 3.562648 6.916489 5.054002 15 6 0 2.450260 8.030521 4.955636 16 6 0 1.092418 7.559596 4.617316 17 6 0 0.153101 8.435522 4.211259 18 6 0 0.395654 9.854104 4.353531 19 6 0 1.685361 10.264637 4.333135 20 6 0 2.693445 9.394601 4.472749 21 6 0 3.119525 7.537878 6.307037 22 6 0 2.338244 6.871705 7.369259 23 6 0 1.066900 5.465441 8.879544 24 6 0 1.345994 6.720208 9.346120 25 6 0 0.942466 7.281833 10.650008 26 6 0 0.409261 6.470518 11.659554 27 6 0 0.024107 7.012990 12.874858 28 6 0 0.174556 8.386487 13.099265 29 6 0 0.712776 9.206904 12.101811 30 6 0 1.092319 8.653143 10.889227 31 6 0 -0.220823 8.953110 14.357221 32 1 0 4.143377 5.700719 0.373307 33 1 0 5.982913 8.833431 2.414381 34 1 0 0.856112 6.508051 4.713466 35 1 0 -0.443220 10.491840 4.627466 36 1 0 3.765416 8.310140 6.711934 37 1 0 0.508837 4.673450 9.356961 38 1 0 0.301080 5.402521 11.506915 39 1 0 -0.386439 6.377586 13.651129 40 1 0 0.829953 10.270130 12.277809 41 1 0 1.509490 9.282291 10.112247 42 1 0 5.360741 8.120064 4.807278 43 1 0 5.603799 6.363923 4.908970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228452 0.000000 3 F 5.950588 5.303856 0.000000 4 O 2.854389 4.920583 4.232122 0.000000 5 H 3.745882 5.078774 4.343248 0.978016 0.000000 6 N 7.611264 6.969483 4.047649 4.816628 4.108400 7 N 5.598052 5.956215 4.027208 2.744897 1.927711 8 N 5.648613 6.165715 2.987348 2.949672 2.510129 9 N 2.566248 5.587201 5.272660 4.211309 5.162830 10 N 9.354084 11.583907 12.167561 11.763936 12.726617 11 C 6.850021 6.455333 4.488431 4.014750 3.157105 12 C 6.914210 6.766003 3.022614 4.249021 3.759439 13 C 4.685931 6.135612 2.785956 2.416374 2.488792 14 C 3.358818 4.913290 2.985718 1.375207 1.905504 15 C 3.723401 3.689830 2.415124 2.490183 2.933919 16 C 3.612245 2.338420 3.611567 2.802332 3.143160 17 C 4.722987 1.343215 4.000010 4.126660 4.357119 18 C 5.640460 2.402911 3.561379 5.045276 5.310718 19 C 5.841306 3.592407 2.339892 4.874623 5.120010 20 C 5.124029 4.060786 1.350448 3.804003 4.058703 21 C 2.868270 4.871798 3.226403 2.398683 3.203568 22 C 1.742228 5.013262 4.640094 2.912947 3.868754 23 C 1.714196 6.004412 7.031335 4.523099 5.440830 24 C 2.542474 6.113722 6.599134 4.952430 5.915338 25 C 3.988978 7.097661 7.631186 6.409298 7.373586 26 C 4.704854 8.064043 8.979235 7.375099 8.331321 27 C 6.080097 9.111233 10.010576 8.709551 9.670590 28 C 6.765941 9.304966 9.876310 9.180386 10.144122 29 C 6.299485 8.492359 8.674912 8.434116 9.383753 30 C 4.982985 7.359534 7.469342 7.048863 7.997746 31 C 8.196721 10.547290 11.126966 10.608471 11.571626 32 H 7.363218 6.708835 5.453289 4.593673 3.651293 33 H 7.417443 7.262132 2.767192 4.940263 4.603744 34 H 3.020703 2.591199 4.492902 2.425330 2.778128 35 H 6.284604 2.660849 4.490306 6.026045 6.335016 36 H 3.733014 5.617673 2.997752 3.325844 4.055209 37 H 2.445792 6.605362 8.070465 5.293640 6.157271 38 H 4.432118 8.173893 9.336198 7.230799 8.160584 39 H 6.776665 9.925323 11.031999 9.501244 10.452834 40 H 7.123163 8.895926 8.799695 9.049851 9.978340 41 H 4.920466 6.860671 6.531165 6.602167 7.519027 42 H 5.269994 6.508340 2.254665 3.352163 3.524782 43 H 4.697993 6.961974 3.828266 2.595739 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173345 6.618574 6.149644 0.000000 10 N 15.666128 14.235511 13.682910 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400705 12 C 1.323167 2.200120 1.340179 7.188400 14.596596 13 C 3.609618 2.432535 1.452941 4.917618 12.381922 14 C 4.478354 2.869639 2.437466 3.778630 11.382371 15 C 4.910973 3.726983 3.281245 3.577901 10.926572 16 C 5.526705 4.201864 4.193122 3.978233 11.036194 17 C 6.100654 5.144111 5.121240 4.764471 11.226589 18 C 6.362686 5.813240 5.490801 5.029031 11.068880 19 C 5.631280 5.336050 4.736709 4.990894 11.295154 20 C 4.745824 4.253230 3.528895 4.469134 11.370701 21 C 5.770395 4.327594 3.756789 2.409107 9.955502 22 C 7.078241 5.392276 5.045499 1.301669 8.877460 23 C 9.190065 7.256636 7.183274 2.307291 7.767111 24 C 9.293238 7.566117 7.257007 1.377055 6.865374 25 C 10.618426 8.979255 8.586952 2.459699 5.389593 26 C 11.799292 10.040438 9.745725 3.737194 4.831676 27 C 13.031535 11.342202 10.983331 4.876925 3.509229 28 C 13.201566 11.689187 11.194515 5.074809 2.595169 29 C 12.166221 10.800925 10.209794 4.230104 3.509801 30 C 10.840773 9.427490 8.869331 2.846606 4.832445 31 C 14.558940 13.095015 12.565335 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146892 33 H 2.151106 3.228110 2.128626 7.335955 14.520220 34 H 5.849473 4.196317 4.458589 4.074400 11.136519 35 H 7.391654 6.893280 6.574812 5.479070 10.801029 36 H 6.017840 4.873641 4.030567 2.576292 9.735606 37 H 10.051814 8.035422 8.076330 3.350236 7.729774 38 H 11.846164 9.956015 9.789025 4.091136 5.632953 39 H 13.942813 12.180178 11.882106 5.839037 3.491947 40 H 12.479173 11.273889 10.588489 4.862946 3.493082 41 H 10.062337 8.801778 8.150144 2.480954 5.648329 42 H 3.934214 3.308020 2.069235 4.966923 12.171449 43 H 4.155960 2.792346 2.085205 5.149532 12.512063 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612659 1.517839 0.000000 15 C 4.645634 4.114314 2.695744 1.577387 0.000000 16 C 5.022724 5.027751 3.891037 2.589656 1.476471 17 C 5.728340 5.713269 4.984773 3.826577 2.448482 18 C 6.292912 5.846771 5.306315 4.376082 2.812364 19 C 5.791587 4.944943 4.520748 3.905631 2.442101 20 C 4.865328 3.896885 3.187935 2.689686 1.467322 21 C 5.470357 4.785874 2.599133 1.467167 1.586473 22 C 6.606362 6.171989 3.887747 2.619464 2.679734 23 C 8.505352 8.404691 6.089233 4.792607 4.887778 24 C 8.791703 8.375991 6.050787 4.834704 4.713032 25 C 10.189129 9.646972 7.336452 6.189840 5.938000 26 C 11.279900 10.865252 8.500224 7.333216 7.179262 27 C 12.569537 12.058011 9.711219 8.584659 8.344798 28 C 12.872749 12.166301 9.906924 8.852476 8.463110 29 C 11.938173 11.099418 8.935692 7.939735 7.447855 30 C 10.575021 9.796138 7.606964 6.570263 6.118755 31 C 14.267809 13.502747 11.268988 10.247554 9.817110 32 H 1.080241 3.137408 4.463142 4.870753 5.412241 33 H 3.151316 1.079551 2.875800 4.062012 4.425187 34 H 5.110738 5.455518 4.160091 2.758283 2.217626 35 H 7.344676 6.893880 6.352799 5.386284 3.812875 36 H 5.942254 4.881178 2.756778 2.175344 2.211878 37 H 9.280256 9.329174 7.031025 5.733450 5.866064 38 H 11.216783 10.978741 8.584440 7.387152 7.378659 39 H 13.423800 12.994121 10.615892 9.476091 9.294657 40 H 12.359273 11.379007 9.330737 8.420090 7.826586 41 H 9.895977 8.990336 6.913037 5.949649 5.389119 42 H 4.146584 2.666704 1.086070 2.177752 2.915635 43 H 3.904369 3.175881 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639089 3.741353 4.074379 3.659007 2.644538 22 C 3.098139 4.146485 4.665080 4.599597 3.857583 23 C 4.748971 5.607968 6.340010 6.639625 6.124034 24 C 4.809413 5.543654 5.970795 6.148835 5.719943 25 C 6.040944 6.588747 6.823577 7.025091 6.759308 26 C 7.158625 7.707397 8.051510 8.348664 8.088135 27 C 8.344283 8.780557 8.990160 9.289457 9.131970 28 C 8.571446 8.888168 8.870775 9.091481 9.043113 29 C 7.673031 7.947898 7.781727 7.900446 7.884216 30 C 6.366530 6.747203 6.681539 6.777238 6.654664 31 C 9.926340 10.166035 10.063083 10.287660 10.314585 32 H 5.547557 6.175056 6.865727 6.523145 5.705478 33 H 5.512941 6.113411 6.001627 4.919239 3.920764 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477882 4.395215 4.393312 3.715559 2.709083 37 H 5.579843 6.384199 7.203215 7.608181 7.135637 38 H 7.262628 7.902379 8.425938 8.776077 8.434430 39 H 9.230056 9.676640 9.957066 10.306626 10.140548 40 H 8.130131 8.300190 7.947067 7.990594 8.072058 41 H 5.773724 6.113793 5.893251 5.864646 5.763532 42 H 4.309152 5.251120 5.278718 4.281637 2.975033 43 H 4.676243 5.872684 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588832 2.539548 1.475934 0.000000 26 C 6.093786 4.721075 3.028386 2.508344 1.400615 27 C 7.279656 5.973843 4.409632 3.779563 2.421903 28 C 7.451667 6.309444 5.209111 4.270228 2.794425 29 C 6.492880 5.521987 4.950450 3.765429 2.422063 30 C 5.133210 4.137151 3.768410 2.486316 1.400062 31 C 8.829851 7.727397 6.620196 5.705426 4.229637 32 H 6.295441 7.319362 9.048543 9.453892 10.879169 33 H 5.003021 6.456222 8.792547 8.603240 9.779525 34 H 2.953481 3.063037 4.299730 4.663312 5.987380 35 H 4.923414 5.325350 6.754652 6.300174 6.963855 36 H 1.085130 2.130256 4.480272 3.914131 4.953270 37 H 4.931803 3.482817 1.080098 2.211373 2.943410 38 H 6.288252 4.840324 2.737429 2.738098 2.162748 39 H 8.220325 6.865124 5.070722 4.653151 3.404464 40 H 6.953953 6.157766 5.889769 4.632822 3.404749 41 H 4.484954 3.744561 4.035317 2.679169 2.147681 42 H 2.758852 4.154231 6.485942 6.219234 7.373010 43 H 3.082917 4.120038 6.095587 6.159882 7.451852 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425928 1.399172 0.000000 30 C 2.413260 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453866 1.435213 2.454158 3.720390 32 H 11.912832 13.227970 13.598342 12.712991 11.340649 33 H 11.050890 12.175506 12.169779 11.034497 9.786390 34 H 6.960547 8.219216 8.620596 7.867146 6.541959 35 H 8.145429 8.963273 8.751316 7.671585 6.704352 36 H 6.255152 7.325409 7.327899 6.258879 4.971204 37 H 2.922550 4.252529 5.282350 5.303584 4.304213 38 H 1.084259 2.131100 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872502 3.408052 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613468 9.736073 9.783892 8.717512 7.449409 43 H 8.518507 9.747288 10.032367 9.151044 7.833100 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458532 4.166984 0.000000 34 H 10.007002 5.504078 6.080893 0.000000 35 H 9.853186 7.879694 6.995945 4.191209 0.000000 36 H 8.646035 6.865138 4.864164 3.963010 5.178556 37 H 6.621970 9.745317 9.770894 5.004839 7.558320 38 H 4.582936 11.781740 11.257377 6.905158 8.589643 39 H 2.675690 14.045566 13.147787 9.024565 9.917499 40 H 2.676309 13.174803 11.220709 8.448266 7.758728 41 H 4.595884 10.705697 8.914602 6.104927 5.946335 42 H 11.092755 5.195700 2.573314 4.785296 6.272449 43 H 11.397348 4.810915 3.530605 4.753895 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591488 2.279695 0.000000 39 H 8.314150 4.705897 2.453790 0.000000 40 H 6.590710 6.321178 4.956571 4.303199 0.000000 41 H 4.194807 4.776314 4.296273 4.955355 2.475329 42 H 2.491767 7.491311 8.824417 10.690182 8.997758 43 H 3.227707 6.971439 8.519155 10.597569 9.609779 41 42 43 41 H 0.000000 42 H 6.657747 0.000000 43 H 7.235629 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258669 0.0643698 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8793340979 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8451859193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000027 -0.000025 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000011 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2251 2160. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001303 -0.000000351 -0.000000122 2 9 -0.000000214 -0.000001644 0.000000048 3 9 -0.000001319 0.000001099 0.000000152 4 8 0.000001116 0.000000635 -0.000000076 5 1 0.000001199 0.000000815 -0.000000108 6 7 -0.000000056 0.000002173 -0.000000147 7 7 0.000000949 0.000001559 -0.000000107 8 7 0.000000184 0.000001736 -0.000000115 9 7 0.000000002 -0.000000122 0.000000141 10 7 -0.000000981 -0.000001974 0.000000025 11 6 0.000000662 0.000001428 0.000000052 12 6 -0.000000127 0.000002012 0.000000179 13 6 0.000000240 0.000001739 -0.000000103 14 6 0.000000274 0.000000690 -0.000000099 15 6 -0.000000098 0.000000481 -0.000000033 16 6 -0.000000004 -0.000000527 0.000000040 17 6 -0.000000638 -0.000001032 0.000000036 18 6 -0.000001217 -0.000000795 0.000000107 19 6 -0.000001381 -0.000000191 0.000000167 20 6 -0.000001015 0.000000503 0.000000018 21 6 0.000000086 0.000000544 0.000000002 22 6 0.000000356 0.000000048 -0.000000059 23 6 0.000001269 -0.000000639 -0.000000097 24 6 0.000000462 -0.000000596 -0.000000049 25 6 0.000000208 -0.000000870 -0.000000029 26 6 0.000000683 -0.000001209 -0.000000148 27 6 0.000000380 -0.000001632 -0.000000000 28 6 -0.000000401 -0.000001500 -0.000000088 29 6 -0.000000882 -0.000000983 -0.000000043 30 6 -0.000000563 -0.000000911 0.000000035 31 6 -0.000000807 -0.000001597 0.000000425 32 1 0.000001039 0.000001447 -0.000000134 33 1 -0.000000719 0.000002383 0.000000040 34 1 0.000000587 -0.000000649 -0.000000055 35 1 -0.000001668 -0.000001323 0.000000187 36 1 -0.000000412 0.000000932 0.000000043 37 1 0.000001647 -0.000001032 -0.000000166 38 1 0.000001282 -0.000001275 -0.000000080 39 1 0.000000734 -0.000001784 -0.000000011 40 1 -0.000001529 -0.000000998 0.000000147 41 1 -0.000000987 -0.000000522 0.000000082 42 1 -0.000000338 0.000001890 0.000000023 43 1 0.000000697 0.000002042 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000065 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 124 145 DE= -1.96D-11 DEPred=-5.68D-11 R= 3.44D-01 Trust test= 3.44D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00370 0.00471 0.00737 0.00919 0.01100 Eigenvalues --- 0.01291 0.01521 0.01599 0.01648 0.01820 Eigenvalues --- 0.01875 0.01945 0.02031 0.02070 0.02103 Eigenvalues --- 0.02125 0.02153 0.02165 0.02195 0.02212 Eigenvalues --- 0.02213 0.02239 0.02246 0.02303 0.02433 Eigenvalues --- 0.02464 0.02555 0.02605 0.02689 0.02747 Eigenvalues --- 0.03326 0.03585 0.05038 0.05300 0.05717 Eigenvalues --- 0.05901 0.06012 0.06350 0.07170 0.07468 Eigenvalues --- 0.07764 0.08350 0.09138 0.10225 0.12566 Eigenvalues --- 0.13219 0.14822 0.15718 0.15871 0.15969 Eigenvalues --- 0.16000 0.16004 0.16014 0.16045 0.16095 Eigenvalues --- 0.16705 0.17835 0.18347 0.19792 0.21245 Eigenvalues --- 0.21977 0.22502 0.22864 0.23050 0.23883 Eigenvalues --- 0.24197 0.24339 0.24550 0.24974 0.25011 Eigenvalues --- 0.25252 0.25411 0.26005 0.27108 0.27715 Eigenvalues --- 0.28856 0.29945 0.30762 0.31235 0.32415 Eigenvalues --- 0.32747 0.33205 0.34404 0.34807 0.35016 Eigenvalues --- 0.35065 0.35232 0.35271 0.35361 0.35424 Eigenvalues --- 0.35458 0.35503 0.35620 0.35784 0.35808 Eigenvalues --- 0.35988 0.36070 0.36660 0.40603 0.41544 Eigenvalues --- 0.42444 0.42555 0.43253 0.45860 0.46584 Eigenvalues --- 0.46717 0.47830 0.48417 0.48566 0.49951 Eigenvalues --- 0.50592 0.51296 0.52018 0.52514 0.53771 Eigenvalues --- 0.54845 0.56926 0.57543 0.58174 0.61305 Eigenvalues --- 0.64760 0.67312 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-7.87287302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.70282700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 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-2.06380 D59 -0.23622 0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91797 0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 -0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 -0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 0.00000 0.00000 0.00000 0.00000 2.79425 D74 -0.24736 -0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05146 0.00000 0.00000 0.00002 0.00002 -0.05144 D76 3.07328 0.00000 0.00000 0.00001 0.00001 3.07329 D77 1.28507 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-0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.809306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727198 5.241096 7.313609 2 9 0 -1.081362 8.017123 3.886878 3 9 0 3.942438 9.708334 4.066144 4 8 0 3.113871 5.632733 4.849611 5 1 0 3.282135 5.418398 3.910322 6 7 0 5.206259 7.486942 0.927405 7 7 0 4.349429 6.049171 2.434152 8 7 0 4.957293 7.084208 3.061994 9 7 0 2.067182 7.504674 8.473890 10 7 0 -0.540557 9.411101 15.373834 11 6 0 4.522840 6.339681 1.157289 12 6 0 5.457092 7.928641 2.149190 13 6 0 4.960863 7.154032 4.513252 14 6 0 3.562650 6.916484 5.053999 15 6 0 2.450268 8.030524 4.955643 16 6 0 1.092421 7.559610 4.617329 17 6 0 0.153107 8.435543 4.211281 18 6 0 0.395670 9.854123 4.353557 19 6 0 1.685380 10.264649 4.333154 20 6 0 2.693459 9.394605 4.472760 21 6 0 3.119536 7.537871 6.307039 22 6 0 2.338253 6.871700 7.369261 23 6 0 1.066910 5.465436 8.879546 24 6 0 1.346000 6.720205 9.346119 25 6 0 0.942466 7.281831 10.650004 26 6 0 0.409290 6.470511 11.659561 27 6 0 0.024128 7.012984 12.874862 28 6 0 0.174541 8.386488 13.099256 29 6 0 0.712734 9.206910 12.101790 30 6 0 1.092285 8.653147 10.889209 31 6 0 -0.220846 8.953112 14.357208 32 1 0 4.143369 5.700708 0.373302 33 1 0 5.982899 8.833427 2.414371 34 1 0 0.856109 6.508066 4.713477 35 1 0 -0.443198 10.491864 4.627499 36 1 0 3.765434 8.310128 6.711936 37 1 0 0.508846 4.673446 9.356963 38 1 0 0.301138 5.402510 11.506934 39 1 0 -0.386396 6.377577 13.651142 40 1 0 0.829883 10.270141 12.277777 41 1 0 1.509435 9.282298 10.112221 42 1 0 5.360746 8.120052 4.807270 43 1 0 5.603797 6.363910 4.908959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228462 0.000000 3 F 5.950591 5.303857 0.000000 4 O 2.854388 4.920585 4.232123 0.000000 5 H 3.745882 5.078782 4.343251 0.978016 0.000000 6 N 7.611261 6.969487 4.047654 4.816625 4.108396 7 N 5.598052 5.956235 4.027221 2.744898 1.927711 8 N 5.648611 6.165720 2.987353 2.949671 2.510127 9 N 2.566248 5.587183 5.272658 4.211309 5.162830 10 N 9.354084 11.583859 12.167557 11.763936 12.726616 11 C 6.850020 6.455350 4.488443 4.014749 3.157103 12 C 6.914206 6.766001 3.022614 4.249018 3.759434 13 C 4.685927 6.135613 2.785957 2.416375 2.488790 14 C 3.358817 4.913290 2.985719 1.375207 1.905505 15 C 3.723406 3.689830 2.415124 2.490184 2.933923 16 C 3.612253 2.338420 3.611567 2.802333 3.143167 17 C 4.722996 1.343215 4.000011 4.126661 4.357127 18 C 5.640470 2.402911 3.561379 5.045277 5.310724 19 C 5.841314 3.592408 2.339891 4.874624 5.120016 20 C 5.124034 4.060786 1.350448 3.804004 4.058707 21 C 2.868269 4.871797 3.226404 2.398683 3.203569 22 C 1.742228 5.013257 4.640094 2.912947 3.868754 23 C 1.714196 6.004407 7.031335 4.523098 5.440829 24 C 2.542474 6.113706 6.599132 4.952429 5.915337 25 C 3.988977 7.097634 7.631183 6.409297 7.373585 26 C 4.704853 8.064035 8.979232 7.375097 8.331320 27 C 6.080097 9.111216 10.010573 8.709550 9.670589 28 C 6.765940 9.304924 9.876306 9.180385 10.144122 29 C 6.299484 8.492299 8.674907 8.434116 9.383752 30 C 4.982984 7.359477 7.469338 7.048863 7.997745 31 C 8.196721 10.547245 11.126962 10.608471 11.571625 32 H 7.363219 6.708861 5.453304 4.593673 3.651292 33 H 7.417437 7.262121 2.767182 4.940259 4.603739 34 H 3.020711 2.591199 4.492903 2.425331 2.778135 35 H 6.284614 2.660848 4.490306 6.026046 6.335022 36 H 3.733012 5.617672 2.997753 3.325844 4.055210 37 H 2.445793 6.605359 8.070465 5.293638 6.157271 38 H 4.432118 8.173907 9.336195 7.230796 8.160582 39 H 6.776666 9.925318 11.031996 9.501243 10.452833 40 H 7.123162 8.895849 8.799690 9.049851 9.978339 41 H 4.920464 6.860596 6.531160 6.602167 7.519025 42 H 5.269991 6.508339 2.254663 3.352163 3.524780 43 H 4.697986 6.961976 3.828266 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173344 6.618578 6.149646 0.000000 10 N 15.666128 14.235516 13.682915 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400706 12 C 1.323168 2.200120 1.340179 7.188399 14.596599 13 C 3.609618 2.432535 1.452941 4.917621 12.381932 14 C 4.478353 2.869643 2.437466 3.778631 11.382373 15 C 4.910974 3.726994 3.281248 3.577896 10.926561 16 C 5.526706 4.201879 4.193126 3.978221 11.036169 17 C 6.100657 5.144130 5.121246 4.764456 11.226552 18 C 6.362690 5.813259 5.490807 5.029017 11.068844 19 C 5.631285 5.336067 4.736714 4.990884 11.295130 20 C 4.745828 4.253244 3.528900 4.469128 11.370688 21 C 5.770395 4.327599 3.756790 2.409107 9.955504 22 C 7.078240 5.392280 5.045500 1.301669 8.877460 23 C 9.190062 7.256637 7.183273 2.307291 7.767110 24 C 9.293236 7.566120 7.257008 1.377055 6.865374 25 C 10.618424 8.979258 8.586954 2.459699 5.389593 26 C 11.799289 10.040438 9.745723 3.737192 4.831676 27 C 13.031533 11.342204 10.983331 4.876923 3.509229 28 C 13.201565 11.689191 11.194519 5.074809 2.595169 29 C 12.166221 10.800930 10.209802 4.230106 3.509801 30 C 10.840773 9.427496 8.869338 2.846609 4.832445 31 C 14.558939 13.095020 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554787 16.146893 33 H 2.151106 3.228110 2.128626 7.335952 14.520223 34 H 5.849473 4.196330 4.458592 4.074387 11.136494 35 H 7.391658 6.893299 6.574817 5.479055 10.800984 36 H 6.017841 4.873645 4.030568 2.576295 9.735614 37 H 10.051810 8.035422 8.076328 3.350236 7.729771 38 H 11.846159 9.956013 9.789018 4.091132 5.632954 39 H 13.942810 12.180179 11.882104 5.839035 3.491947 40 H 12.479175 11.273897 10.588500 4.862949 3.493082 41 H 10.062338 8.801785 8.150154 2.480959 5.648330 42 H 3.934214 3.308020 2.069235 4.966927 12.171461 43 H 4.155961 2.792342 2.085204 5.149537 12.512077 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612657 1.517840 0.000000 15 C 4.645642 4.114310 2.695744 1.577388 0.000000 16 C 5.022736 5.027748 3.891037 2.589657 1.476471 17 C 5.728356 5.713267 4.984774 3.826577 2.448482 18 C 6.292929 5.846769 5.306315 4.376083 2.812364 19 C 5.791603 4.944941 4.520748 3.905632 2.442101 20 C 4.865341 3.896883 3.187936 2.689687 1.467322 21 C 5.470360 4.785873 2.599132 1.467167 1.586473 22 C 6.606364 6.171987 3.887747 2.619464 2.679734 23 C 8.505351 8.404688 6.089232 4.792606 4.887778 24 C 8.791703 8.375989 6.050789 4.834704 4.713028 25 C 10.189130 9.646972 7.336456 6.189840 5.937993 26 C 11.279899 10.865248 8.500221 7.333214 7.179259 27 C 12.569537 12.058009 9.711219 8.584658 8.344794 28 C 12.872750 12.166303 9.906931 8.852477 8.463101 29 C 11.938174 11.099422 8.935705 7.939738 7.447841 30 C 10.575023 9.796142 7.606976 6.570265 6.118741 31 C 14.267811 13.502749 11.268996 10.247555 9.817100 32 H 1.080241 3.137408 4.463141 4.870757 5.412253 33 H 3.151316 1.079551 2.875800 4.062008 4.425177 34 H 5.110748 5.455515 4.160092 2.758282 2.217626 35 H 7.344693 6.893878 6.352799 5.386285 3.812875 36 H 5.942258 4.881178 2.756778 2.175344 2.211879 37 H 9.280255 9.329171 7.031024 5.733449 5.866065 38 H 11.216782 10.978733 8.584431 7.387147 7.378661 39 H 13.423800 12.994117 10.615889 9.476089 9.294655 40 H 12.359276 11.379014 9.330755 8.420095 7.826569 41 H 9.895979 8.990342 6.913055 5.949654 5.389100 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741352 4.074379 3.659008 2.644538 22 C 3.098135 4.146481 4.665077 4.599596 3.857582 23 C 4.748969 5.607965 6.340009 6.639625 6.124034 24 C 4.809403 5.543640 5.970783 6.148828 5.719939 25 C 6.040928 6.588725 6.823557 7.025078 6.759300 26 C 7.158620 7.707390 8.051504 8.348660 8.088132 27 C 8.344273 8.780544 8.990148 9.289449 9.131964 28 C 8.571424 8.888136 8.870744 9.091461 9.043101 29 C 7.672999 7.947850 7.781679 7.900415 7.884200 30 C 6.366499 6.747158 6.681495 6.777209 6.654648 31 C 9.926316 10.166000 10.063049 10.287637 10.314572 32 H 5.547573 6.175078 6.865750 6.523166 5.705495 33 H 5.512931 6.113400 6.001615 4.919227 3.920753 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395215 4.393311 3.715559 2.709083 37 H 5.579841 6.384197 7.203215 7.608182 7.135637 38 H 7.262634 7.902389 8.425948 8.776083 8.434431 39 H 9.230053 9.676635 9.957063 10.306623 10.140546 40 H 8.130090 8.300129 7.947004 7.990553 8.072036 41 H 5.773681 6.113731 5.893188 5.864604 5.763510 42 H 4.309150 5.251118 5.278716 4.281635 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492883 5.521988 4.950448 3.765428 2.422063 30 C 5.133213 4.137153 3.768408 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229638 32 H 6.295445 7.319365 9.048544 9.453894 10.879170 33 H 5.003016 6.456217 8.792542 8.603236 9.779523 34 H 2.953479 3.063032 4.299726 4.663300 5.987364 35 H 4.923414 5.325346 6.754651 6.300161 6.963831 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931802 3.482817 1.080098 2.211372 2.943409 38 H 6.288247 4.840320 2.737432 2.738097 2.162748 39 H 8.220322 6.865123 5.070723 4.653151 3.404464 40 H 6.953958 6.157769 5.889767 4.632822 3.404749 41 H 4.484960 3.744563 4.035314 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219237 7.373016 43 H 3.082915 4.120038 6.095585 6.159884 7.451858 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912833 13.227971 13.598342 12.712991 11.340649 33 H 11.050884 12.175502 12.169780 11.034501 9.786393 34 H 6.960542 8.219206 8.620573 7.867114 6.541928 35 H 8.145423 8.963258 8.751278 7.671526 6.704298 36 H 6.255149 7.325409 7.327905 6.258892 4.971217 37 H 2.922553 4.252530 5.282348 5.303579 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736074 9.783902 8.717529 7.449426 43 H 8.518504 9.747288 10.032378 9.151064 7.833119 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458534 4.166984 0.000000 34 H 10.006979 5.504092 6.080885 0.000000 35 H 9.853143 7.879719 6.995932 4.191210 0.000000 36 H 8.646042 6.865143 4.864161 3.963009 5.178555 37 H 6.621967 9.745316 9.770889 5.004836 7.558321 38 H 4.582937 11.781741 11.257366 6.905165 8.589656 39 H 2.675690 14.045568 13.147781 9.024561 9.917496 40 H 2.676309 13.174803 11.220718 8.448226 7.758650 41 H 4.595884 10.705697 8.914609 6.104886 5.946259 42 H 11.092767 5.195701 2.573314 4.785295 6.272446 43 H 11.397361 4.810912 3.530610 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591479 2.279704 0.000000 39 H 8.314146 4.705900 2.453791 0.000000 40 H 6.590728 6.321172 4.956572 4.303199 0.000000 41 H 4.194828 4.776308 4.296273 4.955355 2.475330 42 H 2.491767 7.491311 8.824407 10.690180 8.997782 43 H 3.227704 6.971437 8.519140 10.597564 9.609807 41 42 43 41 H 0.000000 42 H 6.657772 0.000000 43 H 7.235657 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258673 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8794715699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8453233893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000014 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2112 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3330 362. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001206 -0.000000118 -0.000000170 2 9 -0.000000285 -0.000001668 0.000000012 3 9 -0.000001082 0.000001152 0.000000077 4 8 0.000001119 0.000000672 -0.000000187 5 1 0.000001201 0.000000767 -0.000000098 6 7 0.000000229 0.000001776 0.000000184 7 7 0.000000687 0.000001286 -0.000000016 8 7 0.000000318 0.000001821 0.000000032 9 7 0.000000095 -0.000000145 -0.000000183 10 7 -0.000000976 -0.000001934 0.000000193 11 6 0.000000636 0.000001910 -0.000000235 12 6 -0.000000332 0.000002209 -0.000000234 13 6 0.000000235 0.000001634 0.000000039 14 6 0.000000421 0.000000863 -0.000000031 15 6 -0.000000376 0.000000236 0.000000134 16 6 -0.000000011 -0.000000457 -0.000000033 17 6 -0.000000284 -0.000000920 0.000000063 18 6 -0.000001334 -0.000000926 0.000000149 19 6 -0.000001660 -0.000000073 0.000000114 20 6 -0.000001004 0.000000278 0.000000127 21 6 -0.000000027 0.000000613 -0.000000010 22 6 0.000000534 0.000000063 -0.000000009 23 6 0.000001242 -0.000000849 -0.000000059 24 6 0.000000439 -0.000000563 -0.000000038 25 6 0.000000177 -0.000000875 -0.000000001 26 6 0.000000515 -0.000001233 0.000000023 27 6 0.000000297 -0.000001374 -0.000000045 28 6 -0.000000440 -0.000001372 0.000000177 29 6 -0.000000853 -0.000001194 0.000000243 30 6 -0.000000505 -0.000000724 0.000000122 31 6 -0.000000645 -0.000001854 -0.000000261 32 1 0.000001030 0.000001447 -0.000000060 33 1 -0.000000716 0.000002364 0.000000063 34 1 0.000000602 -0.000000579 -0.000000046 35 1 -0.000001591 -0.000001353 0.000000128 36 1 -0.000000424 0.000000896 0.000000016 37 1 0.000001633 -0.000001076 -0.000000123 38 1 0.000001155 -0.000001282 -0.000000148 39 1 0.000000644 -0.000001766 -0.000000110 40 1 -0.000001385 -0.000001058 0.000000158 41 1 -0.000000863 -0.000000544 0.000000108 42 1 -0.000000306 0.000001931 0.000000003 43 1 0.000000687 0.000002018 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000108 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 124 146 DE= 5.46D-12 DEPred=-1.81D-11 R=-3.02D-01 Trust test=-3.02D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00370 0.00412 0.00624 0.00906 0.01106 Eigenvalues --- 0.01295 0.01520 0.01593 0.01656 0.01820 Eigenvalues --- 0.01875 0.01947 0.02026 0.02070 0.02103 Eigenvalues --- 0.02125 0.02153 0.02165 0.02196 0.02213 Eigenvalues --- 0.02215 0.02231 0.02247 0.02279 0.02437 Eigenvalues --- 0.02469 0.02551 0.02597 0.02691 0.02765 Eigenvalues --- 0.03312 0.03587 0.05166 0.05300 0.05687 Eigenvalues --- 0.05849 0.06094 0.06551 0.07020 0.07477 Eigenvalues --- 0.08319 0.08673 0.09166 0.10249 0.12554 Eigenvalues --- 0.13241 0.14846 0.15721 0.15871 0.15970 Eigenvalues --- 0.16000 0.16005 0.16014 0.16047 0.16095 Eigenvalues --- 0.16757 0.17852 0.18376 0.19735 0.21245 Eigenvalues --- 0.21978 0.22504 0.22864 0.23050 0.23883 Eigenvalues --- 0.24183 0.24355 0.24552 0.24976 0.25008 Eigenvalues --- 0.25281 0.25455 0.26007 0.27150 0.27698 Eigenvalues --- 0.28930 0.29970 0.30788 0.31264 0.32417 Eigenvalues --- 0.32776 0.33194 0.34399 0.34819 0.35022 Eigenvalues --- 0.35077 0.35232 0.35273 0.35358 0.35424 Eigenvalues --- 0.35457 0.35509 0.35619 0.35785 0.35840 Eigenvalues --- 0.35993 0.36072 0.36697 0.40552 0.41645 Eigenvalues --- 0.42490 0.42567 0.43227 0.45861 0.46580 Eigenvalues --- 0.46701 0.47839 0.48409 0.48554 0.49956 Eigenvalues --- 0.50634 0.51258 0.52105 0.52519 0.53972 Eigenvalues --- 0.54839 0.56914 0.57802 0.58289 0.61327 Eigenvalues --- 0.64734 0.67369 1.28566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.99585591D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.69670378D-03 Quartic linear search produced a step of -0.48296. Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 0.00000 2.05238 R20 2.06512 0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 -0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 -0.00000 0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 -0.00000 0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 0.00000 -0.00000 2.05751 R31 2.53018 0.00000 -0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 -0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 -0.00000 0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 -0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 -0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 -0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 -0.00000 -0.00000 0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 -0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 -0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 0.00000 1.90546 A21 1.97552 0.00000 -0.00000 0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 -0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 -0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 -0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 -0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 -0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.997275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727189 5.241099 7.313607 2 9 0 -1.081361 8.017108 3.886864 3 9 0 3.942432 9.708335 4.066145 4 8 0 3.113875 5.632733 4.849613 5 1 0 3.282141 5.418398 3.910324 6 7 0 5.206263 7.486946 0.927409 7 7 0 4.349433 6.049174 2.434155 8 7 0 4.957295 7.084212 3.061998 9 7 0 2.067180 7.504675 8.473891 10 7 0 -0.540541 9.411099 15.373842 11 6 0 4.522846 6.339684 1.157293 12 6 0 5.457093 7.928646 2.149193 13 6 0 4.960863 7.154036 4.513255 14 6 0 3.562649 6.916486 5.054000 15 6 0 2.450265 8.030523 4.955641 16 6 0 1.092420 7.559603 4.617324 17 6 0 0.153105 8.435533 4.211270 18 6 0 0.395663 9.854114 4.353544 19 6 0 1.685371 10.264643 4.333146 20 6 0 2.693452 9.394604 4.472756 21 6 0 3.119532 7.537873 6.307038 22 6 0 2.338249 6.871702 7.369260 23 6 0 1.066903 5.465439 8.879544 24 6 0 1.345996 6.720207 9.346119 25 6 0 0.942465 7.281832 10.650006 26 6 0 0.409276 6.470514 11.659558 27 6 0 0.024118 7.012987 12.874860 28 6 0 0.174548 8.386487 13.099260 29 6 0 0.712755 9.206908 12.101800 30 6 0 1.092301 8.653145 10.889218 31 6 0 -0.220834 8.953111 14.357214 32 1 0 4.143376 5.700710 0.373305 33 1 0 5.982897 8.833433 2.414374 34 1 0 0.856112 6.508059 4.713473 35 1 0 -0.443209 10.491852 4.627482 36 1 0 3.765427 8.310132 6.711936 37 1 0 0.508838 4.673449 9.356961 38 1 0 0.301110 5.402515 11.506925 39 1 0 -0.386417 6.377582 13.651135 40 1 0 0.829918 10.270136 12.277792 41 1 0 1.509461 9.282295 10.112233 42 1 0 5.360744 8.120058 4.807273 43 1 0 5.603798 6.363916 4.908964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228456 0.000000 3 F 5.950589 5.303856 0.000000 4 O 2.854390 4.920583 4.232123 0.000000 5 H 3.745883 5.078779 4.343251 0.978016 0.000000 6 N 7.611262 6.969481 4.047654 4.816625 4.108396 7 N 5.598053 5.956228 4.027220 2.744898 1.927710 8 N 5.648613 6.165717 2.987353 2.949671 2.510127 9 N 2.566248 5.587192 5.272657 4.211310 5.162831 10 N 9.354084 11.583884 12.167556 11.763936 12.726618 11 C 6.850021 6.455342 4.488442 4.014749 3.157103 12 C 6.914207 6.765997 3.022614 4.249018 3.759434 13 C 4.685930 6.135612 2.785956 2.416375 2.488790 14 C 3.358818 4.913289 2.985718 1.375207 1.905505 15 C 3.723403 3.689830 2.415124 2.490184 2.933923 16 C 3.612248 2.338420 3.611567 2.802332 3.143165 17 C 4.722991 1.343215 4.000011 4.126660 4.357125 18 C 5.640464 2.402911 3.561379 5.045276 5.310723 19 C 5.841309 3.592407 2.339892 4.874623 5.120015 20 C 5.124031 4.060786 1.350448 3.804004 4.058706 21 C 2.868269 4.871798 3.226403 2.398683 3.203569 22 C 1.742228 5.013260 4.640093 2.912947 3.868755 23 C 1.714196 6.004407 7.031334 4.523100 5.440831 24 C 2.542474 6.113713 6.599131 4.952430 5.915339 25 C 3.988977 7.097647 7.631182 6.409298 7.373586 26 C 4.704854 8.064039 8.979232 7.375099 8.331322 27 C 6.080097 9.111225 10.010572 8.709552 9.670591 28 C 6.765940 9.304945 9.876305 9.180386 10.144123 29 C 6.299485 8.492329 8.674906 8.434116 9.383753 30 C 4.982985 7.359505 7.469337 7.048863 7.997746 31 C 8.196721 10.547267 11.126961 10.608472 11.571627 32 H 7.363219 6.708851 5.453302 4.593672 3.651292 33 H 7.417438 7.262118 2.767182 4.940259 4.603739 34 H 3.020706 2.591199 4.492903 2.425330 2.778134 35 H 6.284609 2.660848 4.490306 6.026046 6.335021 36 H 3.733013 5.617674 2.997751 3.325844 4.055209 37 H 2.445793 6.605357 8.070464 5.293640 6.157273 38 H 4.432118 8.173900 9.336194 7.230799 8.160584 39 H 6.776665 9.925321 11.031995 9.501244 10.452835 40 H 7.123162 8.895887 8.799689 9.049852 9.978341 41 H 4.920465 6.860633 6.531159 6.602167 7.519027 42 H 5.269993 6.508339 2.254663 3.352163 3.524780 43 H 4.697991 6.961975 3.828266 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173343 6.618578 6.149645 0.000000 10 N 15.666127 14.235515 13.682913 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400706 12 C 1.323167 2.200120 1.340179 7.188398 14.596596 13 C 3.609618 2.432535 1.452941 4.917620 12.381927 14 C 4.478353 2.869642 2.437466 3.778630 11.382372 15 C 4.910973 3.726993 3.281248 3.577898 10.926565 16 C 5.526703 4.201876 4.193124 3.978226 11.036180 17 C 6.100652 5.144124 5.121243 4.764464 11.226570 18 C 6.362685 5.813254 5.490804 5.029025 11.068861 19 C 5.631281 5.336064 4.736712 4.990889 11.295140 20 C 4.745826 4.253242 3.528899 4.469130 11.370693 21 C 5.770394 4.327598 3.756790 2.409107 9.955503 22 C 7.078239 5.392279 5.045500 1.301669 8.877460 23 C 9.190062 7.256638 7.183274 2.307291 7.767111 24 C 9.293236 7.566120 7.257008 1.377055 6.865374 25 C 10.618424 8.979258 8.586954 2.459699 5.389593 26 C 11.799290 10.040439 9.745724 3.737193 4.831676 27 C 13.031533 11.342205 10.983331 4.876924 3.509229 28 C 13.201564 11.689190 11.194517 5.074809 2.595169 29 C 12.166219 10.800929 10.209798 4.230105 3.509801 30 C 10.840772 9.427495 8.869334 2.846608 4.832445 31 C 14.558938 13.095019 12.565338 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146893 33 H 2.151106 3.228110 2.128626 7.335951 14.520218 34 H 5.849471 4.196327 4.458590 4.074393 11.136505 35 H 7.391653 6.893294 6.574815 5.479064 10.801007 36 H 6.017840 4.873644 4.030568 2.576294 9.735610 37 H 10.051811 8.035424 8.076330 3.350236 7.729772 38 H 11.846161 9.956015 9.789022 4.091133 5.632953 39 H 13.942811 12.180180 11.882105 5.839036 3.491947 40 H 12.479172 11.273895 10.588494 4.862947 3.493082 41 H 10.062336 8.801783 8.150149 2.480957 5.648330 42 H 3.934214 3.308020 2.069235 4.966925 12.171455 43 H 4.155961 2.792342 2.085205 5.149534 12.512070 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612657 1.517839 0.000000 15 C 4.645640 4.114310 2.695745 1.577388 0.000000 16 C 5.022732 5.027746 3.891037 2.589656 1.476471 17 C 5.728349 5.713264 4.984773 3.826576 2.448482 18 C 6.292923 5.846765 5.306315 4.376082 2.812364 19 C 5.791598 4.944938 4.520748 3.905632 2.442101 20 C 4.865338 3.896881 3.187936 2.689687 1.467322 21 C 5.470359 4.785872 2.599132 1.467167 1.586473 22 C 6.606364 6.171986 3.887747 2.619464 2.679734 23 C 8.505352 8.404688 6.089234 4.792607 4.887777 24 C 8.791704 8.375989 6.050789 4.834704 4.713029 25 C 10.189130 9.646971 7.336454 6.189840 5.937995 26 C 11.279900 10.865249 8.500223 7.333215 7.179259 27 C 12.569537 12.058009 9.711219 8.584659 8.344795 28 C 12.872750 12.166300 9.906928 8.852477 8.463104 29 C 11.938174 11.099418 8.935699 7.939736 7.447846 30 C 10.575022 9.796139 7.606970 6.570264 6.118746 31 C 14.267811 13.502746 11.268992 10.247555 9.817103 32 H 1.080241 3.137408 4.463141 4.870756 5.412251 33 H 3.151316 1.079551 2.875800 4.062008 4.425177 34 H 5.110744 5.455513 4.160091 2.758282 2.217626 35 H 7.344686 6.893875 6.352799 5.386285 3.812876 36 H 5.942256 4.881177 2.756777 2.175344 2.211879 37 H 9.280256 9.329172 7.031026 5.733450 5.866063 38 H 11.216783 10.978736 8.584436 7.387150 7.378659 39 H 13.423800 12.994117 10.615891 9.476090 9.294655 40 H 12.359275 11.379009 9.330746 8.420093 7.826576 41 H 9.895979 8.990337 6.913046 5.949651 5.389108 42 H 4.146584 2.666704 1.086070 2.177752 2.915634 43 H 3.904367 3.175884 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639089 3.741353 4.074380 3.659009 2.644538 22 C 3.098137 4.146483 4.665079 4.599597 3.857582 23 C 4.748968 5.607964 6.340008 6.639624 6.124033 24 C 4.809407 5.543646 5.970788 6.148830 5.719939 25 C 6.040935 6.588735 6.823566 7.025083 6.759303 26 C 7.158621 7.707393 8.051507 8.348661 8.088132 27 C 8.344277 8.780550 8.990154 9.289452 9.131965 28 C 8.571433 8.888151 8.870759 9.091470 9.043105 29 C 7.673014 7.947873 7.781702 7.900429 7.884206 30 C 6.366513 6.747179 6.681516 6.777222 6.654654 31 C 9.926327 10.166017 10.063065 10.287647 10.314576 32 H 5.547568 6.175070 6.865743 6.523160 5.705491 33 H 5.512930 6.113398 6.001613 4.919225 3.920752 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477882 4.395216 4.393313 3.715561 2.709084 37 H 5.579840 6.384195 7.203212 7.608180 7.135636 38 H 7.262630 7.902384 8.425943 8.776080 8.434429 39 H 9.230054 9.676637 9.957064 10.306624 10.140546 40 H 8.130109 8.300158 7.947034 7.990572 8.072045 41 H 5.773700 6.113761 5.893218 5.864623 5.763519 42 H 4.309151 5.251118 5.278717 4.281636 2.975032 43 H 4.676244 5.872685 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093784 4.721074 3.028387 2.508344 1.400615 27 C 7.279655 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209110 4.270228 2.794424 29 C 6.492882 5.521988 4.950449 3.765429 2.422063 30 C 5.133212 4.137152 3.768409 2.486316 1.400062 31 C 8.829851 7.727397 6.620196 5.705426 4.229637 32 H 6.295444 7.319364 9.048544 9.453894 10.879171 33 H 5.003016 6.456217 8.792543 8.603236 9.779522 34 H 2.953480 3.063034 4.299726 4.663305 5.987371 35 H 4.923416 5.325349 6.754650 6.300167 6.963843 36 H 1.085130 2.130257 4.480273 3.914132 4.953273 37 H 4.931803 3.482817 1.080098 2.211373 2.943410 38 H 6.288249 4.840322 2.737431 2.738097 2.162748 39 H 8.220324 6.865123 5.070723 4.653151 3.404464 40 H 6.953955 6.157768 5.889768 4.632822 3.404749 41 H 4.484957 3.744562 4.035315 2.679169 2.147681 42 H 2.758852 4.154232 6.485944 6.219237 7.373014 43 H 3.082915 4.120038 6.095588 6.159884 7.451856 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912834 13.227972 13.598343 12.712992 11.340650 33 H 11.050885 12.175501 12.169776 11.034496 9.786388 34 H 6.960544 8.219210 8.620583 7.867129 6.541942 35 H 8.145427 8.963266 8.751297 7.671555 6.704324 36 H 6.255150 7.325409 7.327902 6.258886 4.971211 37 H 2.922552 4.252530 5.282349 5.303581 4.304210 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613468 9.736074 9.783898 8.717521 7.449418 43 H 8.518506 9.747288 10.032373 9.151054 7.833110 31 32 33 34 35 31 C 0.000000 32 H 15.005804 0.000000 33 H 13.458530 4.166984 0.000000 34 H 10.006990 5.504087 6.080884 0.000000 35 H 9.853165 7.879710 6.995930 4.191210 0.000000 36 H 8.646038 6.865142 4.864160 3.963009 5.178559 37 H 6.621968 9.745317 9.770890 5.004835 7.558318 38 H 4.582936 11.781741 11.257370 6.905161 8.589650 39 H 2.675690 14.045567 13.147782 9.024562 9.917498 40 H 2.676309 13.174804 11.220709 8.448245 7.758689 41 H 4.595884 10.705698 8.914602 6.104905 5.946296 42 H 11.092762 5.195700 2.573314 4.785295 6.272448 43 H 11.397355 4.810912 3.530610 4.753895 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591483 2.279701 0.000000 39 H 8.314148 4.705899 2.453790 0.000000 40 H 6.590720 6.321175 4.956572 4.303199 0.000000 41 H 4.194818 4.776310 4.296273 4.955355 2.475330 42 H 2.491767 7.491312 8.824413 10.690182 8.997771 43 H 3.227704 6.971440 8.519148 10.597567 9.609793 41 42 43 41 H 0.000000 42 H 6.657760 0.000000 43 H 7.235643 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258671 0.0643699 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8794177116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8452695327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000018 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000005 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2752. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2130 391. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001259 -0.000000305 -0.000000155 2 9 -0.000000221 -0.000001636 0.000000060 3 9 -0.000001189 0.000001124 0.000000079 4 8 0.000001144 0.000000631 -0.000000118 5 1 0.000001169 0.000000809 -0.000000097 6 7 0.000000027 0.000002070 -0.000000066 7 7 0.000000887 0.000001532 -0.000000067 8 7 0.000000221 0.000001763 -0.000000111 9 7 -0.000000057 -0.000000097 0.000000050 10 7 -0.000001007 -0.000001976 0.000000010 11 6 0.000000607 0.000001529 -0.000000028 12 6 -0.000000174 0.000002061 0.000000158 13 6 0.000000269 0.000001694 -0.000000101 14 6 0.000000333 0.000000753 -0.000000050 15 6 -0.000000156 0.000000301 -0.000000055 16 6 0.000000012 -0.000000506 0.000000001 17 6 -0.000000566 -0.000000977 0.000000049 18 6 -0.000001268 -0.000000866 0.000000151 19 6 -0.000001496 -0.000000053 0.000000154 20 6 -0.000001047 0.000000386 0.000000101 21 6 0.000000034 0.000000602 -0.000000039 22 6 0.000000418 0.000000019 -0.000000002 23 6 0.000001334 -0.000000721 -0.000000057 24 6 0.000000465 -0.000000550 -0.000000075 25 6 0.000000209 -0.000000877 0.000000012 26 6 0.000000692 -0.000001206 -0.000000134 27 6 0.000000425 -0.000001649 0.000000007 28 6 -0.000000426 -0.000001492 -0.000000060 29 6 -0.000000941 -0.000000974 -0.000000063 30 6 -0.000000560 -0.000000896 0.000000031 31 6 -0.000000770 -0.000001604 0.000000406 32 1 0.000001026 0.000001440 -0.000000128 33 1 -0.000000715 0.000002382 0.000000043 34 1 0.000000592 -0.000000615 -0.000000052 35 1 -0.000001621 -0.000001341 0.000000177 36 1 -0.000000428 0.000000951 0.000000038 37 1 0.000001662 -0.000001050 -0.000000151 38 1 0.000001320 -0.000001282 -0.000000066 39 1 0.000000774 -0.000001787 0.000000005 40 1 -0.000001577 -0.000000992 0.000000131 41 1 -0.000001022 -0.000000518 0.000000066 42 1 -0.000000340 0.000001889 0.000000032 43 1 0.000000703 0.000002034 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000111 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 124 147 DE= 3.96D-11 DEPred=-3.00D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00370 0.00488 0.00844 0.01008 0.01104 Eigenvalues --- 0.01292 0.01522 0.01612 0.01653 0.01820 Eigenvalues --- 0.01874 0.01945 0.02032 0.02071 0.02103 Eigenvalues --- 0.02124 0.02153 0.02166 0.02195 0.02212 Eigenvalues --- 0.02213 0.02242 0.02246 0.02335 0.02428 Eigenvalues --- 0.02466 0.02559 0.02616 0.02687 0.02746 Eigenvalues --- 0.03331 0.03586 0.04909 0.05300 0.05612 Eigenvalues --- 0.05794 0.06120 0.06325 0.07172 0.07445 Eigenvalues --- 0.07699 0.08346 0.09135 0.10228 0.12592 Eigenvalues --- 0.13194 0.14818 0.15719 0.15871 0.15969 Eigenvalues --- 0.16000 0.16005 0.16015 0.16046 0.16095 Eigenvalues --- 0.16697 0.17835 0.18335 0.19883 0.21230 Eigenvalues --- 0.21976 0.22503 0.22866 0.23051 0.23883 Eigenvalues --- 0.24208 0.24335 0.24556 0.24976 0.25014 Eigenvalues --- 0.25263 0.25401 0.26005 0.27108 0.27730 Eigenvalues --- 0.28808 0.29930 0.30762 0.31218 0.32417 Eigenvalues --- 0.32694 0.33209 0.34401 0.34810 0.35019 Eigenvalues --- 0.35067 0.35231 0.35262 0.35361 0.35424 Eigenvalues --- 0.35454 0.35504 0.35621 0.35785 0.35805 Eigenvalues --- 0.35988 0.36070 0.36654 0.40604 0.41437 Eigenvalues --- 0.42470 0.42553 0.43223 0.45858 0.46588 Eigenvalues --- 0.46720 0.47833 0.48418 0.48562 0.49953 Eigenvalues --- 0.50587 0.51268 0.51997 0.52518 0.53679 Eigenvalues --- 0.54842 0.56925 0.57402 0.58192 0.61305 Eigenvalues --- 0.64748 0.67216 1.28534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.77408040D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.69857228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 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2.44270 -0.00000 0.00000 0.00000 0.00000 2.44270 D42 -0.10826 -0.00000 0.00000 0.00000 0.00000 -0.10825 D43 0.08116 0.00000 0.00000 -0.00000 -0.00000 0.08116 D44 2.67814 0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 0.00000 0.00000 -0.00000 -0.00000 -2.39967 D46 0.19731 0.00000 0.00000 0.00000 0.00000 0.19731 D47 -2.87510 -0.00000 0.00000 -0.00000 -0.00000 -2.87510 D48 0.28284 0.00000 0.00000 -0.00000 -0.00000 0.28284 D49 -0.25399 -0.00000 0.00000 0.00000 0.00000 -0.25399 D50 2.90395 0.00000 0.00000 0.00000 0.00000 2.90395 D51 2.30981 -0.00000 0.00000 0.00000 0.00000 2.30981 D52 -0.81544 -0.00000 0.00000 0.00000 0.00000 -0.81544 D53 0.02046 0.00000 0.00000 0.00000 0.00000 0.02046 D54 3.06499 0.00000 0.00000 -0.00000 -0.00000 3.06499 D55 -2.55091 -0.00000 0.00000 -0.00000 -0.00000 -2.55091 D56 0.49362 0.00000 0.00000 -0.00000 -0.00000 0.49362 D57 1.17486 0.00000 0.00000 0.00000 0.00000 1.17486 D58 -2.06380 0.00000 0.00000 -0.00000 -0.00000 -2.06380 D59 -0.23623 0.00000 0.00000 0.00000 0.00000 -0.23623 D60 -2.57342 0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 0.00000 0.00000 0.00000 0.00000 -0.05630 D63 3.12890 0.00000 0.00000 -0.00000 -0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 0.00000 0.00000 0.00000 0.00000 2.79425 D74 -0.24736 0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05145 0.00000 0.00000 0.00002 0.00002 -0.05143 D76 3.07328 0.00000 0.00000 0.00002 0.00002 3.07330 D77 1.28508 0.00000 0.00000 0.00002 0.00002 1.28510 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-0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.516425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727206 5.241090 7.313612 2 9 0 -1.081359 8.017146 3.886894 3 9 0 3.942451 9.708331 4.066151 4 8 0 3.113864 5.632732 4.849605 5 1 0 3.282129 5.418398 3.910316 6 7 0 5.206251 7.486941 0.927401 7 7 0 4.349424 6.049166 2.434147 8 7 0 4.957289 7.084202 3.061990 9 7 0 2.067183 7.504672 8.473889 10 7 0 -0.540575 9.411104 15.373824 11 6 0 4.522832 6.339679 1.157285 12 6 0 5.457086 7.928638 2.149186 13 6 0 4.960863 7.154022 4.513248 14 6 0 3.562650 6.916480 5.053997 15 6 0 2.450274 8.030527 4.955648 16 6 0 1.092423 7.559620 4.617338 17 6 0 0.153113 8.435559 4.211294 18 6 0 0.395684 9.854137 4.353572 19 6 0 1.685396 10.264657 4.333166 20 6 0 2.693470 9.394608 4.472768 21 6 0 3.119544 7.537865 6.307040 22 6 0 2.338258 6.871696 7.369261 23 6 0 1.066917 5.465431 8.879548 24 6 0 1.346003 6.720202 9.346119 25 6 0 0.942465 7.281830 10.650002 26 6 0 0.409315 6.470506 11.659570 27 6 0 0.024150 7.012980 12.874869 28 6 0 0.174531 8.386489 13.099249 29 6 0 0.712698 9.206916 12.101773 30 6 0 1.092253 8.653152 10.889194 31 6 0 -0.220859 8.953115 14.357200 32 1 0 4.143360 5.700708 0.373296 33 1 0 5.982892 8.833423 2.414368 34 1 0 0.856107 6.508078 4.713485 35 1 0 -0.443180 10.491882 4.627517 36 1 0 3.765448 8.310116 6.711938 37 1 0 0.508854 4.673441 9.356967 38 1 0 0.301190 5.402500 11.506952 39 1 0 -0.386354 6.377570 13.651157 40 1 0 0.829823 10.270151 12.277750 41 1 0 1.509383 9.282306 10.112197 42 1 0 5.360752 8.120039 4.807267 43 1 0 5.603794 6.363895 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228472 0.000000 3 F 5.950593 5.303857 0.000000 4 O 2.854389 4.920583 4.232123 0.000000 5 H 3.745884 5.078786 4.343252 0.978016 0.000000 6 N 7.611260 6.969487 4.047655 4.816622 4.108393 7 N 5.598053 5.956242 4.027226 2.744898 1.927709 8 N 5.648610 6.165721 2.987354 2.949669 2.510124 9 N 2.566248 5.587170 5.272655 4.211310 5.162832 10 N 9.354083 11.583830 12.167552 11.763937 12.726618 11 C 6.850021 6.455356 4.488447 4.014747 3.157101 12 C 6.914204 6.765997 3.022612 4.249016 3.759431 13 C 4.685925 6.135613 2.785956 2.416375 2.488788 14 C 3.358816 4.913289 2.985719 1.375207 1.905505 15 C 3.723410 3.689830 2.415123 2.490185 2.933926 16 C 3.612261 2.338420 3.611567 2.802333 3.143171 17 C 4.723006 1.343215 4.000012 4.126660 4.357131 18 C 5.640479 2.402911 3.561380 5.045277 5.310728 19 C 5.841321 3.592408 2.339892 4.874624 5.120018 20 C 5.124039 4.060786 1.350449 3.804004 4.058709 21 C 2.868269 4.871796 3.226404 2.398683 3.203570 22 C 1.742228 5.013254 4.640093 2.912948 3.868756 23 C 1.714196 6.004410 7.031336 4.523099 5.440832 24 C 2.542474 6.113697 6.599130 4.952430 5.915339 25 C 3.988977 7.097618 7.631180 6.409299 7.373587 26 C 4.704854 8.064037 8.979229 7.375098 8.331322 27 C 6.080097 9.111212 10.010569 8.709551 9.670591 28 C 6.765939 9.304900 9.876302 9.180386 10.144123 29 C 6.299483 8.492257 8.674903 8.434117 9.383753 30 C 4.982983 7.359436 7.469333 7.048864 7.997746 31 C 8.196720 10.547218 11.126957 10.608472 11.571627 32 H 7.363221 6.708870 5.453310 4.593672 3.651291 33 H 7.417434 7.262113 2.767174 4.940256 4.603736 34 H 3.020717 2.591199 4.492903 2.425330 2.778141 35 H 6.284625 2.660848 4.490306 6.026046 6.335026 36 H 3.733010 5.617672 2.997753 3.325844 4.055210 37 H 2.445793 6.605365 8.070466 5.293640 6.157274 38 H 4.432119 8.173928 9.336191 7.230796 8.160584 39 H 6.776666 9.925325 11.031992 9.501244 10.452836 40 H 7.123161 8.895792 8.799685 9.049853 9.978340 41 H 4.920463 6.860537 6.531155 6.602169 7.519026 42 H 5.269988 6.508338 2.254662 3.352163 3.524779 43 H 4.697981 6.961976 3.828266 2.595742 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618580 6.149647 0.000000 10 N 15.666127 14.235518 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188397 14.596598 13 C 3.609618 2.432534 1.452940 4.917623 12.381937 14 C 4.478352 2.869645 2.437466 3.778631 11.382374 15 C 4.910974 3.727000 3.281249 3.577891 10.926553 16 C 5.526707 4.201886 4.193127 3.978211 11.036153 17 C 6.100658 5.144137 5.121247 4.764445 11.226530 18 C 6.362689 5.813265 5.490807 5.029007 11.068822 19 C 5.631284 5.336074 4.736715 4.990878 11.295115 20 C 4.745828 4.253250 3.528901 4.469123 11.370679 21 C 5.770394 4.327601 3.756789 2.409107 9.955504 22 C 7.078239 5.392281 5.045500 1.301669 8.877460 23 C 9.190061 7.256638 7.183272 2.307292 7.767109 24 C 9.293234 7.566121 7.257008 1.377055 6.865374 25 C 10.618423 8.979260 8.586955 2.459699 5.389593 26 C 11.799287 10.040439 9.745720 3.737190 4.831676 27 C 13.031530 11.342205 10.983329 4.876922 3.509229 28 C 13.201563 11.689192 11.194521 5.074810 2.595169 29 C 12.166220 10.800933 10.209806 4.230108 3.509801 30 C 10.840772 9.427499 8.869342 2.846611 4.832445 31 C 14.558938 13.095022 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554788 16.146892 33 H 2.151106 3.228110 2.128626 7.335949 14.520222 34 H 5.849475 4.196337 4.458593 4.074377 11.136477 35 H 7.391658 6.893305 6.574818 5.479045 10.800958 36 H 6.017840 4.873646 4.030567 2.576298 9.735618 37 H 10.051810 8.035424 8.076328 3.350236 7.729769 38 H 11.846156 9.956012 9.789012 4.091128 5.632954 39 H 13.942808 12.180179 11.882100 5.839033 3.491947 40 H 12.479174 11.273900 10.588507 4.862951 3.493083 41 H 10.062338 8.801789 8.150162 2.480963 5.648330 42 H 3.934214 3.308021 2.069235 4.966929 12.171468 43 H 4.155961 2.792339 2.085204 5.149541 12.512087 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612655 1.517840 0.000000 15 C 4.645646 4.114307 2.695744 1.577388 0.000000 16 C 5.022741 5.027745 3.891037 2.589656 1.476470 17 C 5.728362 5.713263 4.984774 3.826577 2.448481 18 C 6.292934 5.846764 5.306315 4.376082 2.812364 19 C 5.791608 4.944937 4.520749 3.905633 2.442101 20 C 4.865345 3.896880 3.187936 2.689687 1.467322 21 C 5.470361 4.785870 2.599131 1.467167 1.586474 22 C 6.606365 6.171985 3.887747 2.619464 2.679733 23 C 8.505352 8.404686 6.089231 4.792606 4.887779 24 C 8.791704 8.375987 6.050790 4.834704 4.713025 25 C 10.189130 9.646970 7.336458 6.189840 5.937988 26 C 11.279899 10.865244 8.500218 7.333212 7.179258 27 C 12.569537 12.058005 9.711217 8.584657 8.344791 28 C 12.872749 12.166301 9.906936 8.852478 8.463094 29 C 11.938174 11.099423 8.935715 7.939740 7.447829 30 C 10.575022 9.796143 7.606986 6.570268 6.118730 31 C 14.267810 13.502748 11.269001 10.247556 9.817092 32 H 1.080241 3.137409 4.463141 4.870758 5.412259 33 H 3.151316 1.079551 2.875801 4.062005 4.425171 34 H 5.110753 5.455513 4.160092 2.758281 2.217626 35 H 7.344698 6.893873 6.352799 5.386285 3.812876 36 H 5.942258 4.881175 2.756776 2.175344 2.211879 37 H 9.280256 9.329170 7.031023 5.733449 5.866067 38 H 11.216781 10.978725 8.584421 7.387143 7.378663 39 H 13.423800 12.994111 10.615884 9.476087 9.294655 40 H 12.359275 11.379018 9.330769 8.420099 7.826555 41 H 9.895978 8.990346 6.913071 5.949658 5.389084 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904365 3.175885 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741352 4.074380 3.659010 2.644539 22 C 3.098133 4.146479 4.665076 4.599597 3.857581 23 C 4.748970 5.607968 6.340013 6.639629 6.124036 24 C 4.809396 5.543633 5.970778 6.148825 5.719935 25 C 6.040918 6.588712 6.823545 7.025071 6.759295 26 C 7.158620 7.707392 8.051507 8.348662 8.088130 27 C 8.344270 8.780541 8.990145 9.289447 9.131961 28 C 8.571409 8.888117 8.870726 9.091449 9.043093 29 C 7.672975 7.947816 7.781646 7.900393 7.884187 30 C 6.366474 6.747124 6.681462 6.777187 6.654636 31 C 9.926301 10.165979 10.063028 10.287624 10.314563 32 H 5.547581 6.175087 6.865759 6.523173 5.705502 33 H 5.512924 6.113392 6.001605 4.919216 3.920744 34 H 1.082050 2.112245 3.396710 3.865779 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395215 4.393313 3.715562 2.709084 37 H 5.579845 6.384202 7.203221 7.608188 7.135640 38 H 7.262644 7.902405 8.425963 8.776092 8.434433 39 H 9.230055 9.676640 9.957068 10.306626 10.140545 40 H 8.130058 8.300083 7.946959 7.990522 8.072019 41 H 5.773645 6.113682 5.893139 5.864571 5.763491 42 H 4.309150 5.251118 5.278715 4.281635 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270228 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486315 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295448 7.319367 9.048546 9.453895 10.879171 33 H 5.003012 6.456214 8.792539 8.603233 9.779520 34 H 2.953477 3.063028 4.299725 4.663292 5.987352 35 H 4.923416 5.325347 6.754656 6.300155 6.963819 36 H 1.085130 2.130258 4.480272 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288242 4.840317 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953962 6.157771 5.889764 4.632822 3.404749 41 H 4.484965 3.744566 4.035311 2.679169 2.147681 42 H 2.758851 4.154232 6.485941 6.219239 7.373019 43 H 3.082914 4.120038 6.095583 6.159886 7.451863 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912835 13.227973 13.598342 12.712989 11.340647 33 H 11.050878 12.175496 12.169778 11.034503 9.786395 34 H 6.960541 8.219201 8.620558 7.867089 6.541903 35 H 8.145428 8.963257 8.751257 7.671486 6.704259 36 H 6.255146 7.325407 7.327909 6.258901 4.971228 37 H 2.922555 4.252531 5.282346 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736072 9.783908 8.717541 7.449438 43 H 8.518499 9.747286 10.032386 9.151081 7.833135 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458532 4.166984 0.000000 34 H 10.006963 5.504100 6.080880 0.000000 35 H 9.853119 7.879727 6.995922 4.191210 0.000000 36 H 8.646046 6.865145 4.864157 3.963007 5.178558 37 H 6.621965 9.745319 9.770887 5.004838 7.558329 38 H 4.582937 11.781744 11.257356 6.905174 8.589675 39 H 2.675690 14.045570 13.147773 9.024562 9.917504 40 H 2.676309 13.174800 11.220723 8.448195 7.758594 41 H 4.595884 10.705693 8.914615 6.104851 5.946201 42 H 11.092773 5.195701 2.573314 4.785295 6.272446 43 H 11.397370 4.810909 3.530614 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591469 2.279712 0.000000 39 H 8.314141 4.705903 2.453792 0.000000 40 H 6.590743 6.321168 4.956572 4.303199 0.000000 41 H 4.194847 4.776303 4.296273 4.955355 2.475330 42 H 2.491766 7.491310 8.824396 10.690174 8.997800 43 H 3.227702 6.971434 8.519126 10.597557 9.609830 41 42 43 41 H 0.000000 42 H 6.657792 0.000000 43 H 7.235682 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796805446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455323587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000020 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3151 488. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001375 -0.000000226 -0.000000088 2 9 -0.000000335 -0.000001669 0.000000033 3 9 -0.000001172 0.000001168 0.000000109 4 8 0.000001085 0.000000600 -0.000000080 5 1 0.000001156 0.000000806 -0.000000108 6 7 -0.000000082 0.000002045 -0.000000043 7 7 0.000000828 0.000001401 -0.000000041 8 7 0.000000210 0.000001804 -0.000000059 9 7 0.000000100 -0.000000123 -0.000000020 10 7 -0.000000965 -0.000001942 0.000000146 11 6 0.000000803 0.000001724 -0.000000138 12 6 -0.000000112 0.000001985 -0.000000074 13 6 0.000000241 0.000001681 0.000000004 14 6 0.000000521 0.000000893 0.000000027 15 6 -0.000000312 0.000000164 0.000000104 16 6 0.000000020 -0.000000472 -0.000000044 17 6 -0.000000318 -0.000000946 0.000000073 18 6 -0.000001344 -0.000000821 0.000000118 19 6 -0.000001519 -0.000000098 0.000000208 20 6 -0.000001008 0.000000315 0.000000007 21 6 -0.000000156 0.000000669 -0.000000146 22 6 0.000000457 0.000000039 -0.000000033 23 6 0.000001127 -0.000000754 -0.000000081 24 6 0.000000524 -0.000000613 -0.000000045 25 6 0.000000207 -0.000000899 0.000000006 26 6 0.000000589 -0.000001266 -0.000000030 27 6 0.000000344 -0.000001563 -0.000000023 28 6 -0.000000396 -0.000001401 0.000000064 29 6 -0.000000874 -0.000001054 0.000000094 30 6 -0.000000525 -0.000000760 0.000000091 31 6 -0.000000772 -0.000001749 -0.000000008 32 1 0.000001016 0.000001460 -0.000000067 33 1 -0.000000733 0.000002351 0.000000059 34 1 0.000000599 -0.000000595 -0.000000041 35 1 -0.000001618 -0.000001361 0.000000152 36 1 -0.000000444 0.000000894 0.000000028 37 1 0.000001632 -0.000001048 -0.000000164 38 1 0.000001219 -0.000001255 -0.000000104 39 1 0.000000703 -0.000001779 -0.000000067 40 1 -0.000001475 -0.000001037 0.000000135 41 1 -0.000000944 -0.000000530 0.000000104 42 1 -0.000000322 0.000001907 0.000000024 43 1 0.000000667 0.000002052 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000029 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 148 DE= -3.64D-11 DEPred=-4.52D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00370 0.00488 0.00841 0.01006 0.01104 Eigenvalues --- 0.01293 0.01522 0.01610 0.01656 0.01820 Eigenvalues --- 0.01874 0.01946 0.02034 0.02071 0.02103 Eigenvalues --- 0.02125 0.02154 0.02166 0.02197 0.02212 Eigenvalues --- 0.02214 0.02242 0.02248 0.02333 0.02433 Eigenvalues --- 0.02467 0.02560 0.02615 0.02688 0.02750 Eigenvalues --- 0.03352 0.03583 0.04999 0.05300 0.05671 Eigenvalues --- 0.05798 0.06119 0.06322 0.07192 0.07446 Eigenvalues --- 0.07702 0.08347 0.09135 0.10226 0.12593 Eigenvalues --- 0.13194 0.14810 0.15720 0.15871 0.15969 Eigenvalues --- 0.16000 0.16005 0.16015 0.16047 0.16095 Eigenvalues --- 0.16688 0.17832 0.18352 0.19867 0.21228 Eigenvalues --- 0.21976 0.22502 0.22867 0.23051 0.23883 Eigenvalues --- 0.24213 0.24338 0.24556 0.24976 0.25014 Eigenvalues --- 0.25269 0.25387 0.26005 0.27106 0.27735 Eigenvalues --- 0.28788 0.29927 0.30770 0.31198 0.32416 Eigenvalues --- 0.32686 0.33207 0.34401 0.34810 0.35020 Eigenvalues --- 0.35067 0.35231 0.35261 0.35360 0.35424 Eigenvalues --- 0.35452 0.35505 0.35620 0.35785 0.35799 Eigenvalues --- 0.35988 0.36070 0.36672 0.40583 0.41389 Eigenvalues --- 0.42472 0.42554 0.43212 0.45858 0.46589 Eigenvalues --- 0.46722 0.47836 0.48422 0.48561 0.49955 Eigenvalues --- 0.50607 0.51252 0.51966 0.52518 0.53670 Eigenvalues --- 0.54842 0.56916 0.57469 0.58201 0.61323 Eigenvalues --- 0.64751 0.67209 1.28539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.53472550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.70421286D-03 Quartic linear search produced a step of -0.15797. Iteration 1 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 -0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 -0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 -0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 -0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 -0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 -0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 -0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 -0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 -0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 -0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 -0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 -0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 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2.11020 0.00000 -0.00000 -0.00000 -0.00000 2.11020 A44 2.19299 0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 -0.00000 -0.00000 0.00000 0.00000 2.02675 A46 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A47 1.92618 -0.00000 0.00000 -0.00000 0.00000 1.92618 A48 1.94702 -0.00000 -0.00000 -0.00000 -0.00000 1.94702 A49 1.99236 -0.00000 -0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 0.00000 2.19513 A51 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A52 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93173 A53 2.10231 0.00000 -0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 0.00000 0.00000 0.00000 0.00000 2.24908 A55 1.99708 0.00000 -0.00000 0.00000 -0.00000 1.99708 A56 2.07828 0.00000 -0.00000 0.00000 -0.00000 2.07828 A57 2.20778 -0.00000 0.00000 -0.00000 0.00000 2.20778 A58 2.11815 -0.00000 0.00000 0.00000 0.00000 2.11815 A59 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 0.00000 -0.00000 0.00000 -0.00000 2.07710 A61 2.10747 -0.00000 0.00000 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0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.567052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727208 5.241090 7.313612 2 9 0 -1.081359 8.017142 3.886895 3 9 0 3.942448 9.708330 4.066149 4 8 0 3.113867 5.632731 4.849607 5 1 0 3.282130 5.418397 3.910317 6 7 0 5.206249 7.486942 0.927401 7 7 0 4.349423 6.049168 2.434147 8 7 0 4.957289 7.084204 3.061990 9 7 0 2.067186 7.504671 8.473890 10 7 0 -0.540577 9.411105 15.373823 11 6 0 4.522830 6.339681 1.157285 12 6 0 5.457086 7.928639 2.149185 13 6 0 4.960864 7.154024 4.513247 14 6 0 3.562651 6.916480 5.053997 15 6 0 2.450274 8.030526 4.955647 16 6 0 1.092424 7.559617 4.617338 17 6 0 0.153113 8.435555 4.211294 18 6 0 0.395682 9.854134 4.353572 19 6 0 1.685393 10.264655 4.333166 20 6 0 2.693469 9.394606 4.472767 21 6 0 3.119544 7.537866 6.307040 22 6 0 2.338260 6.871696 7.369262 23 6 0 1.066919 5.465431 8.879549 24 6 0 1.346005 6.720202 9.346120 25 6 0 0.942466 7.281830 10.650003 26 6 0 0.409308 6.470507 11.659567 27 6 0 0.024142 7.012982 12.874866 28 6 0 0.174531 8.386490 13.099249 29 6 0 0.712706 9.206915 12.101776 30 6 0 1.092262 8.653150 10.889198 31 6 0 -0.220861 8.953116 14.357199 32 1 0 4.143356 5.700710 0.373297 33 1 0 5.982893 8.833424 2.414366 34 1 0 0.856108 6.508075 4.713485 35 1 0 -0.443183 10.491878 4.627518 36 1 0 3.765446 8.310119 6.711938 37 1 0 0.508856 4.673441 9.356967 38 1 0 0.301175 5.402503 11.506947 39 1 0 -0.386368 6.377573 13.651151 40 1 0 0.829837 10.270149 12.277755 41 1 0 1.509399 9.282303 10.112203 42 1 0 5.360751 8.120042 4.807266 43 1 0 5.603797 6.363899 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228471 0.000000 3 F 5.950592 5.303857 0.000000 4 O 2.854388 4.920585 4.232123 0.000000 5 H 3.745883 5.078785 4.343251 0.978016 0.000000 6 N 7.611260 6.969486 4.047653 4.816623 4.108394 7 N 5.598052 5.956239 4.027223 2.744898 1.927709 8 N 5.648610 6.165721 2.987353 2.949670 2.510125 9 N 2.566248 5.587171 5.272656 4.211310 5.162831 10 N 9.354083 11.583829 12.167553 11.763936 12.726616 11 C 6.850020 6.455353 4.488444 4.014747 3.157101 12 C 6.914204 6.765999 3.022611 4.249017 3.759432 13 C 4.685925 6.135614 2.785956 2.416375 2.488789 14 C 3.358816 4.913290 2.985719 1.375207 1.905505 15 C 3.723409 3.689830 2.415124 2.490185 2.933925 16 C 3.612259 2.338420 3.611567 2.802334 3.143170 17 C 4.723004 1.343215 4.000011 4.126661 4.357130 18 C 5.640477 2.402911 3.561379 5.045277 5.310727 19 C 5.841319 3.592408 2.339892 4.874625 5.120018 20 C 5.124038 4.060786 1.350449 3.804004 4.058708 21 C 2.868269 4.871796 3.226404 2.398683 3.203570 22 C 1.742228 5.013255 4.640094 2.912947 3.868755 23 C 1.714196 6.004408 7.031336 4.523098 5.440830 24 C 2.542474 6.113696 6.599131 4.952430 5.915338 25 C 3.988977 7.097618 7.631181 6.409298 7.373586 26 C 4.704854 8.064031 8.979230 7.375098 8.331321 27 C 6.080097 9.111206 10.010571 8.709551 9.670590 28 C 6.765939 9.304899 9.876303 9.180386 10.144122 29 C 6.299484 8.492261 8.674904 8.434117 9.383752 30 C 4.982983 7.359442 7.469335 7.048864 7.997745 31 C 8.196720 10.547216 11.126958 10.608472 11.571625 32 H 7.363219 6.708866 5.453305 4.593671 3.651290 33 H 7.417434 7.262116 2.767176 4.940257 4.603737 34 H 3.020717 2.591199 4.492903 2.425331 2.778139 35 H 6.284622 2.660848 4.490306 6.026047 6.335025 36 H 3.733011 5.617671 2.997753 3.325844 4.055210 37 H 2.445793 6.605362 8.070466 5.293639 6.157272 38 H 4.432119 8.173917 9.336193 7.230796 8.160584 39 H 6.776666 9.925316 11.031993 9.501244 10.452835 40 H 7.123161 8.895799 8.799686 9.049852 9.978339 41 H 4.920463 6.860548 6.531156 6.602168 7.519025 42 H 5.269988 6.508338 2.254661 3.352163 3.524779 43 H 4.697982 6.961977 3.828265 2.595742 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618579 6.149646 0.000000 10 N 15.666127 14.235516 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400704 12 C 1.323167 2.200120 1.340179 7.188398 14.596599 13 C 3.609618 2.432535 1.452941 4.917623 12.381937 14 C 4.478352 2.869644 2.437466 3.778631 11.382374 15 C 4.910973 3.726997 3.281248 3.577891 10.926553 16 C 5.526706 4.201883 4.193126 3.978212 11.036153 17 C 6.100656 5.144134 5.121246 4.764446 11.226529 18 C 6.362689 5.813262 5.490807 5.029008 11.068820 19 C 5.631283 5.336071 4.736714 4.990878 11.295113 20 C 4.745826 4.253247 3.528900 4.469124 11.370679 21 C 5.770394 4.327600 3.756789 2.409107 9.955504 22 C 7.078239 5.392280 5.045499 1.301669 8.877460 23 C 9.190061 7.256637 7.183272 2.307292 7.767109 24 C 9.293234 7.566120 7.257008 1.377055 6.865374 25 C 10.618423 8.979259 8.586955 2.459699 5.389593 26 C 11.799287 10.040438 9.745722 3.737191 4.831676 27 C 13.031531 11.342204 10.983330 4.876923 3.509229 28 C 13.201563 11.689191 11.194521 5.074810 2.595169 29 C 12.166219 10.800931 10.209805 4.230107 3.509801 30 C 10.840771 9.427497 8.869341 2.846611 4.832445 31 C 14.558938 13.095021 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146889 33 H 2.151106 3.228110 2.128626 7.335951 14.520223 34 H 5.849474 4.196334 4.458592 4.074378 11.136477 35 H 7.391657 6.893302 6.574817 5.479045 10.800955 36 H 6.017840 4.873645 4.030568 2.576298 9.735618 37 H 10.051810 8.035422 8.076328 3.350236 7.729769 38 H 11.846157 9.956012 9.789015 4.091129 5.632954 39 H 13.942808 12.180179 11.882102 5.839034 3.491947 40 H 12.479173 11.273898 10.588505 4.862951 3.493082 41 H 10.062337 8.801786 8.150159 2.480962 5.648330 42 H 3.934214 3.308021 2.069235 4.966929 12.171468 43 H 4.155961 2.792340 2.085204 5.149541 12.512088 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612656 1.517840 0.000000 15 C 4.645643 4.114308 2.695744 1.577388 0.000000 16 C 5.022738 5.027746 3.891037 2.589657 1.476470 17 C 5.728358 5.713264 4.984774 3.826577 2.448481 18 C 6.292931 5.846765 5.306315 4.376083 2.812364 19 C 5.791605 4.944938 4.520748 3.905633 2.442101 20 C 4.865342 3.896880 3.187935 2.689687 1.467322 21 C 5.470360 4.785871 2.599132 1.467167 1.586473 22 C 6.606364 6.171985 3.887747 2.619463 2.679733 23 C 8.505351 8.404686 6.089232 4.792605 4.887779 24 C 8.791703 8.375988 6.050790 4.834704 4.713025 25 C 10.189128 9.646971 7.336458 6.189840 5.937989 26 C 11.279899 10.865246 8.500220 7.333213 7.179257 27 C 12.569536 12.058007 9.711219 8.584657 8.344790 28 C 12.872748 12.166302 9.906936 8.852478 8.463094 29 C 11.938172 11.099423 8.935713 7.939739 7.447831 30 C 10.575021 9.796143 7.606984 6.570267 6.118731 31 C 14.267809 13.502749 11.269001 10.247556 9.817092 32 H 1.080241 3.137408 4.463141 4.870757 5.412255 33 H 3.151316 1.079551 2.875800 4.062006 4.425173 34 H 5.110750 5.455514 4.160092 2.758282 2.217626 35 H 7.344695 6.893875 6.352799 5.386285 3.812875 36 H 5.942258 4.881176 2.756777 2.175344 2.211878 37 H 9.280255 9.329170 7.031023 5.733449 5.866066 38 H 11.216781 10.978728 8.584425 7.387145 7.378662 39 H 13.423799 12.994114 10.615887 9.476088 9.294653 40 H 12.359273 11.379017 9.330766 8.420098 7.826557 41 H 9.895977 8.990345 6.913067 5.949656 5.389087 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904366 3.175884 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741352 4.074378 3.659009 2.644538 22 C 3.098133 4.146479 4.665076 4.599596 3.857581 23 C 4.748969 5.607966 6.340011 6.639628 6.124036 24 C 4.809397 5.543633 5.970777 6.148824 5.719936 25 C 6.040919 6.588712 6.823544 7.025070 6.759295 26 C 7.158617 7.707387 8.051502 8.348658 8.088130 27 C 8.344268 8.780537 8.990141 9.289443 9.131961 28 C 8.571409 8.888116 8.870724 9.091447 9.043093 29 C 7.672978 7.947820 7.781649 7.900394 7.884188 30 C 6.366478 6.747129 6.681466 6.777190 6.654638 31 C 9.926301 10.165978 10.063027 10.287622 10.314564 32 H 5.547577 6.175082 6.865754 6.523169 5.705497 33 H 5.512927 6.113394 6.001608 4.919220 3.920747 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393311 3.715560 2.709084 37 H 5.579843 6.384200 7.203218 7.608186 7.135639 38 H 7.262639 7.902397 8.425955 8.776087 8.434432 39 H 9.230051 9.676634 9.957061 10.306622 10.140544 40 H 8.130063 8.300089 7.946964 7.990526 8.072022 41 H 5.773652 6.113691 5.893147 5.864576 5.763495 42 H 4.309149 5.251117 5.278714 4.281634 2.975029 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620195 5.705426 4.229637 32 H 6.295446 7.319365 9.048543 9.453893 10.879169 33 H 5.003014 6.456215 8.792540 8.603235 9.779522 34 H 2.953478 3.063029 4.299725 4.663293 5.987353 35 H 4.923414 5.325346 6.754654 6.300154 6.963818 36 H 1.085130 2.130257 4.480272 3.914134 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737434 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758851 4.154232 6.485942 6.219239 7.373019 43 H 3.082915 4.120038 6.095584 6.159887 7.451863 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912833 13.227970 13.598339 12.712987 11.340646 33 H 11.050880 12.175499 12.169780 11.034504 9.786395 34 H 6.960539 8.219199 8.620559 7.867093 6.541907 35 H 8.145421 8.963250 8.751255 7.671489 6.704263 36 H 6.255147 7.325408 7.327909 6.258899 4.971225 37 H 2.922554 4.252530 5.282346 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736074 9.783908 8.717539 7.449435 43 H 8.518503 9.747290 10.032386 9.151079 7.833132 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458534 4.166984 0.000000 34 H 10.006963 5.504095 6.080882 0.000000 35 H 9.853117 7.879723 6.995925 4.191210 0.000000 36 H 8.646046 6.865144 4.864159 3.963007 5.178556 37 H 6.621965 9.745317 9.770888 5.004837 7.558325 38 H 4.582937 11.781742 11.257360 6.905169 8.589665 39 H 2.675690 14.045567 13.147777 9.024559 9.917495 40 H 2.676309 13.174798 11.220722 8.448200 7.758600 41 H 4.595884 10.705692 8.914614 6.104858 5.946211 42 H 11.092773 5.195700 2.573314 4.785295 6.272445 43 H 11.397371 4.810911 3.530612 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591473 2.279710 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590739 6.321169 4.956572 4.303199 0.000000 41 H 4.194842 4.776304 4.296273 4.955355 2.475330 42 H 2.491766 7.491310 8.824401 10.690177 8.997797 43 H 3.227703 6.971436 8.519133 10.597563 9.609826 41 42 43 41 H 0.000000 42 H 6.657787 0.000000 43 H 7.235676 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797920460 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456438570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000007 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2652 2492. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001357 -0.000000244 -0.000000108 2 9 -0.000000324 -0.000001684 0.000000013 3 9 -0.000001126 0.000001188 0.000000075 4 8 0.000001063 0.000000619 -0.000000097 5 1 0.000001186 0.000000768 -0.000000141 6 7 -0.000000006 0.000001957 0.000000059 7 7 0.000000809 0.000001372 -0.000000114 8 7 0.000000296 0.000001821 0.000000032 9 7 0.000000053 -0.000000148 -0.000000088 10 7 -0.000000976 -0.000001975 0.000000073 11 6 0.000000760 0.000001710 -0.000000163 12 6 -0.000000228 0.000002105 -0.000000136 13 6 0.000000244 0.000001652 0.000000025 14 6 0.000000432 0.000001022 0.000000039 15 6 -0.000000379 0.000000083 -0.000000004 16 6 0.000000042 -0.000000444 -0.000000020 17 6 -0.000000340 -0.000000917 0.000000100 18 6 -0.000001333 -0.000000946 0.000000126 19 6 -0.000001552 -0.000000026 0.000000110 20 6 -0.000001033 0.000000347 0.000000190 21 6 -0.000000026 0.000000585 -0.000000026 22 6 0.000000409 0.000000107 -0.000000022 23 6 0.000001153 -0.000000751 -0.000000116 24 6 0.000000538 -0.000000567 -0.000000045 25 6 0.000000170 -0.000000892 0.000000021 26 6 0.000000674 -0.000001245 -0.000000016 27 6 0.000000388 -0.000001561 -0.000000031 28 6 -0.000000404 -0.000001448 0.000000014 29 6 -0.000000909 -0.000001065 0.000000043 30 6 -0.000000620 -0.000000755 0.000000052 31 6 -0.000000757 -0.000001673 0.000000175 32 1 0.000001033 0.000001447 -0.000000084 33 1 -0.000000733 0.000002368 0.000000058 34 1 0.000000597 -0.000000590 -0.000000043 35 1 -0.000001615 -0.000001349 0.000000148 36 1 -0.000000409 0.000000892 0.000000019 37 1 0.000001644 -0.000001064 -0.000000136 38 1 0.000001290 -0.000001284 -0.000000087 39 1 0.000000756 -0.000001787 -0.000000026 40 1 -0.000001524 -0.000001016 0.000000130 41 1 -0.000000976 -0.000000530 0.000000075 42 1 -0.000000298 0.000001897 0.000000015 43 1 0.000000674 0.000002022 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000061 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 124 149 DE= -1.82D-11 DEPred=-2.57D-12 R= 7.09D+00 Trust test= 7.09D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00369 0.00491 0.00848 0.01019 0.01105 Eigenvalues --- 0.01292 0.01523 0.01615 0.01645 0.01820 Eigenvalues --- 0.01875 0.01944 0.02030 0.02071 0.02103 Eigenvalues --- 0.02124 0.02153 0.02166 0.02195 0.02211 Eigenvalues --- 0.02213 0.02240 0.02247 0.02348 0.02427 Eigenvalues --- 0.02465 0.02560 0.02621 0.02686 0.02735 Eigenvalues --- 0.03283 0.03587 0.04745 0.05300 0.05600 Eigenvalues --- 0.05773 0.06142 0.06262 0.07076 0.07565 Eigenvalues --- 0.07970 0.08344 0.09133 0.10228 0.12604 Eigenvalues --- 0.13197 0.14818 0.15724 0.15871 0.15969 Eigenvalues --- 0.16000 0.16005 0.16015 0.16048 0.16096 Eigenvalues --- 0.16688 0.17827 0.18342 0.19924 0.21201 Eigenvalues --- 0.21976 0.22502 0.22868 0.23051 0.23883 Eigenvalues --- 0.24231 0.24341 0.24558 0.24976 0.25015 Eigenvalues --- 0.25267 0.25390 0.26004 0.27104 0.27746 Eigenvalues --- 0.28788 0.29920 0.30768 0.31192 0.32409 Eigenvalues --- 0.32755 0.33208 0.34401 0.34811 0.35023 Eigenvalues --- 0.35068 0.35229 0.35266 0.35361 0.35425 Eigenvalues --- 0.35453 0.35506 0.35620 0.35784 0.35803 Eigenvalues --- 0.35989 0.36071 0.36696 0.40595 0.41360 Eigenvalues --- 0.42470 0.42552 0.43189 0.45858 0.46589 Eigenvalues --- 0.46726 0.47842 0.48434 0.48576 0.49958 Eigenvalues --- 0.50619 0.51257 0.51962 0.52519 0.53726 Eigenvalues --- 0.54842 0.56905 0.57661 0.58229 0.61340 Eigenvalues --- 0.64752 0.67277 1.28532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-8.65349766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.69493897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55986 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 0.00000 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2.10259 A63 2.07306 -0.00000 0.00000 0.00000 0.00000 2.07306 A64 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00001 -0.00001 3.13209 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 0.00000 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-0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.589337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727201 5.241090 7.313611 2 9 0 -1.081356 8.017159 3.886885 3 9 0 3.942459 9.708329 4.066157 4 8 0 3.113857 5.632732 4.849603 5 1 0 3.282125 5.418397 3.910314 6 7 0 5.206252 7.486938 0.927404 7 7 0 4.349426 6.049161 2.434147 8 7 0 4.957289 7.084198 3.061992 9 7 0 2.067178 7.504672 8.473887 10 7 0 -0.540569 9.411100 15.373828 11 6 0 4.522835 6.339676 1.157286 12 6 0 5.457084 7.928635 2.149189 13 6 0 4.960862 7.154016 4.513250 14 6 0 3.562647 6.916479 5.053997 15 6 0 2.450274 8.030529 4.955647 16 6 0 1.092423 7.559627 4.617335 17 6 0 0.153117 8.435568 4.211288 18 6 0 0.395691 9.854146 4.353567 19 6 0 1.685404 10.264662 4.333165 20 6 0 2.693476 9.394610 4.472770 21 6 0 3.119541 7.537864 6.307040 22 6 0 2.338253 6.871696 7.369260 23 6 0 1.066914 5.465431 8.879548 24 6 0 1.345999 6.720202 9.346118 25 6 0 0.942462 7.281830 10.650002 26 6 0 0.409333 6.470501 11.659577 27 6 0 0.024169 7.012975 12.874877 28 6 0 0.174533 8.386487 13.099251 29 6 0 0.712678 9.206918 12.101767 30 6 0 1.092233 8.653155 10.889187 31 6 0 -0.220856 8.953112 14.357203 32 1 0 4.143364 5.700704 0.373297 33 1 0 5.982888 8.833422 2.414371 34 1 0 0.856103 6.508085 4.713481 35 1 0 -0.443172 10.491893 4.627509 36 1 0 3.765446 8.310114 6.711939 37 1 0 0.508852 4.673441 9.356968 38 1 0 0.301223 5.402494 11.506964 39 1 0 -0.386317 6.377562 13.651172 40 1 0 0.829789 10.270155 12.277739 41 1 0 1.509347 9.282312 10.112185 42 1 0 5.360754 8.120032 4.807271 43 1 0 5.603789 6.363887 4.908953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228480 0.000000 3 F 5.950592 5.303858 0.000000 4 O 2.854389 4.920582 4.232122 0.000000 5 H 3.745885 5.078787 4.343253 0.978017 0.000000 6 N 7.611259 6.969482 4.047657 4.816621 4.108391 7 N 5.598054 5.956245 4.027231 2.744898 1.927709 8 N 5.648609 6.165719 2.987355 2.949669 2.510123 9 N 2.566248 5.587172 5.272653 4.211310 5.162832 10 N 9.354083 11.583841 12.167551 11.763937 12.726618 11 C 6.850022 6.455356 4.488452 4.014747 3.157100 12 C 6.914202 6.765990 3.022610 4.249014 3.759429 13 C 4.685923 6.135613 2.785956 2.416374 2.488787 14 C 3.358816 4.913289 2.985718 1.375207 1.905505 15 C 3.723412 3.689829 2.415123 2.490184 2.933927 16 C 3.612266 2.338420 3.611568 2.802332 3.143173 17 C 4.723012 1.343215 4.000012 4.126659 4.357132 18 C 5.640484 2.402910 3.561380 5.045276 5.310728 19 C 5.841326 3.592408 2.339892 4.874624 5.120020 20 C 5.124041 4.060786 1.350449 3.804004 4.058710 21 C 2.868269 4.871797 3.226402 2.398683 3.203571 22 C 1.742228 5.013257 4.640092 2.912948 3.868756 23 C 1.714196 6.004421 7.031336 4.523099 5.440832 24 C 2.542474 6.113703 6.599128 4.952430 5.915340 25 C 3.988977 7.097626 7.631179 6.409299 7.373587 26 C 4.704854 8.064059 8.979228 7.375097 8.331322 27 C 6.080097 9.111233 10.010568 8.709551 9.670591 28 C 6.765939 9.304909 9.876301 9.180386 10.144124 29 C 6.299483 8.492253 8.674902 8.434118 9.383754 30 C 4.982983 7.359430 7.469332 7.048865 7.997747 31 C 8.196720 10.547228 11.126956 10.608472 11.571627 32 H 7.363223 6.708873 5.453315 4.593672 3.651291 33 H 7.417431 7.262102 2.767167 4.940254 4.603734 34 H 3.020722 2.591199 4.492904 2.425330 2.778143 35 H 6.284632 2.660848 4.490306 6.026046 6.335027 36 H 3.733010 5.617672 2.997749 3.325844 4.055210 37 H 2.445794 6.605378 8.070467 5.293641 6.157275 38 H 4.432119 8.173959 9.336189 7.230794 8.160583 39 H 6.776666 9.925354 11.031991 9.501243 10.452836 40 H 7.123160 8.895780 8.799684 9.049855 9.978342 41 H 4.920462 6.860518 6.531154 6.602170 7.519027 42 H 5.269986 6.508339 2.254662 3.352163 3.524778 43 H 4.697977 6.961975 3.828266 2.595741 2.698398 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173341 6.618582 6.149646 0.000000 10 N 15.666127 14.235520 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805135 15.400707 12 C 1.323167 2.200121 1.340179 7.188395 14.596597 13 C 3.609618 2.432534 1.452940 4.917623 12.381936 14 C 4.478351 2.869647 2.437466 3.778631 11.382374 15 C 4.910972 3.727004 3.281249 3.577890 10.926555 16 C 5.526704 4.201890 4.193126 3.978211 11.036157 17 C 6.100653 5.144140 5.121245 4.764446 11.226538 18 C 6.362685 5.813269 5.490805 5.029009 11.068832 19 C 5.631281 5.336077 4.736714 4.990880 11.295122 20 C 4.745827 4.253255 3.528901 4.469122 11.370681 21 C 5.770393 4.327603 3.756789 2.409107 9.955504 22 C 7.078238 5.392283 5.045499 1.301669 8.877460 23 C 9.190060 7.256640 7.183271 2.307292 7.767109 24 C 9.293233 7.566123 7.257007 1.377055 6.865374 25 C 10.618422 8.979262 8.586954 2.459699 5.389593 26 C 11.799284 10.040439 9.745717 3.737189 4.831676 27 C 13.031529 11.342205 10.983326 4.876921 3.509229 28 C 13.201562 11.689194 11.194520 5.074810 2.595169 29 C 12.166221 10.800936 10.209808 4.230109 3.509801 30 C 10.840772 9.427502 8.869345 2.846613 4.832445 31 C 14.558937 13.095024 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554789 16.146895 33 H 2.151106 3.228111 2.128627 7.335946 14.520218 34 H 5.849473 4.196341 4.458593 4.074376 11.136480 35 H 7.391652 6.893308 6.574816 5.479048 10.800971 36 H 6.017839 4.873647 4.030567 2.576299 9.735618 37 H 10.051810 8.035425 8.076327 3.350237 7.729768 38 H 11.846152 9.956010 9.789006 4.091126 5.632954 39 H 13.942805 12.180178 11.882095 5.839032 3.491947 40 H 12.479176 11.273905 10.588511 4.862953 3.493083 41 H 10.062339 8.801793 8.150167 2.480967 5.648330 42 H 3.934215 3.308021 2.069235 4.966930 12.171467 43 H 4.155961 2.792336 2.085204 5.149541 12.512085 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612653 1.517840 0.000000 15 C 4.645648 4.114304 2.695745 1.577388 0.000000 16 C 5.022743 5.027741 3.891037 2.589656 1.476470 17 C 5.728362 5.713257 4.984774 3.826576 2.448481 18 C 6.292935 5.846757 5.306315 4.376082 2.812364 19 C 5.791609 4.944931 4.520749 3.905633 2.442102 20 C 4.865348 3.896876 3.187936 2.689687 1.467322 21 C 5.470362 4.785868 2.599132 1.467167 1.586474 22 C 6.606366 6.171983 3.887747 2.619463 2.679733 23 C 8.505353 8.404684 6.089229 4.792605 4.887782 24 C 8.791705 8.375985 6.050789 4.834704 4.713026 25 C 10.189131 9.646968 7.336457 6.189840 5.937990 26 C 11.279900 10.865240 8.500212 7.333210 7.179262 27 C 12.569538 12.058001 9.711212 8.584655 8.344795 28 C 12.872751 12.166299 9.906935 8.852477 8.463095 29 C 11.938176 11.099424 8.935719 7.939741 7.447829 30 C 10.575024 9.796144 7.606990 6.570269 6.118728 31 C 14.267812 13.502746 11.269000 10.247556 9.817094 32 H 1.080241 3.137409 4.463141 4.870759 5.412262 33 H 3.151316 1.079551 2.875801 4.062002 4.425165 34 H 5.110755 5.455510 4.160092 2.758282 2.217626 35 H 7.344698 6.893866 6.352800 5.386285 3.812876 36 H 5.942259 4.881173 2.756776 2.175343 2.211878 37 H 9.280258 9.329168 7.031021 5.733449 5.866071 38 H 11.216781 10.978719 8.584411 7.387139 7.378668 39 H 13.423800 12.994106 10.615876 9.476084 9.294660 40 H 12.359278 11.379020 9.330776 8.420101 7.826553 41 H 9.895981 8.990349 6.913080 5.949661 5.389080 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904363 3.175887 1.092814 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741353 4.074380 3.659011 2.644538 22 C 3.098134 4.146481 4.665079 4.599599 3.857581 23 C 4.748976 5.607976 6.340021 6.639635 6.124039 24 C 4.809400 5.543639 5.970783 6.148829 5.719937 25 C 6.040922 6.588719 6.823552 7.025076 6.759296 26 C 7.158630 7.707409 8.051523 8.348673 8.088134 27 C 8.344280 8.780557 8.990162 9.289458 9.131965 28 C 8.571413 8.888124 8.870734 9.091455 9.043095 29 C 7.672972 7.947814 7.781645 7.900392 7.884186 30 C 6.366470 6.747120 6.681459 6.777186 6.654634 31 C 9.926305 10.165987 10.063038 10.287630 10.314566 32 H 5.547585 6.175090 6.865762 6.523177 5.705506 33 H 5.512917 6.113381 6.001594 4.919206 3.920736 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160812 3.326640 36 H 3.477880 4.395215 4.393314 3.715562 2.709083 37 H 5.579852 6.384213 7.203231 7.608195 7.135644 38 H 7.262659 7.902428 8.425985 8.776106 8.434439 39 H 9.230069 9.676662 9.957090 10.306641 10.140551 40 H 8.130052 8.300074 7.946950 7.990518 8.072017 41 H 5.773634 6.113666 5.893124 5.864562 5.763486 42 H 4.309151 5.251118 5.278717 4.281637 2.975032 43 H 4.676244 5.872685 6.294017 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093779 4.721071 3.028389 2.508343 1.400615 27 C 7.279651 5.973840 4.409633 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270228 2.794424 29 C 6.492888 5.521990 4.950445 3.765428 2.422063 30 C 5.133218 4.137155 3.768405 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295449 7.319368 9.048548 9.453897 10.879173 33 H 5.003009 6.456211 8.792536 8.603230 9.779517 34 H 2.953477 3.063029 4.299731 4.663295 5.987355 35 H 4.923417 5.325350 6.754667 6.300163 6.963829 36 H 1.085130 2.130258 4.480271 3.914134 4.953277 37 H 4.931803 3.482818 1.080098 2.211372 2.943408 38 H 6.288238 4.840315 2.737437 2.738096 2.162747 39 H 8.220317 6.865120 5.070725 4.653150 3.404464 40 H 6.953965 6.157772 5.889763 4.632822 3.404749 41 H 4.484969 3.744568 4.035309 2.679169 2.147681 42 H 2.758852 4.154232 6.485940 6.219238 7.373018 43 H 3.082914 4.120037 6.095580 6.159885 7.451861 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912838 13.227976 13.598345 12.712992 11.340650 33 H 11.050871 12.175490 12.169774 11.034503 9.786395 34 H 6.960550 8.219210 8.620561 7.867086 6.541898 35 H 8.145449 8.963279 8.751269 7.671485 6.704256 36 H 6.255142 7.325403 7.327909 6.258905 4.971233 37 H 2.922557 4.252532 5.282345 5.303573 4.304202 38 H 1.084259 2.131102 3.384619 3.872561 3.402079 39 H 2.146660 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613456 9.736066 9.783907 8.717546 7.449444 43 H 8.518490 9.747278 10.032384 9.151086 7.833141 31 32 33 34 35 31 C 0.000000 32 H 15.005806 0.000000 33 H 13.458529 4.166984 0.000000 34 H 10.006965 5.504104 6.080874 0.000000 35 H 9.853132 7.879730 6.995910 4.191209 0.000000 36 H 8.646046 6.865146 4.864153 3.963007 5.178560 37 H 6.621964 9.745322 9.770884 5.004845 7.558341 38 H 4.582937 11.781746 11.257346 6.905189 8.589704 39 H 2.675690 14.045573 13.147765 9.024575 9.917533 40 H 2.676309 13.174803 11.220725 8.448187 7.758584 41 H 4.595884 10.705695 8.914618 6.104839 5.946183 42 H 11.092772 5.195701 2.573314 4.785296 6.272448 43 H 11.397368 4.810907 3.530617 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591462 2.279718 0.000000 39 H 8.314136 4.705906 2.453792 0.000000 40 H 6.590749 6.321165 4.956572 4.303199 0.000000 41 H 4.194857 4.776299 4.296273 4.955355 2.475330 42 H 2.491766 7.491308 8.824385 10.690165 8.997809 43 H 3.227703 6.971430 8.519111 10.597545 9.609840 41 42 43 41 H 0.000000 42 H 6.657803 0.000000 43 H 7.235695 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258673 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8794829304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8453347467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3268 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1933 34. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001376 -0.000000385 -0.000000061 2 9 -0.000000204 -0.000001639 0.000000084 3 9 -0.000001358 0.000001112 0.000000172 4 8 0.000001121 0.000000549 -0.000000090 5 1 0.000001142 0.000000869 -0.000000022 6 7 -0.000000142 0.000002281 -0.000000325 7 7 0.000000926 0.000001683 0.000000015 8 7 0.000000122 0.000001694 -0.000000220 9 7 0.000000106 -0.000000056 0.000000293 10 7 -0.000001016 -0.000001859 0.000000273 11 6 0.000000760 0.000001480 0.000000063 12 6 -0.000000001 0.000001785 0.000000240 13 6 0.000000270 0.000001758 -0.000000163 14 6 0.000000478 0.000000668 -0.000000075 15 6 -0.000000009 0.000000445 0.000000107 16 6 -0.000000068 -0.000000479 -0.000000040 17 6 -0.000000636 -0.000001090 0.000000003 18 6 -0.000001256 -0.000000661 0.000000089 19 6 -0.000001299 -0.000000269 0.000000274 20 6 -0.000001050 0.000000451 -0.000000138 21 6 -0.000000128 0.000000699 -0.000000218 22 6 0.000000366 -0.000000051 -0.000000055 23 6 0.000001136 -0.000000607 -0.000000127 24 6 0.000000530 -0.000000684 -0.000000041 25 6 0.000000251 -0.000000865 -0.000000071 26 6 0.000000578 -0.000001268 -0.000000108 27 6 0.000000237 -0.000001437 0.000000045 28 6 -0.000000446 -0.000001362 0.000000171 29 6 -0.000000823 -0.000001061 0.000000191 30 6 -0.000000477 -0.000000854 0.000000093 31 6 -0.000000670 -0.000001935 -0.000000319 32 1 0.000000994 0.000001465 -0.000000109 33 1 -0.000000701 0.000002352 0.000000057 34 1 0.000000595 -0.000000692 -0.000000047 35 1 -0.000001688 -0.000001359 0.000000185 36 1 -0.000000445 0.000000920 0.000000081 37 1 0.000001636 -0.000001001 -0.000000206 38 1 0.000001157 -0.000001238 -0.000000130 39 1 0.000000636 -0.000001762 -0.000000128 40 1 -0.000001414 -0.000001063 0.000000144 41 1 -0.000000879 -0.000000541 0.000000142 42 1 -0.000000342 0.000001908 0.000000036 43 1 0.000000637 0.000002102 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000599 RMS 0.000000121 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 124 150 DE= 4.68D-11 DEPred=-1.59D-11 R=-2.95D+00 Trust test=-2.95D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00372 0.00505 0.00845 0.01051 0.01109 Eigenvalues --- 0.01294 0.01522 0.01611 0.01671 0.01820 Eigenvalues --- 0.01874 0.01949 0.02038 0.02071 0.02103 Eigenvalues --- 0.02126 0.02154 0.02167 0.02198 0.02213 Eigenvalues --- 0.02216 0.02244 0.02250 0.02334 0.02439 Eigenvalues --- 0.02470 0.02560 0.02613 0.02689 0.02761 Eigenvalues --- 0.03426 0.03578 0.05124 0.05301 0.05734 Eigenvalues --- 0.05816 0.06123 0.06368 0.07234 0.07378 Eigenvalues --- 0.07756 0.08353 0.09136 0.10225 0.12592 Eigenvalues --- 0.13182 0.14802 0.15722 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16015 0.16047 0.16094 Eigenvalues --- 0.16682 0.17829 0.18371 0.19867 0.21251 Eigenvalues --- 0.21977 0.22503 0.22867 0.23055 0.23884 Eigenvalues --- 0.24216 0.24337 0.24559 0.24976 0.25013 Eigenvalues --- 0.25264 0.25367 0.26004 0.27105 0.27743 Eigenvalues --- 0.28760 0.29933 0.30771 0.31194 0.32427 Eigenvalues --- 0.32650 0.33213 0.34406 0.34808 0.35018 Eigenvalues --- 0.35065 0.35234 0.35253 0.35359 0.35424 Eigenvalues --- 0.35451 0.35505 0.35619 0.35784 0.35790 Eigenvalues --- 0.35988 0.36069 0.36667 0.40552 0.41390 Eigenvalues --- 0.42477 0.42557 0.43260 0.45860 0.46588 Eigenvalues --- 0.46719 0.47835 0.48415 0.48563 0.49957 Eigenvalues --- 0.50612 0.51230 0.51926 0.52520 0.53583 Eigenvalues --- 0.54843 0.56921 0.57371 0.58183 0.61332 Eigenvalues --- 0.64779 0.67158 1.28557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.14089892D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.71936703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55986 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 0.00000 0.00000 2.11320 A26 2.02370 -0.00000 0.00000 0.00000 0.00000 2.02370 A27 2.16543 0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95360 -0.00000 0.00000 -0.00000 -0.00000 1.95360 A29 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09783 0.00000 0.00000 -0.00000 -0.00000 2.09783 A32 2.08339 -0.00000 0.00000 -0.00000 -0.00000 2.08339 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10727 0.00000 0.00000 0.00000 0.00000 2.10727 A35 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08432 -0.00000 0.00000 0.00000 0.00000 2.08432 A37 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A38 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A39 2.16546 0.00000 0.00000 0.00000 0.00000 2.16546 A40 2.11614 0.00000 0.00000 0.00000 0.00000 2.11614 A41 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 A42 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A43 2.11020 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10259 A63 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00001 0.00001 3.13209 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 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0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 -0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 -0.00000 0.00000 0.00000 0.00000 2.28089 D62 -0.05630 -0.00000 0.00000 0.00000 0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 -0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 0.00000 0.00000 -0.00000 -0.00000 2.79425 D74 -0.24736 -0.00000 0.00000 -0.00001 -0.00001 -0.24736 D75 -0.05143 -0.00000 0.00000 -0.00001 -0.00001 -0.05144 D76 3.07330 0.00000 0.00000 -0.00000 -0.00000 3.07330 D77 1.28510 -0.00000 0.00000 -0.00001 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0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.731496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727211 5.241090 7.313613 2 9 0 -1.081360 8.017133 3.886899 3 9 0 3.942445 9.708329 4.066143 4 8 0 3.113873 5.632730 4.849609 5 1 0 3.282132 5.418397 3.910319 6 7 0 5.206248 7.486944 0.927400 7 7 0 4.349417 6.049174 2.434147 8 7 0 4.957289 7.084207 3.061989 9 7 0 2.067189 7.504671 8.473891 10 7 0 -0.540582 9.411108 15.373820 11 6 0 4.522823 6.339687 1.157285 12 6 0 5.457088 7.928640 2.149184 13 6 0 4.960866 7.154027 4.513247 14 6 0 3.562654 6.916480 5.053998 15 6 0 2.450275 8.030523 4.955647 16 6 0 1.092425 7.559613 4.617339 17 6 0 0.153112 8.435549 4.211296 18 6 0 0.395679 9.854128 4.353573 19 6 0 1.685390 10.264650 4.333166 20 6 0 2.693467 9.394603 4.472764 21 6 0 3.119545 7.537867 6.307040 22 6 0 2.338264 6.871696 7.369263 23 6 0 1.066923 5.465430 8.879550 24 6 0 1.346008 6.720202 9.346121 25 6 0 0.942469 7.281830 10.650003 26 6 0 0.409297 6.470510 11.659563 27 6 0 0.024129 7.012985 12.874860 28 6 0 0.174529 8.386491 13.099248 29 6 0 0.712717 9.206914 12.101780 30 6 0 1.092276 8.653148 10.889203 31 6 0 -0.220865 8.953117 14.357197 32 1 0 4.143345 5.700717 0.373297 33 1 0 5.982900 8.833422 2.414365 34 1 0 0.856111 6.508069 4.713486 35 1 0 -0.443187 10.491871 4.627521 36 1 0 3.765445 8.310122 6.711937 37 1 0 0.508861 4.673440 9.356968 38 1 0 0.301154 5.402507 11.506939 39 1 0 -0.386392 6.377578 13.651142 40 1 0 0.829857 10.270146 12.277762 41 1 0 1.509421 9.282300 10.112212 42 1 0 5.360751 8.120047 4.807265 43 1 0 5.603801 6.363904 4.908950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950592 5.303856 0.000000 4 O 2.854387 4.920587 4.232122 0.000000 5 H 3.745881 5.078784 4.343248 0.978016 0.000000 6 N 7.611260 6.969487 4.047648 4.816624 4.108396 7 N 5.598049 5.956231 4.027213 2.744896 1.927708 8 N 5.648609 6.165720 2.987348 2.949670 2.510126 9 N 2.566248 5.587171 5.272659 4.211310 5.162830 10 N 9.354083 11.583824 12.167557 11.763936 12.726615 11 C 6.850018 6.455346 4.488434 4.014747 3.157101 12 C 6.914205 6.766002 3.022609 4.249018 3.759434 13 C 4.685926 6.135614 2.785954 2.416375 2.488791 14 C 3.358816 4.913291 2.985719 1.375207 1.905504 15 C 3.723407 3.689830 2.415124 2.490185 2.933922 16 C 3.612257 2.338420 3.611567 2.802335 3.143167 17 C 4.723000 1.343215 4.000010 4.126663 4.357127 18 C 5.640473 2.402911 3.561379 5.045278 5.310724 19 C 5.841316 3.592407 2.339892 4.874625 5.120015 20 C 5.124036 4.060786 1.350448 3.804004 4.058705 21 C 2.868269 4.871795 3.226405 2.398683 3.203569 22 C 1.742228 5.013254 4.640096 2.912947 3.868754 23 C 1.714196 6.004405 7.031337 4.523098 5.440829 24 C 2.542474 6.113694 6.599133 4.952429 5.915337 25 C 3.988977 7.097615 7.631184 6.409298 7.373584 26 C 4.704853 8.064019 8.979233 7.375098 8.331320 27 C 6.080096 9.111195 10.010574 8.709551 9.670589 28 C 6.765939 9.304895 9.876307 9.180385 10.144121 29 C 6.299484 8.492265 8.674908 8.434116 9.383751 30 C 4.982984 7.359448 7.469338 7.048863 7.997743 31 C 8.196720 10.547211 11.126962 10.608471 11.571624 32 H 7.363216 6.708854 5.453294 4.593670 3.651289 33 H 7.417437 7.262124 2.767180 4.940259 4.603740 34 H 3.020714 2.591199 4.492903 2.425333 2.778137 35 H 6.284618 2.660848 4.490306 6.026048 6.335023 36 H 3.733011 5.617669 2.997756 3.325844 4.055210 37 H 2.445793 6.605357 8.070467 5.293638 6.157270 38 H 4.432119 8.173900 9.336195 7.230797 8.160583 39 H 6.776665 9.925300 11.031996 9.501244 10.452833 40 H 7.123161 8.895808 8.799690 9.049851 9.978338 41 H 4.920464 6.860563 6.531160 6.602167 7.519024 42 H 5.269989 6.508337 2.254660 3.352163 3.524780 43 H 4.697985 6.961978 3.828264 2.595742 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618575 6.149646 0.000000 10 N 15.666126 14.235513 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400701 12 C 1.323168 2.200120 1.340179 7.188399 14.596601 13 C 3.609618 2.432535 1.452941 4.917623 12.381938 14 C 4.478353 2.869640 2.437465 3.778631 11.382374 15 C 4.910972 3.726989 3.281246 3.577892 10.926553 16 C 5.526705 4.201874 4.193125 3.978213 11.036152 17 C 6.100656 5.144124 5.121244 4.764446 11.226525 18 C 6.362688 5.813253 5.490805 5.029007 11.068816 19 C 5.631282 5.336061 4.736711 4.990878 11.295111 20 C 4.745824 4.253237 3.528896 4.469126 11.370680 21 C 5.770394 4.327596 3.756789 2.409108 9.955504 22 C 7.078239 5.392276 5.045499 1.301669 8.877460 23 C 9.190061 7.256634 7.183272 2.307292 7.767109 24 C 9.293234 7.566117 7.257007 1.377055 6.865374 25 C 10.618423 8.979255 8.586955 2.459699 5.389593 26 C 11.799288 10.040436 9.745723 3.737191 4.831676 27 C 13.031531 11.342202 10.983332 4.876923 3.509229 28 C 13.201563 11.689187 11.194521 5.074810 2.595169 29 C 12.166219 10.800927 10.209803 4.230106 3.509801 30 C 10.840771 9.427492 8.869339 2.846609 4.832445 31 C 14.558937 13.095017 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146884 33 H 2.151106 3.228110 2.128626 7.335954 14.520228 34 H 5.849473 4.196327 4.458591 4.074380 11.136476 35 H 7.391657 6.893293 6.574815 5.479043 10.800948 36 H 6.017840 4.873643 4.030568 2.576297 9.735618 37 H 10.051809 8.035419 8.076327 3.350236 7.729770 38 H 11.846158 9.956011 9.789018 4.091131 5.632954 39 H 13.942809 12.180177 11.882104 5.839035 3.491947 40 H 12.479172 11.273893 10.588502 4.862949 3.493082 41 H 10.062335 8.801781 8.150156 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966929 12.171469 43 H 4.155961 2.792344 2.085205 5.149542 12.512090 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054503 3.612657 1.517839 0.000000 15 C 4.645637 4.114309 2.695743 1.577388 0.000000 16 C 5.022731 5.027748 3.891037 2.589657 1.476471 17 C 5.728351 5.713267 4.984774 3.826578 2.448481 18 C 6.292923 5.846768 5.306314 4.376083 2.812364 19 C 5.791596 4.944940 4.520746 3.905632 2.442101 20 C 4.865333 3.896880 3.187934 2.689687 1.467322 21 C 5.470357 4.785872 2.599132 1.467167 1.586473 22 C 6.606361 6.171987 3.887748 2.619464 2.679733 23 C 8.505348 8.404687 6.089232 4.792605 4.887778 24 C 8.791700 8.375989 6.050791 4.834704 4.713025 25 C 10.189126 9.646972 7.336459 6.189840 5.937989 26 C 11.279896 10.865249 8.500224 7.333214 7.179256 27 C 12.569533 12.058010 9.711223 8.584658 8.344789 28 C 12.872745 12.166304 9.906937 8.852478 8.463094 29 C 11.938169 11.099423 8.935712 7.939739 7.447833 30 C 10.575017 9.796143 7.606981 6.570266 6.118734 31 C 14.267806 13.502751 11.269002 10.247556 9.817092 32 H 1.080241 3.137408 4.463141 4.870754 5.412247 33 H 3.151316 1.079551 2.875800 4.062009 4.425178 34 H 5.110744 5.455516 4.160093 2.758283 2.217626 35 H 7.344687 6.893877 6.352798 5.386285 3.812875 36 H 5.942256 4.881178 2.756778 2.175344 2.211878 37 H 9.280252 9.329171 7.031024 5.733449 5.866065 38 H 11.216779 10.978733 8.584432 7.387147 7.378659 39 H 13.423796 12.994117 10.615892 9.476089 9.294651 40 H 12.359269 11.379016 9.330763 8.420096 7.826559 41 H 9.895973 8.990343 6.913062 5.949655 5.389091 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904368 3.175882 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741351 4.074377 3.659007 2.644538 22 C 3.098134 4.146478 4.665075 4.599595 3.857582 23 C 4.748968 5.607963 6.340008 6.639625 6.124035 24 C 4.809397 5.543631 5.970775 6.148822 5.719937 25 C 6.040918 6.588710 6.823542 7.025068 6.759296 26 C 7.158612 7.707379 8.051493 8.348653 8.088129 27 C 8.344263 8.780528 8.990132 9.289438 9.131960 28 C 8.571409 8.888113 8.870721 9.091445 9.043095 29 C 7.672981 7.947824 7.781652 7.900396 7.884192 30 C 6.366482 6.747134 6.681471 6.777193 6.654641 31 C 9.926300 10.165975 10.063023 10.287620 10.314565 32 H 5.547566 6.175071 6.865743 6.523158 5.705486 33 H 5.512933 6.113402 6.001617 4.919228 3.920752 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395212 4.393309 3.715557 2.709084 37 H 5.579841 6.384197 7.203215 7.608183 7.135638 38 H 7.262631 7.902384 8.425942 8.776079 8.434430 39 H 9.230044 9.676622 9.957049 10.306614 10.140542 40 H 8.130069 8.300097 7.946971 7.990531 8.072026 41 H 5.773662 6.113704 5.893159 5.864585 5.763501 42 H 4.309149 5.251116 5.278713 4.281632 2.975028 43 H 4.676246 5.872686 6.294016 5.558893 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279655 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295442 7.319361 9.048539 9.453888 10.879164 33 H 5.003017 6.456218 8.792543 8.603238 9.779525 34 H 2.953478 3.063030 4.299724 4.663293 5.987353 35 H 4.923412 5.325344 6.754650 6.300151 6.963814 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840319 2.737432 2.738097 2.162748 39 H 8.220323 6.865122 5.070723 4.653150 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758851 4.154232 6.485942 6.219239 7.373019 43 H 3.082916 4.120040 6.095587 6.159889 7.451865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912828 13.227965 13.598334 12.712982 11.340641 33 H 11.050886 12.175504 12.169784 11.034506 9.786397 34 H 6.960534 8.219195 8.620558 7.867096 6.541912 35 H 8.145409 8.963239 8.751249 7.671491 6.704268 36 H 6.255150 7.325410 7.327909 6.258897 4.971222 37 H 2.922553 4.252529 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613469 9.736078 9.783909 8.717536 7.449432 43 H 8.518509 9.747296 10.032389 9.151077 7.833129 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458538 4.166984 0.000000 34 H 10.006962 5.504086 6.080887 0.000000 35 H 9.853111 7.879711 6.995934 4.191210 0.000000 36 H 8.646046 6.865141 4.864162 3.963008 5.178552 37 H 6.621966 9.745312 9.770890 5.004835 7.558320 38 H 4.582936 11.781737 11.257367 6.905161 8.589649 39 H 2.675690 14.045562 13.147783 9.024552 9.917479 40 H 2.676309 13.174793 11.220723 8.448206 7.758608 41 H 4.595884 10.705687 8.914614 6.104868 5.946224 42 H 11.092774 5.195700 2.573314 4.785295 6.272443 43 H 11.397373 4.810914 3.530608 4.753899 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591478 2.279706 0.000000 39 H 8.314147 4.705900 2.453791 0.000000 40 H 6.590735 6.321171 4.956572 4.303199 0.000000 41 H 4.194835 4.776307 4.296273 4.955355 2.475330 42 H 2.491767 7.491311 8.824408 10.690183 8.997792 43 H 3.227705 6.971438 8.519143 10.597571 9.609821 41 42 43 41 H 0.000000 42 H 6.657780 0.000000 43 H 7.235669 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258679 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801278147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459796169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000038 -0.000029 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1907 1849. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3131 1139. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001448 -0.000000269 -0.000000063 2 9 -0.000000196 -0.000001642 0.000000037 3 9 -0.000001210 0.000001206 0.000000069 4 8 0.000001032 0.000000658 0.000000036 5 1 0.000001218 0.000000780 -0.000000203 6 7 -0.000000139 0.000002058 0.000000081 7 7 0.000000799 0.000001427 -0.000000205 8 7 0.000000315 0.000001808 0.000000088 9 7 0.000000100 -0.000000201 -0.000000125 10 7 -0.000000977 -0.000001972 0.000000089 11 6 0.000000843 0.000001589 -0.000000142 12 6 -0.000000108 0.000002046 -0.000000170 13 6 0.000000224 0.000001657 0.000000025 14 6 0.000000281 0.000001040 0.000000043 15 6 -0.000000393 0.000000121 -0.000000148 16 6 0.000000081 -0.000000456 0.000000024 17 6 -0.000000586 -0.000000984 0.000000049 18 6 -0.000001312 -0.000000987 0.000000137 19 6 -0.000001481 -0.000000070 0.000000054 20 6 -0.000001005 0.000000487 0.000000280 21 6 0.000000122 0.000000487 0.000000148 22 6 0.000000260 0.000000193 -0.000000131 23 6 0.000001077 -0.000000699 -0.000000197 24 6 0.000000555 -0.000000575 0.000000021 25 6 0.000000173 -0.000000888 -0.000000003 26 6 0.000000650 -0.000001200 -0.000000005 27 6 0.000000365 -0.000001469 -0.000000045 28 6 -0.000000415 -0.000001445 0.000000073 29 6 -0.000000898 -0.000001144 0.000000093 30 6 -0.000000618 -0.000000767 0.000000074 31 6 -0.000000739 -0.000001700 0.000000076 32 1 0.000001032 0.000001459 -0.000000103 33 1 -0.000000717 0.000002360 0.000000038 34 1 0.000000599 -0.000000600 -0.000000053 35 1 -0.000001638 -0.000001325 0.000000166 36 1 -0.000000370 0.000000887 0.000000015 37 1 0.000001638 -0.000001081 -0.000000113 38 1 0.000001266 -0.000001310 -0.000000102 39 1 0.000000727 -0.000001780 -0.000000039 40 1 -0.000001485 -0.000001023 0.000000148 41 1 -0.000000927 -0.000000537 0.000000076 42 1 -0.000000273 0.000001861 0.000000016 43 1 0.000000683 0.000002000 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000046 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 124 151 DE= -5.37D-11 DEPred=-4.73D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00372 0.00510 0.00845 0.01068 0.01109 Eigenvalues --- 0.01293 0.01525 0.01614 0.01671 0.01820 Eigenvalues --- 0.01875 0.01948 0.02037 0.02072 0.02103 Eigenvalues --- 0.02126 0.02154 0.02167 0.02198 0.02213 Eigenvalues --- 0.02214 0.02243 0.02249 0.02341 0.02437 Eigenvalues --- 0.02469 0.02559 0.02614 0.02689 0.02761 Eigenvalues --- 0.03406 0.03589 0.05033 0.05300 0.05728 Eigenvalues --- 0.05837 0.06124 0.06342 0.07201 0.07512 Eigenvalues --- 0.07756 0.08349 0.09136 0.10228 0.12587 Eigenvalues --- 0.13186 0.14813 0.15718 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16014 0.16048 0.16095 Eigenvalues --- 0.16703 0.17832 0.18361 0.19866 0.21233 Eigenvalues --- 0.21976 0.22503 0.22866 0.23056 0.23884 Eigenvalues --- 0.24213 0.24335 0.24559 0.24977 0.25014 Eigenvalues --- 0.25277 0.25383 0.26005 0.27113 0.27740 Eigenvalues --- 0.28785 0.29930 0.30778 0.31215 0.32426 Eigenvalues --- 0.32663 0.33206 0.34404 0.34808 0.35016 Eigenvalues --- 0.35070 0.35232 0.35257 0.35360 0.35424 Eigenvalues --- 0.35453 0.35506 0.35620 0.35786 0.35797 Eigenvalues --- 0.35988 0.36071 0.36665 0.40578 0.41523 Eigenvalues --- 0.42486 0.42557 0.43202 0.45860 0.46586 Eigenvalues --- 0.46709 0.47842 0.48421 0.48573 0.49959 Eigenvalues --- 0.50612 0.51220 0.51962 0.52520 0.53724 Eigenvalues --- 0.54851 0.56929 0.57516 0.58186 0.61338 Eigenvalues --- 0.64762 0.67272 1.28551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.46090666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.71830928D-03 Quartic linear search produced a step of -0.09416. Iteration 1 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 -0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 -0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 -0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27722 A8 1.94934 0.00000 -0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 -0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 -0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 -0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 -0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90539 -0.00000 -0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 0.00000 1.96268 A19 1.87528 -0.00000 -0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 -0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 -0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.05143 D76 3.07330 -0.00000 0.00000 -0.00000 -0.00000 3.07330 D77 1.28509 0.00000 0.00000 0.00000 0.00000 1.28509 D78 -1.87336 -0.00000 0.00000 -0.00000 -0.00000 -1.87336 D79 -2.66927 0.00000 0.00000 0.00000 0.00000 -2.66927 D80 0.45547 -0.00000 0.00000 -0.00000 -0.00000 0.45546 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95251 0.00000 0.00000 -0.00000 0.00000 -2.95251 D86 0.18969 0.00000 0.00000 -0.00000 0.00000 0.18969 D87 0.19963 0.00000 0.00000 -0.00000 0.00000 0.19964 D88 -2.94135 0.00000 0.00000 -0.00000 0.00000 -2.94135 D89 -3.13200 -0.00000 -0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 -0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.550781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727208 5.241090 7.313613 2 9 0 -1.081361 8.017134 3.886895 3 9 0 3.942444 9.708330 4.066144 4 8 0 3.113870 5.632730 4.849608 5 1 0 3.282130 5.418398 3.910318 6 7 0 5.206253 7.486944 0.927402 7 7 0 4.349419 6.049174 2.434147 8 7 0 4.957290 7.084206 3.061990 9 7 0 2.067185 7.504672 8.473890 10 7 0 -0.540577 9.411107 15.373822 11 6 0 4.522828 6.339687 1.157284 12 6 0 5.457091 7.928639 2.149186 13 6 0 4.960865 7.154026 4.513248 14 6 0 3.562652 6.916480 5.053998 15 6 0 2.450273 8.030523 4.955646 16 6 0 1.092424 7.559613 4.617336 17 6 0 0.153111 8.435550 4.211293 18 6 0 0.395678 9.854128 4.353572 19 6 0 1.685389 10.264651 4.333165 20 6 0 2.693465 9.394604 4.472765 21 6 0 3.119543 7.537867 6.307039 22 6 0 2.338260 6.871696 7.369262 23 6 0 1.066920 5.465431 8.879549 24 6 0 1.346005 6.720202 9.346120 25 6 0 0.942467 7.281830 10.650003 26 6 0 0.409300 6.470509 11.659564 27 6 0 0.024134 7.012985 12.874863 28 6 0 0.174532 8.386491 13.099249 29 6 0 0.712716 9.206914 12.101780 30 6 0 1.092273 8.653149 10.889202 31 6 0 -0.220860 8.953117 14.357199 32 1 0 4.143352 5.700718 0.373296 33 1 0 5.982903 8.833422 2.414368 34 1 0 0.856110 6.508069 4.713482 35 1 0 -0.443188 10.491871 4.627519 36 1 0 3.765443 8.310122 6.711937 37 1 0 0.508858 4.673440 9.356968 38 1 0 0.301159 5.402506 11.506942 39 1 0 -0.386383 6.377577 13.651146 40 1 0 0.829854 10.270147 12.277761 41 1 0 1.509416 9.282301 10.112210 42 1 0 5.360751 8.120045 4.807267 43 1 0 5.603798 6.363901 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228468 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854388 4.920585 4.232123 0.000000 5 H 3.745882 5.078782 4.343249 0.978016 0.000000 6 N 7.611262 6.969490 4.047650 4.816626 4.108397 7 N 5.598051 5.956233 4.027216 2.744897 1.927710 8 N 5.648610 6.165721 2.987350 2.949671 2.510127 9 N 2.566248 5.587171 5.272658 4.211310 5.162830 10 N 9.354083 11.583830 12.167555 11.763936 12.726616 11 C 6.850021 6.455350 4.488437 4.014749 3.157103 12 C 6.914206 6.766004 3.022612 4.249019 3.759435 13 C 4.685926 6.135614 2.785956 2.416375 2.488791 14 C 3.358816 4.913291 2.985719 1.375207 1.905504 15 C 3.723408 3.689830 2.415124 2.490184 2.933921 16 C 3.612258 2.338420 3.611567 2.802334 3.143165 17 C 4.723001 1.343215 4.000010 4.126662 4.357126 18 C 5.640473 2.402911 3.561379 5.045277 5.310723 19 C 5.841317 3.592408 2.339892 4.874624 5.120015 20 C 5.124037 4.060786 1.350449 3.804004 4.058705 21 C 2.868269 4.871795 3.226405 2.398683 3.203569 22 C 1.742228 5.013254 4.640095 2.912947 3.868754 23 C 1.714196 6.004407 7.031337 4.523098 5.440830 24 C 2.542474 6.113696 6.599132 4.952430 5.915337 25 C 3.988977 7.097618 7.631183 6.409298 7.373585 26 C 4.704854 8.064026 8.979232 7.375098 8.331321 27 C 6.080097 9.111202 10.010573 8.709551 9.670590 28 C 6.765940 9.304900 9.876305 9.180386 10.144121 29 C 6.299484 8.492268 8.674906 8.434116 9.383751 30 C 4.982984 7.359450 7.469337 7.048863 7.997744 31 C 8.196720 10.547217 11.126960 10.608472 11.571625 32 H 7.363220 6.708858 5.453297 4.593672 3.651292 33 H 7.417437 7.262126 2.767183 4.940260 4.603740 34 H 3.020717 2.591199 4.492903 2.425331 2.778134 35 H 6.284618 2.660848 4.490306 6.026046 6.335021 36 H 3.733011 5.617670 2.997755 3.325844 4.055210 37 H 2.445793 6.605361 8.070467 5.293639 6.157272 38 H 4.432119 8.173907 9.336195 7.230797 8.160584 39 H 6.776666 9.925308 11.031995 9.501244 10.452834 40 H 7.123161 8.895811 8.799688 9.049852 9.978338 41 H 4.920464 6.860562 6.531159 6.602167 7.519024 42 H 5.269989 6.508339 2.254663 3.352163 3.524780 43 H 4.697984 6.961978 3.828267 2.595742 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173343 6.618577 6.149646 0.000000 10 N 15.666127 14.235514 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400703 12 C 1.323167 2.200120 1.340179 7.188399 14.596600 13 C 3.609618 2.432535 1.452941 4.917623 12.381937 14 C 4.478353 2.869642 2.437466 3.778631 11.382374 15 C 4.910973 3.726990 3.281246 3.577893 10.926555 16 C 5.526707 4.201875 4.193125 3.978214 11.036156 17 C 6.100659 5.144126 5.121246 4.764446 11.226530 18 C 6.362691 5.813255 5.490806 5.029006 11.068819 19 C 5.631285 5.336064 4.736713 4.990877 11.295112 20 C 4.745826 4.253240 3.528898 4.469124 11.370680 21 C 5.770395 4.327597 3.756789 2.409107 9.955504 22 C 7.078240 5.392278 5.045500 1.301669 8.877460 23 C 9.190063 7.256636 7.183273 2.307292 7.767110 24 C 9.293236 7.566119 7.257008 1.377055 6.865374 25 C 10.618424 8.979257 8.586955 2.459699 5.389593 26 C 11.799289 10.040438 9.745723 3.737191 4.831676 27 C 13.031532 11.342203 10.983331 4.876923 3.509229 28 C 13.201563 11.689189 11.194520 5.074810 2.595169 29 C 12.166219 10.800928 10.209803 4.230107 3.509801 30 C 10.840771 9.427494 8.869339 2.846610 4.832445 31 C 14.558938 13.095018 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146887 33 H 2.151106 3.228110 2.128626 7.335954 14.520226 34 H 5.849474 4.196327 4.458591 4.074382 11.136481 35 H 7.391660 6.893295 6.574817 5.479042 10.800953 36 H 6.017840 4.873644 4.030568 2.576297 9.735617 37 H 10.051812 8.035422 8.076329 3.350236 7.729770 38 H 11.846159 9.956013 9.789018 4.091131 5.632954 39 H 13.942810 12.180178 11.882104 5.839035 3.491947 40 H 12.479172 11.273894 10.588502 4.862950 3.493082 41 H 10.062336 8.801783 8.150156 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171467 43 H 4.155960 2.792343 2.085205 5.149541 12.512088 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612657 1.517840 0.000000 15 C 4.645639 4.114310 2.695744 1.577388 0.000000 16 C 5.022733 5.027750 3.891037 2.589657 1.476471 17 C 5.728354 5.713270 4.984775 3.826577 2.448481 18 C 6.292927 5.846771 5.306315 4.376082 2.812364 19 C 5.791600 4.944943 4.520748 3.905632 2.442101 20 C 4.865337 3.896883 3.187935 2.689687 1.467322 21 C 5.470358 4.785873 2.599132 1.467167 1.586473 22 C 6.606363 6.171987 3.887748 2.619464 2.679733 23 C 8.505351 8.404688 6.089232 4.792606 4.887779 24 C 8.791702 8.375990 6.050791 4.834704 4.713026 25 C 10.189128 9.646972 7.336458 6.189840 5.937990 26 C 11.279899 10.865249 8.500222 7.333214 7.179258 27 C 12.569536 12.058009 9.711221 8.584658 8.344791 28 C 12.872747 12.166303 9.906936 8.852478 8.463096 29 C 11.938171 11.099423 8.935711 7.939739 7.447834 30 C 10.575019 9.796143 7.606981 6.570266 6.118735 31 C 14.267808 13.502750 11.269001 10.247556 9.817094 32 H 1.080241 3.137408 4.463141 4.870755 5.412249 33 H 3.151316 1.079551 2.875800 4.062009 4.425179 34 H 5.110746 5.455517 4.160092 2.758283 2.217626 35 H 7.344690 6.893880 6.352799 5.386284 3.812875 36 H 5.942256 4.881178 2.756778 2.175344 2.211878 37 H 9.280256 9.329172 7.031024 5.733449 5.866067 38 H 11.216782 10.978732 8.584429 7.387147 7.378661 39 H 13.423799 12.994117 10.615890 9.476089 9.294653 40 H 12.359271 11.379016 9.330762 8.420096 7.826560 41 H 9.895975 8.990344 6.913062 5.949655 5.389092 42 H 4.146584 2.666704 1.086070 2.177751 2.915632 43 H 3.904368 3.175883 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074377 3.659007 2.644538 22 C 3.098134 4.146478 4.665073 4.599594 3.857581 23 C 4.748970 5.607965 6.340008 6.639626 6.124035 24 C 4.809399 5.543633 5.970775 6.148822 5.719936 25 C 6.040921 6.588713 6.823543 7.025069 6.759296 26 C 7.158616 7.707383 8.051496 8.348655 8.088129 27 C 8.344267 8.780533 8.990136 9.289440 9.131960 28 C 8.571412 8.888117 8.870724 9.091447 9.043094 29 C 7.672984 7.947826 7.781653 7.900396 7.884191 30 C 6.366484 6.747135 6.681471 6.777192 6.654640 31 C 9.926304 10.165979 10.063026 10.287621 10.314564 32 H 5.547569 6.175075 6.865747 6.523161 5.705490 33 H 5.512934 6.113404 6.001619 4.919230 3.920755 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395213 4.393308 3.715557 2.709083 37 H 5.579844 6.384199 7.203215 7.608184 7.135639 38 H 7.262636 7.902389 8.425946 8.776081 8.434430 39 H 9.230049 9.676628 9.957053 10.306617 10.140543 40 H 8.130071 8.300098 7.946971 7.990530 8.072025 41 H 5.773662 6.113703 5.893158 5.864583 5.763499 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872687 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295444 7.319363 9.048543 9.453892 10.879167 33 H 5.003017 6.456218 8.792543 8.603238 9.779525 34 H 2.953479 3.063031 4.299727 4.663296 5.987357 35 H 4.923412 5.325342 6.754650 6.300151 6.963815 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162748 39 H 8.220322 6.865122 5.070724 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035313 2.679169 2.147681 42 H 2.758851 4.154232 6.485942 6.219238 7.373018 43 H 3.082916 4.120040 6.095586 6.159888 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912832 13.227969 13.598338 12.712985 11.340644 33 H 11.050884 12.175503 12.169782 11.034505 9.786396 34 H 6.960539 8.219201 8.620563 7.867100 6.541915 35 H 8.145413 8.963243 8.751253 7.671493 6.704268 36 H 6.255149 7.325409 7.327908 6.258896 4.971222 37 H 2.922554 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736075 9.783906 8.717535 7.449432 43 H 8.518507 9.747293 10.032387 9.151076 7.833129 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458536 4.166984 0.000000 34 H 10.006967 5.504089 6.080887 0.000000 35 H 9.853115 7.879715 6.995937 4.191210 0.000000 36 H 8.646044 6.865142 4.864161 3.963008 5.178552 37 H 6.621966 9.745317 9.770890 5.004839 7.558321 38 H 4.582936 11.781742 11.257365 6.905167 8.589653 39 H 2.675690 14.045566 13.147781 9.024558 9.917484 40 H 2.676309 13.174795 11.220722 8.448209 7.758609 41 H 4.595884 10.705690 8.914614 6.104869 5.946222 42 H 11.092772 5.195700 2.573314 4.785295 6.272446 43 H 11.397371 4.810913 3.530608 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591476 2.279707 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590734 6.321171 4.956572 4.303199 0.000000 41 H 4.194836 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824405 10.690180 8.997791 43 H 3.227705 6.971437 8.519139 10.597567 9.609821 41 42 43 41 H 0.000000 42 H 6.657780 0.000000 43 H 7.235670 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798679609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457197675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2167 429. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2232 211. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 2 cycles NFock= 2 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 0.000001355 -0.000000213 -0.000000128 2 9 -0.000000268 -0.000001654 0.000000045 3 9 -0.000001174 0.000001144 0.000000122 4 8 0.000001085 0.000000633 -0.000000092 5 1 0.000001215 0.000000765 -0.000000111 6 7 -0.000000017 0.000001969 0.000000104 7 7 0.000000812 0.000001320 -0.000000105 8 7 0.000000364 0.000001836 0.000000036 9 7 0.000000125 -0.000000148 -0.000000069 10 7 -0.000000992 -0.000001948 0.000000124 11 6 0.000000700 0.000001722 -0.000000184 12 6 -0.000000230 0.000002121 -0.000000154 13 6 0.000000178 0.000001700 0.000000045 14 6 0.000000377 0.000000931 -0.000000065 15 6 -0.000000283 0.000000285 0.000000087 16 6 -0.000000017 -0.000000453 0.000000015 17 6 -0.000000408 -0.000001043 0.000000049 18 6 -0.000001305 -0.000000796 0.000000129 19 6 -0.000001528 -0.000000176 0.000000155 20 6 -0.000001028 0.000000385 0.000000010 21 6 -0.000000013 0.000000531 -0.000000022 22 6 0.000000415 0.000000067 -0.000000023 23 6 0.000001168 -0.000000741 -0.000000113 24 6 0.000000481 -0.000000581 -0.000000011 25 6 0.000000201 -0.000000869 -0.000000018 26 6 0.000000651 -0.000001251 -0.000000022 27 6 0.000000324 -0.000001477 -0.000000024 28 6 -0.000000418 -0.000001427 0.000000068 29 6 -0.000000881 -0.000001098 0.000000120 30 6 -0.000000585 -0.000000783 0.000000064 31 6 -0.000000732 -0.000001743 0.000000012 32 1 0.000001017 0.000001451 -0.000000081 33 1 -0.000000719 0.000002348 0.000000064 34 1 0.000000599 -0.000000595 -0.000000041 35 1 -0.000001626 -0.000001340 0.000000162 36 1 -0.000000404 0.000000893 0.000000020 37 1 0.000001629 -0.000001063 -0.000000141 38 1 0.000001224 -0.000001283 -0.000000116 39 1 0.000000683 -0.000001778 -0.000000074 40 1 -0.000001458 -0.000001034 0.000000145 41 1 -0.000000908 -0.000000536 0.000000099 42 1 -0.000000283 0.000001912 0.000000004 43 1 0.000000674 0.000002018 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000039 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 124 152 DE= 2.77D-11 DEPred=-2.55D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00372 0.00506 0.00843 0.01047 0.01114 Eigenvalues --- 0.01293 0.01523 0.01609 0.01674 0.01820 Eigenvalues --- 0.01875 0.01949 0.02041 0.02072 0.02103 Eigenvalues --- 0.02126 0.02154 0.02167 0.02199 0.02213 Eigenvalues --- 0.02216 0.02242 0.02252 0.02334 0.02441 Eigenvalues --- 0.02470 0.02559 0.02613 0.02689 0.02764 Eigenvalues --- 0.03447 0.03580 0.05166 0.05301 0.05754 Eigenvalues --- 0.05897 0.06131 0.06380 0.07283 0.07369 Eigenvalues --- 0.07786 0.08354 0.09142 0.10226 0.12588 Eigenvalues --- 0.13181 0.14803 0.15717 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16014 0.16048 0.16095 Eigenvalues --- 0.16681 0.17830 0.18379 0.19842 0.21262 Eigenvalues --- 0.21976 0.22503 0.22865 0.23056 0.23884 Eigenvalues --- 0.24206 0.24329 0.24559 0.24977 0.25015 Eigenvalues --- 0.25270 0.25369 0.26005 0.27109 0.27746 Eigenvalues --- 0.28749 0.29932 0.30796 0.31195 0.32425 Eigenvalues --- 0.32596 0.33207 0.34401 0.34812 0.35016 Eigenvalues --- 0.35070 0.35233 0.35254 0.35359 0.35424 Eigenvalues --- 0.35450 0.35505 0.35620 0.35781 0.35786 Eigenvalues --- 0.35988 0.36073 0.36675 0.40552 0.41489 Eigenvalues --- 0.42490 0.42557 0.43163 0.45859 0.46584 Eigenvalues --- 0.46701 0.47846 0.48414 0.48572 0.49960 Eigenvalues --- 0.50618 0.51177 0.51943 0.52522 0.53739 Eigenvalues --- 0.54849 0.56921 0.57475 0.58186 0.61342 Eigenvalues --- 0.64749 0.67247 1.28555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.71357687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.71735048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 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0.00000 0.00000 2.10259 A63 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00000 0.00000 3.13210 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 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0.00000 -0.00000 -0.00000 1.28509 D78 -1.87336 0.00000 0.00000 0.00000 0.00000 -1.87336 D79 -2.66927 -0.00000 0.00000 -0.00000 -0.00000 -2.66927 D80 0.45546 0.00000 0.00000 0.00000 0.00000 0.45547 D81 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95251 -0.00000 0.00000 -0.00001 -0.00001 -2.95252 D86 0.18969 -0.00000 0.00000 -0.00001 -0.00001 0.18968 D87 0.19964 -0.00000 0.00000 -0.00001 -0.00001 0.19963 D88 -2.94135 -0.00000 0.00000 -0.00000 -0.00000 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.156789D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727217 5.241088 7.313615 2 9 0 -1.081359 8.017131 3.886904 3 9 0 3.942446 9.708329 4.066147 4 8 0 3.113875 5.632729 4.849610 5 1 0 3.282132 5.418397 3.910319 6 7 0 5.206239 7.486948 0.927397 7 7 0 4.349415 6.049175 2.434145 8 7 0 4.957287 7.084207 3.061987 9 7 0 2.067194 7.504670 8.473892 10 7 0 -0.540594 9.411111 15.373814 11 6 0 4.522817 6.339689 1.157282 12 6 0 5.457083 7.928642 2.149181 13 6 0 4.960868 7.154026 4.513244 14 6 0 3.562657 6.916480 5.053999 15 6 0 2.450277 8.030522 4.955649 16 6 0 1.092427 7.559612 4.617342 17 6 0 0.153113 8.435548 4.211300 18 6 0 0.395680 9.854127 4.353577 19 6 0 1.685391 10.264650 4.333168 20 6 0 2.693468 9.394603 4.472767 21 6 0 3.119550 7.537865 6.307041 22 6 0 2.338269 6.871694 7.369265 23 6 0 1.066928 5.465429 8.879551 24 6 0 1.346012 6.720201 9.346122 25 6 0 0.942471 7.281830 10.650003 26 6 0 0.409294 6.470511 11.659561 27 6 0 0.024122 7.012987 12.874857 28 6 0 0.174525 8.386492 13.099245 29 6 0 0.712719 9.206914 12.101779 30 6 0 1.092281 8.653148 10.889203 31 6 0 -0.220873 8.953120 14.357192 32 1 0 4.143338 5.700721 0.373295 33 1 0 5.982894 8.833425 2.414362 34 1 0 0.856113 6.508068 4.713491 35 1 0 -0.443186 10.491869 4.627524 36 1 0 3.765450 8.310121 6.711938 37 1 0 0.508865 4.673439 9.356969 38 1 0 0.301149 5.402508 11.506937 39 1 0 -0.386403 6.377581 13.651138 40 1 0 0.829861 10.270146 12.277762 41 1 0 1.509431 9.282298 10.112214 42 1 0 5.360754 8.120045 4.807263 43 1 0 5.603803 6.363901 4.908945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950591 5.303857 0.000000 4 O 2.854387 4.920585 4.232123 0.000000 5 H 3.745881 5.078781 4.343250 0.978016 0.000000 6 N 7.611259 6.969481 4.047648 4.816624 4.108396 7 N 5.598049 5.956229 4.027216 2.744897 1.927709 8 N 5.648609 6.165718 2.987349 2.949670 2.510127 9 N 2.566248 5.587169 5.272657 4.211309 5.162829 10 N 9.354083 11.583813 12.167553 11.763936 12.726614 11 C 6.850018 6.455342 4.488436 4.014747 3.157102 12 C 6.914204 6.765998 3.022609 4.249018 3.759434 13 C 4.685926 6.135613 2.785955 2.416375 2.488790 14 C 3.358816 4.913290 2.985719 1.375207 1.905505 15 C 3.723407 3.689830 2.415124 2.490184 2.933922 16 C 3.612256 2.338420 3.611567 2.802334 3.143166 17 C 4.723000 1.343215 4.000011 4.126662 4.357126 18 C 5.640474 2.402911 3.561379 5.045278 5.310723 19 C 5.841317 3.592408 2.339892 4.874625 5.120015 20 C 5.124036 4.060786 1.350449 3.804004 4.058705 21 C 2.868269 4.871796 3.226404 2.398683 3.203569 22 C 1.742228 5.013254 4.640094 2.912946 3.868753 23 C 1.714196 6.004402 7.031335 4.523097 5.440828 24 C 2.542474 6.113691 6.599130 4.952429 5.915336 25 C 3.988977 7.097610 7.631181 6.409297 7.373584 26 C 4.704854 8.064011 8.979230 7.375098 8.331320 27 C 6.080096 9.111185 10.010570 8.709551 9.670589 28 C 6.765939 9.304886 9.876303 9.180385 10.144120 29 C 6.299484 8.492260 8.674903 8.434115 9.383750 30 C 4.982984 7.359445 7.469334 7.048862 7.997743 31 C 8.196720 10.547201 11.126958 10.608471 11.571623 32 H 7.363215 6.708849 5.453296 4.593671 3.651290 33 H 7.417436 7.262119 2.767179 4.940259 4.603740 34 H 3.020713 2.591199 4.492903 2.425332 2.778136 35 H 6.284619 2.660848 4.490306 6.026047 6.335021 36 H 3.733011 5.617670 2.997753 3.325844 4.055210 37 H 2.445793 6.605354 8.070465 5.293638 6.157269 38 H 4.432119 8.173891 9.336193 7.230797 8.160583 39 H 6.776665 9.925288 11.031993 9.501244 10.452833 40 H 7.123161 8.895805 8.799685 9.049851 9.978337 41 H 4.920464 6.860563 6.531156 6.602166 7.519023 42 H 5.269989 6.508339 2.254662 3.352163 3.524780 43 H 4.697985 6.961977 3.828265 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173341 6.618576 6.149646 0.000000 10 N 15.666125 14.235514 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805130 15.400700 12 C 1.323167 2.200120 1.340179 7.188398 14.596601 13 C 3.609618 2.432535 1.452941 4.917624 12.381942 14 C 4.478352 2.869641 2.437465 3.778631 11.382374 15 C 4.910969 3.726989 3.281246 3.577891 10.926550 16 C 5.526701 4.201873 4.193124 3.978211 11.036145 17 C 6.100651 5.144123 5.121243 4.764444 11.226517 18 C 6.362682 5.813252 5.490803 5.029006 11.068808 19 C 5.631277 5.336061 4.736710 4.990877 11.295105 20 C 4.745821 4.253238 3.528896 4.469124 11.370675 21 C 5.770393 4.327597 3.756789 2.409107 9.955505 22 C 7.078237 5.392277 5.045499 1.301669 8.877461 23 C 9.190059 7.256634 7.183272 2.307292 7.767109 24 C 9.293233 7.566117 7.257008 1.377055 6.865374 25 C 10.618421 8.979256 8.586955 2.459699 5.389593 26 C 11.799287 10.040437 9.745725 3.737192 4.831676 27 C 13.031530 11.342203 10.983334 4.876924 3.509229 28 C 13.201561 11.689188 11.194522 5.074810 2.595169 29 C 12.166216 10.800927 10.209804 4.230107 3.509801 30 C 10.840768 9.427492 8.869339 2.846610 4.832445 31 C 14.558936 13.095018 12.565343 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554781 16.146882 33 H 2.151106 3.228110 2.128626 7.335953 14.520228 34 H 5.849471 4.196327 4.458591 4.074377 11.136469 35 H 7.391650 6.893291 6.574814 5.479043 10.800939 36 H 6.017839 4.873643 4.030568 2.576298 9.735621 37 H 10.051808 8.035420 8.076328 3.350236 7.729769 38 H 11.846158 9.956013 9.789020 4.091132 5.632953 39 H 13.942808 12.180178 11.882107 5.839035 3.491947 40 H 12.479169 11.273893 10.588502 4.862950 3.493083 41 H 10.062333 8.801781 8.150155 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966930 12.171474 43 H 4.155961 2.792343 2.085205 5.149544 12.512097 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612656 1.517840 0.000000 15 C 4.645636 4.114308 2.695744 1.577388 0.000000 16 C 5.022729 5.027745 3.891037 2.589657 1.476470 17 C 5.728347 5.713263 4.984774 3.826577 2.448481 18 C 6.292919 5.846764 5.306315 4.376083 2.812364 19 C 5.791594 4.944936 4.520747 3.905633 2.442101 20 C 4.865332 3.896878 3.187935 2.689687 1.467322 21 C 5.470357 4.785871 2.599133 1.467167 1.586473 22 C 6.606361 6.171986 3.887748 2.619463 2.679733 23 C 8.505348 8.404687 6.089233 4.792605 4.887777 24 C 8.791699 8.375989 6.050792 4.834704 4.713024 25 C 10.189125 9.646972 7.336461 6.189840 5.937987 26 C 11.279896 10.865249 8.500227 7.333215 7.179253 27 C 12.569533 12.058010 9.711226 8.584659 8.344786 28 C 12.872744 12.166304 9.906940 8.852478 8.463091 29 C 11.938168 11.099422 8.935714 7.939739 7.447830 30 C 10.575016 9.796142 7.606983 6.570266 6.118732 31 C 14.267805 13.502751 11.269006 10.247557 9.817089 32 H 1.080241 3.137408 4.463141 4.870754 5.412246 33 H 3.151316 1.079551 2.875800 4.062008 4.425176 34 H 5.110743 5.455514 4.160092 2.758283 2.217626 35 H 7.344682 6.893873 6.352799 5.386285 3.812875 36 H 5.942255 4.881177 2.756779 2.175344 2.211878 37 H 9.280252 9.329170 7.031025 5.733449 5.866064 38 H 11.216780 10.978734 8.584435 7.387148 7.378657 39 H 13.423796 12.994118 10.615896 9.476090 9.294648 40 H 12.359268 11.379015 9.330764 8.420096 7.826557 41 H 9.895972 8.990341 6.913062 5.949654 5.389090 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904368 3.175884 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741351 4.074378 3.659008 2.644538 22 C 3.098133 4.146478 4.665075 4.599595 3.857581 23 C 4.748966 5.607961 6.340007 6.639624 6.124034 24 C 4.809394 5.543629 5.970773 6.148821 5.719935 25 C 6.040915 6.588707 6.823539 7.025066 6.759294 26 C 7.158607 7.707373 8.051487 8.348649 8.088125 27 C 8.344257 8.780521 8.990125 9.289434 9.131956 28 C 8.571403 8.888107 8.870715 9.091441 9.043090 29 C 7.672977 7.947819 7.781648 7.900393 7.884188 30 C 6.366480 6.747131 6.681468 6.777191 6.654638 31 C 9.926294 10.165967 10.063015 10.287614 10.314560 32 H 5.547564 6.175067 6.865738 6.523155 5.705485 33 H 5.512929 6.113398 6.001612 4.919223 3.920750 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395213 4.393310 3.715559 2.709083 37 H 5.579839 6.384194 7.203213 7.608182 7.135637 38 H 7.262626 7.902377 8.425937 8.776076 8.434427 39 H 9.230037 9.676613 9.957041 10.306609 10.140538 40 H 8.130066 8.300094 7.946968 7.990528 8.072023 41 H 5.773661 6.113704 5.893160 5.864584 5.763499 42 H 4.309150 5.251118 5.278715 4.281634 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475934 0.000000 26 C 6.093784 4.721074 3.028387 2.508343 1.400615 27 C 7.279655 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768408 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295441 7.319361 9.048539 9.453887 10.879163 33 H 5.003016 6.456217 8.792542 8.603237 9.779525 34 H 2.953478 3.063029 4.299721 4.663290 5.987349 35 H 4.923413 5.325345 6.754649 6.300149 6.963811 36 H 1.085130 2.130257 4.480273 3.914135 4.953278 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288247 4.840320 2.737432 2.738097 2.162748 39 H 8.220323 6.865123 5.070723 4.653150 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035314 2.679169 2.147681 42 H 2.758852 4.154233 6.485943 6.219241 7.373022 43 H 3.082917 4.120041 6.095588 6.159892 7.451869 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912827 13.227964 13.598333 12.712981 11.340639 33 H 11.050886 12.175505 12.169784 11.034505 9.786396 34 H 6.960528 8.219188 8.620552 7.867092 6.541909 35 H 8.145403 8.963231 8.751242 7.671488 6.704266 36 H 6.255152 7.325413 7.327911 6.258898 4.971223 37 H 2.922552 4.252529 5.282346 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613473 9.736082 9.783912 8.717539 7.449434 43 H 8.518515 9.747302 10.032395 9.151081 7.833133 31 32 33 34 35 31 C 0.000000 32 H 15.005793 0.000000 33 H 13.458538 4.166984 0.000000 34 H 10.006956 5.504085 6.080885 0.000000 35 H 9.853102 7.879706 6.995929 4.191209 0.000000 36 H 8.646048 6.865140 4.864161 3.963007 5.178554 37 H 6.621965 9.745311 9.770889 5.004832 7.558319 38 H 4.582936 11.781737 11.257368 6.905155 8.589642 39 H 2.675690 14.045561 13.147785 9.024545 9.917469 40 H 2.676309 13.174791 11.220721 8.448202 7.758605 41 H 4.595884 10.705686 8.914611 6.104866 5.946226 42 H 11.092778 5.195700 2.573314 4.785296 6.272446 43 H 11.397380 4.810913 3.530610 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591480 2.279704 0.000000 39 H 8.314150 4.705899 2.453791 0.000000 40 H 6.590735 6.321171 4.956572 4.303199 0.000000 41 H 4.194834 4.776307 4.296273 4.955355 2.475330 42 H 2.491768 7.491312 8.824412 10.690188 8.997794 43 H 3.227706 6.971440 8.519149 10.597579 9.609825 41 42 43 41 H 0.000000 42 H 6.657780 0.000000 43 H 7.235671 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258682 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8803189201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8461707173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000012 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1961. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2232 211. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001328 -0.000000358 -0.000000078 2 9 -0.000000229 -0.000001664 0.000000008 3 9 -0.000001217 0.000001152 0.000000103 4 8 0.000001068 0.000000619 -0.000000103 5 1 0.000001205 0.000000801 -0.000000118 6 7 0.000000066 0.000002045 -0.000000132 7 7 0.000000862 0.000001615 -0.000000117 8 7 0.000000224 0.000001720 -0.000000108 9 7 -0.000000017 -0.000000120 0.000000069 10 7 -0.000000941 -0.000001971 0.000000087 11 6 0.000000691 0.000001470 0.000000019 12 6 -0.000000230 0.000002071 0.000000183 13 6 0.000000228 0.000001697 -0.000000106 14 6 0.000000340 0.000000925 -0.000000047 15 6 -0.000000250 0.000000202 -0.000000028 16 6 0.000000010 -0.000000492 0.000000000 17 6 -0.000000559 -0.000000961 0.000000066 18 6 -0.000001240 -0.000000850 0.000000126 19 6 -0.000001532 -0.000000183 0.000000134 20 6 -0.000001006 0.000000527 0.000000153 21 6 0.000000143 0.000000571 0.000000040 22 6 0.000000281 0.000000107 -0.000000071 23 6 0.000001176 -0.000000666 -0.000000127 24 6 0.000000534 -0.000000585 -0.000000064 25 6 0.000000157 -0.000000887 -0.000000026 26 6 0.000000662 -0.000001215 -0.000000072 27 6 0.000000398 -0.000001571 -0.000000022 28 6 -0.000000395 -0.000001446 0.000000027 29 6 -0.000000899 -0.000001054 0.000000049 30 6 -0.000000610 -0.000000834 0.000000027 31 6 -0.000000781 -0.000001672 0.000000188 32 1 0.000001045 0.000001434 -0.000000141 33 1 -0.000000691 0.000002386 0.000000037 34 1 0.000000596 -0.000000640 -0.000000065 35 1 -0.000001632 -0.000001341 0.000000159 36 1 -0.000000384 0.000000911 0.000000030 37 1 0.000001674 -0.000001047 -0.000000152 38 1 0.000001268 -0.000001277 -0.000000087 39 1 0.000000741 -0.000001785 -0.000000023 40 1 -0.000001490 -0.000001013 0.000000148 41 1 -0.000000964 -0.000000530 0.000000080 42 1 -0.000000294 0.000001877 0.000000023 43 1 0.000000664 0.000002030 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000067 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 124 153 DE= -1.18D-11 DEPred=-3.16D-12 R= 3.75D+00 Trust test= 3.75D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00373 0.00508 0.00845 0.01071 0.01108 Eigenvalues --- 0.01292 0.01526 0.01619 0.01675 0.01821 Eigenvalues --- 0.01874 0.01947 0.02034 0.02072 0.02103 Eigenvalues --- 0.02126 0.02154 0.02167 0.02198 0.02213 Eigenvalues --- 0.02214 0.02243 0.02248 0.02338 0.02434 Eigenvalues --- 0.02469 0.02559 0.02617 0.02688 0.02758 Eigenvalues --- 0.03402 0.03606 0.04981 0.05301 0.05694 Eigenvalues --- 0.05844 0.06109 0.06329 0.07145 0.07610 Eigenvalues --- 0.07816 0.08349 0.09138 0.10228 0.12580 Eigenvalues --- 0.13186 0.14819 0.15722 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16014 0.16048 0.16095 Eigenvalues --- 0.16696 0.17838 0.18350 0.19891 0.21222 Eigenvalues --- 0.21976 0.22503 0.22866 0.23056 0.23885 Eigenvalues --- 0.24219 0.24338 0.24560 0.24977 0.25014 Eigenvalues --- 0.25277 0.25417 0.26006 0.27118 0.27739 Eigenvalues --- 0.28829 0.29934 0.30776 0.31219 0.32428 Eigenvalues --- 0.32700 0.33208 0.34407 0.34806 0.35019 Eigenvalues --- 0.35069 0.35232 0.35261 0.35361 0.35424 Eigenvalues --- 0.35455 0.35505 0.35620 0.35786 0.35807 Eigenvalues --- 0.35988 0.36071 0.36659 0.40598 0.41532 Eigenvalues --- 0.42485 0.42556 0.43228 0.45860 0.46587 Eigenvalues --- 0.46713 0.47842 0.48430 0.48582 0.49959 Eigenvalues --- 0.50609 0.51258 0.51957 0.52523 0.53749 Eigenvalues --- 0.54851 0.56931 0.57577 0.58186 0.61332 Eigenvalues --- 0.64768 0.67335 1.28548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-9.07134765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.72654851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 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-0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.079056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727199 5.241093 7.313610 2 9 0 -1.081362 8.017137 3.886882 3 9 0 3.942443 9.708331 4.066143 4 8 0 3.113866 5.632732 4.849607 5 1 0 3.282129 5.418399 3.910318 6 7 0 5.206265 7.486939 0.927406 7 7 0 4.349424 6.049172 2.434150 8 7 0 4.957292 7.084205 3.061994 9 7 0 2.067176 7.504674 8.473887 10 7 0 -0.540557 9.411101 15.373833 11 6 0 4.522840 6.339682 1.157288 12 6 0 5.457097 7.928637 2.149191 13 6 0 4.960862 7.154026 4.513252 14 6 0 3.562647 6.916483 5.053997 15 6 0 2.450269 8.030525 4.955642 16 6 0 1.092420 7.559615 4.617329 17 6 0 0.153109 8.435552 4.211284 18 6 0 0.395676 9.854131 4.353563 19 6 0 1.685387 10.264653 4.333159 20 6 0 2.693463 9.394606 4.472761 21 6 0 3.119535 7.537869 6.307038 22 6 0 2.338250 6.871699 7.369259 23 6 0 1.066913 5.465433 8.879547 24 6 0 1.345998 6.720204 9.346118 25 6 0 0.942463 7.281831 10.650003 26 6 0 0.409305 6.470508 11.659567 27 6 0 0.024144 7.012981 12.874868 28 6 0 0.174539 8.386488 13.099254 29 6 0 0.712714 9.206914 12.101781 30 6 0 1.092265 8.653150 10.889201 31 6 0 -0.220847 8.953113 14.357207 32 1 0 4.143368 5.700711 0.373299 33 1 0 5.982907 8.833420 2.414374 34 1 0 0.856106 6.508072 4.713475 35 1 0 -0.443190 10.491874 4.627508 36 1 0 3.765435 8.310124 6.711936 37 1 0 0.508852 4.673441 9.356967 38 1 0 0.301168 5.402504 11.506945 39 1 0 -0.386365 6.377572 13.651154 40 1 0 0.829849 10.270147 12.277763 41 1 0 1.509401 9.282303 10.112207 42 1 0 5.360748 8.120045 4.807272 43 1 0 5.603793 6.363901 4.908958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228471 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854389 4.920585 4.232122 0.000000 5 H 3.745883 5.078784 4.343249 0.978016 0.000000 6 N 7.611263 6.969495 4.047653 4.816626 4.108397 7 N 5.598052 5.956237 4.027217 2.744898 1.927710 8 N 5.648610 6.165723 2.987351 2.949670 2.510127 9 N 2.566248 5.587175 5.272659 4.211310 5.162831 10 N 9.354083 11.583853 12.167559 11.763936 12.726617 11 C 6.850023 6.455356 4.488440 4.014749 3.157103 12 C 6.914207 6.766007 3.022613 4.249019 3.759435 13 C 4.685925 6.135615 2.785957 2.416375 2.488790 14 C 3.358817 4.913290 2.985719 1.375207 1.905505 15 C 3.723409 3.689830 2.415124 2.490184 2.933922 16 C 3.612260 2.338420 3.611567 2.802333 3.143167 17 C 4.723003 1.343215 4.000011 4.126662 4.357128 18 C 5.640475 2.402911 3.561379 5.045277 5.310725 19 C 5.841318 3.592407 2.339892 4.874624 5.120015 20 C 5.124038 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871796 3.226405 2.398683 3.203570 22 C 1.742228 5.013255 4.640096 2.912947 3.868755 23 C 1.714196 6.004414 7.031338 4.523099 5.440831 24 C 2.542474 6.113704 6.599134 4.952430 5.915338 25 C 3.988977 7.097630 7.631186 6.409298 7.373586 26 C 4.704854 8.064043 8.979235 7.375098 8.331321 27 C 6.080097 9.111222 10.010575 8.709551 9.670590 28 C 6.765940 9.304919 9.876308 9.180386 10.144122 29 C 6.299484 8.492282 8.674910 8.434117 9.383752 30 C 4.982984 7.359459 7.469340 7.048864 7.997745 31 C 8.196720 10.547238 11.126964 10.608472 11.571626 32 H 7.363222 6.708867 5.453300 4.593673 3.651292 33 H 7.417438 7.262128 2.767183 4.940259 4.603740 34 H 3.020719 2.591199 4.492902 2.425331 2.778136 35 H 6.284619 2.660849 4.490306 6.026046 6.335023 36 H 3.733011 5.617670 2.997755 3.325844 4.055210 37 H 2.445793 6.605370 8.070469 5.293640 6.157273 38 H 4.432119 8.173925 9.336196 7.230796 8.160583 39 H 6.776666 9.925331 11.031998 9.501243 10.452834 40 H 7.123161 8.895823 8.799692 9.049852 9.978340 41 H 4.920463 6.860566 6.531162 6.602168 7.519025 42 H 5.269988 6.508340 2.254665 3.352163 3.524780 43 H 4.697982 6.961977 3.828267 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173345 6.618578 6.149646 0.000000 10 N 15.666129 14.235515 13.682915 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188399 14.596599 13 C 3.609618 2.432535 1.452941 4.917622 12.381931 14 C 4.478354 2.869643 2.437466 3.778631 11.382373 15 C 4.910976 3.726993 3.281248 3.577894 10.926560 16 C 5.526711 4.201879 4.193127 3.978217 11.036167 17 C 6.100665 5.144131 5.121248 4.764449 11.226547 18 C 6.362697 5.813260 5.490809 5.029009 11.068837 19 C 5.631290 5.336067 4.736715 4.990879 11.295126 20 C 4.745830 4.253243 3.528900 4.469126 11.370687 21 C 5.770396 4.327599 3.756790 2.409107 9.955503 22 C 7.078241 5.392279 5.045500 1.301669 8.877460 23 C 9.190064 7.256637 7.183272 2.307292 7.767110 24 C 9.293237 7.566120 7.257007 1.377055 6.865374 25 C 10.618426 8.979258 8.586954 2.459699 5.389593 26 C 11.799290 10.040438 9.745721 3.737191 4.831676 27 C 13.031533 11.342203 10.983329 4.876923 3.509229 28 C 13.201566 11.689190 11.194519 5.074809 2.595169 29 C 12.166223 10.800930 10.209803 4.230107 3.509801 30 C 10.840775 9.427496 8.869339 2.846610 4.832445 31 C 14.558940 13.095019 12.565339 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554787 16.146893 33 H 2.151106 3.228110 2.128626 7.335954 14.520223 34 H 5.849478 4.196331 4.458593 4.074384 11.136493 35 H 7.391666 6.893300 6.574819 5.479045 10.800974 36 H 6.017841 4.873644 4.030568 2.576297 9.735614 37 H 10.051813 8.035423 8.076328 3.350236 7.729771 38 H 11.846159 9.956012 9.789014 4.091130 5.632954 39 H 13.942811 12.180178 11.882100 5.839034 3.491947 40 H 12.479176 11.273897 10.588503 4.862950 3.493082 41 H 10.062340 8.801785 8.150158 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966927 12.171460 43 H 4.155959 2.792342 2.085204 5.149538 12.512077 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612658 1.517839 0.000000 15 C 4.645643 4.114312 2.695744 1.577387 0.000000 16 C 5.022739 5.027752 3.891038 2.589657 1.476471 17 C 5.728361 5.713273 4.984775 3.826577 2.448482 18 C 6.292933 5.846774 5.306316 4.376082 2.812364 19 C 5.791605 4.944945 4.520749 3.905632 2.442101 20 C 4.865341 3.896885 3.187936 2.689686 1.467322 21 C 5.470360 4.785873 2.599132 1.467167 1.586473 22 C 6.606365 6.171987 3.887747 2.619464 2.679733 23 C 8.505354 8.404688 6.089230 4.792606 4.887781 24 C 8.791704 8.375990 6.050789 4.834704 4.713028 25 C 10.189131 9.646972 7.336455 6.189840 5.937993 26 C 11.279900 10.865247 8.500217 7.333213 7.179262 27 C 12.569538 12.058008 9.711215 8.584657 8.344796 28 C 12.872750 12.166303 9.906931 8.852477 8.463100 29 C 11.938175 11.099424 8.935709 7.939739 7.447838 30 C 10.575023 9.796144 7.606980 6.570267 6.118738 31 C 14.267811 13.502749 11.268995 10.247555 9.817099 32 H 1.080241 3.137409 4.463141 4.870757 5.412253 33 H 3.151316 1.079551 2.875800 4.062009 4.425180 34 H 5.110750 5.455518 4.160093 2.758283 2.217626 35 H 7.344698 6.893884 6.352800 5.386284 3.812875 36 H 5.942257 4.881177 2.756777 2.175344 2.211878 37 H 9.280258 9.329172 7.031022 5.733450 5.866069 38 H 11.216783 10.978730 8.584423 7.387145 7.378665 39 H 13.423801 12.994114 10.615883 9.476087 9.294658 40 H 12.359275 11.379018 9.330761 8.420097 7.826564 41 H 9.895979 8.990346 6.913063 5.949656 5.389094 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175883 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074377 3.659007 2.644538 22 C 3.098135 4.146479 4.665074 4.599594 3.857582 23 C 4.748974 5.607970 6.340013 6.639629 6.124038 24 C 4.809403 5.543638 5.970780 6.148826 5.719939 25 C 6.040927 6.588722 6.823552 7.025075 6.759300 26 C 7.158625 7.707396 8.051508 8.348663 8.088134 27 C 8.344278 8.780548 8.990151 9.289451 9.131966 28 C 8.571422 8.888131 8.870738 9.091457 9.043100 29 C 7.672991 7.947836 7.781664 7.900405 7.884196 30 C 6.366490 6.747143 6.681478 6.777199 6.654644 31 C 9.926314 10.165995 10.063042 10.287633 10.314571 32 H 5.547576 6.175083 6.865755 6.523168 5.705495 33 H 5.512935 6.113406 6.001622 4.919232 3.920756 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395213 4.393309 3.715557 2.709083 37 H 5.579849 6.384206 7.203222 7.608188 7.135642 38 H 7.262645 7.902403 8.425959 8.776090 8.434435 39 H 9.230061 9.676645 9.957070 10.306628 10.140549 40 H 8.130078 8.300108 7.946981 7.990538 8.072031 41 H 5.773665 6.113706 5.893161 5.864586 5.763502 42 H 4.309151 5.251120 5.278717 4.281636 2.975032 43 H 4.676245 5.872687 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486315 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295446 7.319366 9.048547 9.453895 10.879171 33 H 5.003017 6.456219 8.792543 8.603237 9.779524 34 H 2.953479 3.063032 4.299732 4.663301 5.987364 35 H 4.923411 5.325343 6.754655 6.300156 6.963825 36 H 1.085130 2.130257 4.480271 3.914133 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840318 2.737434 2.738097 2.162747 39 H 8.220320 6.865122 5.070724 4.653151 3.404464 40 H 6.953960 6.157769 5.889766 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485940 6.219237 7.373015 43 H 3.082915 4.120037 6.095581 6.159883 7.451858 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912836 13.227974 13.598343 12.712991 11.340649 33 H 11.050882 12.175500 12.169780 11.034505 9.786397 34 H 6.960548 8.219211 8.620572 7.867107 6.541920 35 H 8.145427 8.963261 8.751270 7.671505 6.704276 36 H 6.255146 7.325406 7.327905 6.258895 4.971222 37 H 2.922555 4.252531 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613461 9.736069 9.783902 8.717533 7.449430 43 H 8.518497 9.747282 10.032378 9.151070 7.833125 31 32 33 34 35 31 C 0.000000 32 H 15.005804 0.000000 33 H 13.458534 4.166984 0.000000 34 H 10.006978 5.504094 6.080889 0.000000 35 H 9.853134 7.879724 6.995939 4.191210 0.000000 36 H 8.646042 6.865143 4.864161 3.963009 5.178552 37 H 6.621967 9.745321 9.770890 5.004844 7.558328 38 H 4.582937 11.781744 11.257362 6.905177 8.589669 39 H 2.675690 14.045571 13.147777 9.024570 9.917504 40 H 2.676309 13.174802 11.220723 8.448215 7.758620 41 H 4.595884 10.705695 8.914616 6.104871 5.946225 42 H 11.092766 5.195701 2.573314 4.785296 6.272447 43 H 11.397361 4.810912 3.530609 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591472 2.279709 0.000000 39 H 8.314141 4.705903 2.453791 0.000000 40 H 6.590734 6.321170 4.956572 4.303199 0.000000 41 H 4.194837 4.776305 4.296273 4.955355 2.475330 42 H 2.491767 7.491308 8.824398 10.690172 8.997790 43 H 3.227704 6.971432 8.519128 10.597555 9.609816 41 42 43 41 H 0.000000 42 H 6.657781 0.000000 43 H 7.235669 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258672 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8794091315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8452609500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000025 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2637 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3419 2683. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001336 -0.000000235 -0.000000110 2 9 -0.000000264 -0.000001655 0.000000080 3 9 -0.000001203 0.000001143 0.000000127 4 8 0.000001091 0.000000608 -0.000000133 5 1 0.000001188 0.000000813 -0.000000050 6 7 -0.000000107 0.000002121 -0.000000138 7 7 0.000000937 0.000001457 -0.000000028 8 7 0.000000190 0.000001690 -0.000000069 9 7 0.000000139 -0.000000101 -0.000000006 10 7 -0.000001043 -0.000001911 0.000000162 11 6 0.000000719 0.000001666 -0.000000021 12 6 -0.000000116 0.000001965 0.000000003 13 6 0.000000279 0.000001750 -0.000000096 14 6 0.000000329 0.000000702 -0.000000032 15 6 -0.000000191 0.000000412 0.000000047 16 6 -0.000000003 -0.000000487 -0.000000003 17 6 -0.000000434 -0.000000975 0.000000023 18 6 -0.000001301 -0.000000865 0.000000110 19 6 -0.000001512 -0.000000017 0.000000179 20 6 -0.000001031 0.000000247 0.000000020 21 6 -0.000000095 0.000000607 -0.000000069 22 6 0.000000518 0.000000041 -0.000000016 23 6 0.000001182 -0.000000762 -0.000000111 24 6 0.000000497 -0.000000640 -0.000000054 25 6 0.000000224 -0.000000872 0.000000020 26 6 0.000000641 -0.000001281 -0.000000023 27 6 0.000000301 -0.000001432 0.000000010 28 6 -0.000000458 -0.000001402 0.000000106 29 6 -0.000000878 -0.000001085 0.000000168 30 6 -0.000000550 -0.000000764 0.000000081 31 6 -0.000000648 -0.000001836 -0.000000129 32 1 0.000001007 0.000001481 -0.000000084 33 1 -0.000000728 0.000002383 0.000000059 34 1 0.000000608 -0.000000609 -0.000000036 35 1 -0.000001631 -0.000001362 0.000000162 36 1 -0.000000440 0.000000888 0.000000041 37 1 0.000001601 -0.000001031 -0.000000166 38 1 0.000001212 -0.000001266 -0.000000125 39 1 0.000000673 -0.000001770 -0.000000096 40 1 -0.000001471 -0.000001049 0.000000130 41 1 -0.000000915 -0.000000533 0.000000103 42 1 -0.000000325 0.000001924 0.000000026 43 1 0.000000671 0.000002042 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000070 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 154 DE= 1.41D-11 DEPred=-1.08D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00373 0.00508 0.00846 0.01062 0.01118 Eigenvalues --- 0.01294 0.01524 0.01613 0.01679 0.01821 Eigenvalues --- 0.01875 0.01950 0.02043 0.02072 0.02103 Eigenvalues --- 0.02127 0.02154 0.02167 0.02199 0.02213 Eigenvalues --- 0.02217 0.02243 0.02256 0.02338 0.02443 Eigenvalues --- 0.02472 0.02559 0.02613 0.02689 0.02766 Eigenvalues --- 0.03500 0.03613 0.05180 0.05301 0.05761 Eigenvalues --- 0.05868 0.06144 0.06378 0.07267 0.07424 Eigenvalues --- 0.07794 0.08356 0.09138 0.10226 0.12596 Eigenvalues --- 0.13178 0.14805 0.15719 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16014 0.16047 0.16095 Eigenvalues --- 0.16695 0.17834 0.18380 0.19865 0.21269 Eigenvalues --- 0.21976 0.22503 0.22866 0.23057 0.23885 Eigenvalues --- 0.24210 0.24337 0.24560 0.24977 0.25014 Eigenvalues --- 0.25274 0.25374 0.26005 0.27109 0.27746 Eigenvalues --- 0.28749 0.29928 0.30789 0.31201 0.32426 Eigenvalues --- 0.32624 0.33210 0.34403 0.34814 0.35017 Eigenvalues --- 0.35071 0.35232 0.35258 0.35360 0.35424 Eigenvalues --- 0.35452 0.35506 0.35620 0.35786 0.35793 Eigenvalues --- 0.35989 0.36071 0.36661 0.40552 0.41477 Eigenvalues --- 0.42496 0.42559 0.43233 0.45861 0.46586 Eigenvalues --- 0.46707 0.47845 0.48414 0.48569 0.49959 Eigenvalues --- 0.50627 0.51220 0.51924 0.52524 0.53659 Eigenvalues --- 0.54847 0.56932 0.57412 0.58188 0.61341 Eigenvalues --- 0.64757 0.67225 1.28560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-9.91889484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.72569865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 0.00000 0.00000 2.11320 A26 2.02370 -0.00000 0.00000 -0.00000 -0.00000 2.02370 A27 2.16543 0.00000 0.00000 0.00000 0.00000 2.16543 A28 1.95360 0.00000 0.00000 0.00000 0.00000 1.95360 A29 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09783 0.00000 0.00000 -0.00000 -0.00000 2.09783 A32 2.08339 -0.00000 0.00000 0.00000 0.00000 2.08339 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10727 -0.00000 0.00000 -0.00000 -0.00000 2.10727 A35 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A37 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A38 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A39 2.16546 0.00000 0.00000 -0.00000 -0.00000 2.16546 A40 2.11614 -0.00000 0.00000 -0.00000 -0.00000 2.11614 A41 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 A42 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A43 2.11019 0.00000 0.00000 0.00000 0.00000 2.11020 A44 2.19299 0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 -0.00000 0.00000 0.00000 0.00000 2.02675 A46 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 -0.00000 0.00000 -0.00000 -0.00000 1.92618 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93173 A53 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 0.00000 0.00000 0.00000 0.00000 2.24908 A55 1.99708 0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 -0.00000 0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00001 0.00001 3.13210 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 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0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.090959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727218 5.241087 7.313616 2 9 0 -1.081358 8.017133 3.886905 3 9 0 3.942448 9.708330 4.066150 4 8 0 3.113874 5.632729 4.849609 5 1 0 3.282132 5.418397 3.910318 6 7 0 5.206237 7.486950 0.927397 7 7 0 4.349414 6.049174 2.434144 8 7 0 4.957287 7.084207 3.061986 9 7 0 2.067194 7.504669 8.473892 10 7 0 -0.540596 9.411113 15.373812 11 6 0 4.522816 6.339690 1.157281 12 6 0 5.457081 7.928643 2.149181 13 6 0 4.960868 7.154024 4.513244 14 6 0 3.562657 6.916478 5.053998 15 6 0 2.450278 8.030522 4.955650 16 6 0 1.092428 7.559612 4.617343 17 6 0 0.153115 8.435549 4.211301 18 6 0 0.395682 9.854128 4.353579 19 6 0 1.685393 10.264651 4.333172 20 6 0 2.693469 9.394603 4.472770 21 6 0 3.119551 7.537864 6.307042 22 6 0 2.338270 6.871693 7.369265 23 6 0 1.066928 5.465428 8.879551 24 6 0 1.346013 6.720200 9.346122 25 6 0 0.942471 7.281829 10.650003 26 6 0 0.409297 6.470510 11.659562 27 6 0 0.024125 7.012987 12.874858 28 6 0 0.174524 8.386493 13.099244 29 6 0 0.712715 9.206915 12.101777 30 6 0 1.092277 8.653148 10.889201 31 6 0 -0.220875 8.953121 14.357191 32 1 0 4.143336 5.700722 0.373294 33 1 0 5.982892 8.833426 2.414362 34 1 0 0.856114 6.508069 4.713490 35 1 0 -0.443184 10.491870 4.627527 36 1 0 3.765453 8.310118 6.711938 37 1 0 0.508865 4.673438 9.356969 38 1 0 0.301155 5.402508 11.506940 39 1 0 -0.386398 6.377581 13.651139 40 1 0 0.829854 10.270147 12.277758 41 1 0 1.509425 9.282299 10.112211 42 1 0 5.360755 8.120043 4.807263 43 1 0 5.603803 6.363899 4.908944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228468 0.000000 3 F 5.950591 5.303857 0.000000 4 O 2.854388 4.920585 4.232123 0.000000 5 H 3.745882 5.078781 4.343251 0.978016 0.000000 6 N 7.611259 6.969478 4.047649 4.816624 4.108395 7 N 5.598050 5.956229 4.027218 2.744897 1.927709 8 N 5.648610 6.165717 2.987351 2.949670 2.510126 9 N 2.566248 5.587168 5.272655 4.211309 5.162830 10 N 9.354083 11.583809 12.167549 11.763936 12.726615 11 C 6.850018 6.455341 4.488438 4.014747 3.157102 12 C 6.914204 6.765996 3.022610 4.249018 3.759434 13 C 4.685926 6.135613 2.785955 2.416375 2.488790 14 C 3.358816 4.913290 2.985719 1.375207 1.905504 15 C 3.723408 3.689830 2.415123 2.490184 2.933922 16 C 3.612258 2.338420 3.611567 2.802333 3.143166 17 C 4.723002 1.343215 4.000011 4.126661 4.357126 18 C 5.640474 2.402911 3.561379 5.045277 5.310723 19 C 5.841318 3.592408 2.339892 4.874625 5.120015 20 C 5.124036 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871796 3.226403 2.398683 3.203569 22 C 1.742228 5.013254 4.640093 2.912947 3.868754 23 C 1.714196 6.004402 7.031334 4.523098 5.440829 24 C 2.542474 6.113690 6.599129 4.952429 5.915337 25 C 3.988977 7.097609 7.631179 6.409298 7.373584 26 C 4.704854 8.064012 8.979228 7.375098 8.331321 27 C 6.080096 9.111185 10.010568 8.709551 9.670590 28 C 6.765939 9.304884 9.876300 9.180385 10.144121 29 C 6.299484 8.492255 8.674900 8.434116 9.383750 30 C 4.982984 7.359440 7.469331 7.048863 7.997743 31 C 8.196720 10.547198 11.126954 10.608471 11.571624 32 H 7.363216 6.708848 5.453298 4.593671 3.651290 33 H 7.417435 7.262116 2.767177 4.940258 4.603739 34 H 3.020715 2.591199 4.492903 2.425331 2.778135 35 H 6.284620 2.660847 4.490306 6.026046 6.335021 36 H 3.733011 5.617670 2.997752 3.325844 4.055210 37 H 2.445793 6.605354 8.070464 5.293639 6.157271 38 H 4.432119 8.173893 9.336191 7.230798 8.160584 39 H 6.776666 9.925289 11.031991 9.501244 10.452834 40 H 7.123161 8.895798 8.799681 9.049851 9.978337 41 H 4.920464 6.860556 6.531153 6.602166 7.519022 42 H 5.269989 6.508338 2.254661 3.352163 3.524780 43 H 4.697985 6.961976 3.828265 2.595742 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173341 6.618576 6.149646 0.000000 10 N 15.666123 14.235514 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400699 12 C 1.323167 2.200120 1.340179 7.188397 14.596600 13 C 3.609618 2.432535 1.452941 4.917625 12.381943 14 C 4.478352 2.869641 2.437465 3.778631 11.382374 15 C 4.910968 3.726990 3.281245 3.577890 10.926548 16 C 5.526700 4.201874 4.193123 3.978211 11.036143 17 C 6.100649 5.144123 5.121242 4.764443 11.226514 18 C 6.362680 5.813252 5.490803 5.029005 11.068803 19 C 5.631276 5.336062 4.736711 4.990875 11.295100 20 C 4.745820 4.253239 3.528897 4.469122 11.370672 21 C 5.770392 4.327597 3.756789 2.409107 9.955505 22 C 7.078237 5.392278 5.045499 1.301669 8.877460 23 C 9.190059 7.256635 7.183272 2.307292 7.767109 24 C 9.293232 7.566118 7.257008 1.377055 6.865374 25 C 10.618420 8.979256 8.586956 2.459699 5.389593 26 C 11.799286 10.040438 9.745725 3.737192 4.831676 27 C 13.031529 11.342203 10.983334 4.876924 3.509229 28 C 13.201560 11.689189 11.194522 5.074810 2.595169 29 C 12.166215 10.800927 10.209804 4.230107 3.509801 30 C 10.840767 9.427493 8.869339 2.846610 4.832445 31 C 14.558934 13.095018 12.565343 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554781 16.146881 33 H 2.151106 3.228110 2.128626 7.335952 14.520226 34 H 5.849469 4.196326 4.458590 4.074377 11.136468 35 H 7.391648 6.893292 6.574813 5.479041 10.800934 36 H 6.017839 4.873644 4.030568 2.576298 9.735621 37 H 10.051808 8.035421 8.076328 3.350236 7.729769 38 H 11.846158 9.956014 9.789020 4.091131 5.632953 39 H 13.942808 12.180179 11.882107 5.839035 3.491947 40 H 12.479168 11.273893 10.588502 4.862950 3.493082 41 H 10.062331 8.801781 8.150155 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966931 12.171474 43 H 4.155962 2.792343 2.085205 5.149545 12.512099 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612656 1.517840 0.000000 15 C 4.645636 4.114306 2.695744 1.577388 0.000000 16 C 5.022728 5.027744 3.891037 2.589657 1.476470 17 C 5.728346 5.713261 4.984773 3.826577 2.448481 18 C 6.292919 5.846762 5.306314 4.376083 2.812364 19 C 5.791594 4.944935 4.520748 3.905633 2.442101 20 C 4.865333 3.896878 3.187935 2.689687 1.467322 21 C 5.470357 4.785871 2.599133 1.467167 1.586473 22 C 6.606361 6.171985 3.887748 2.619463 2.679733 23 C 8.505348 8.404686 6.089234 4.792605 4.887777 24 C 8.791699 8.375988 6.050793 4.834704 4.713023 25 C 10.189125 9.646971 7.336461 6.189841 5.937986 26 C 11.279896 10.865248 8.500227 7.333215 7.179253 27 C 12.569533 12.058009 9.711226 8.584659 8.344786 28 C 12.872743 12.166303 9.906940 8.852478 8.463090 29 C 11.938167 11.099421 8.935715 7.939739 7.447828 30 C 10.575015 9.796141 7.606984 6.570266 6.118730 31 C 14.267804 13.502749 11.269006 10.247557 9.817087 32 H 1.080241 3.137408 4.463141 4.870754 5.412246 33 H 3.151316 1.079551 2.875800 4.062007 4.425174 34 H 5.110742 5.455512 4.160092 2.758282 2.217626 35 H 7.344682 6.893871 6.352798 5.386285 3.812875 36 H 5.942255 4.881176 2.756778 2.175344 2.211878 37 H 9.280252 9.329170 7.031025 5.733449 5.866064 38 H 11.216780 10.978733 8.584435 7.387148 7.378657 39 H 13.423796 12.994117 10.615896 9.476090 9.294648 40 H 12.359266 11.379014 9.330765 8.420096 7.826555 41 H 9.895971 8.990340 6.913063 5.949654 5.389088 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904368 3.175884 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741351 4.074378 3.659008 2.644538 22 C 3.098133 4.146478 4.665075 4.599595 3.857581 23 C 4.748966 5.607961 6.340006 6.639624 6.124033 24 C 4.809394 5.543628 5.970772 6.148819 5.719933 25 C 6.040914 6.588705 6.823536 7.025063 6.759292 26 C 7.158608 7.707373 8.051486 8.348648 8.088124 27 C 8.344257 8.780520 8.990124 9.289431 9.131954 28 C 8.571402 8.888104 8.870711 9.091437 9.043088 29 C 7.672975 7.947815 7.781642 7.900388 7.884184 30 C 6.366477 6.747127 6.681463 6.777186 6.654635 31 C 9.926292 10.165964 10.063011 10.287610 10.314557 32 H 5.547564 6.175066 6.865738 6.523156 5.705486 33 H 5.512927 6.113395 6.001609 4.919221 3.920748 34 H 1.082050 2.112245 3.396711 3.865780 3.430146 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393310 3.715559 2.709083 37 H 5.579839 6.384194 7.203212 7.608181 7.135636 38 H 7.262627 7.902379 8.425937 8.776075 8.434426 39 H 9.230038 9.676613 9.957040 10.306607 10.140536 40 H 8.130062 8.300088 7.946961 7.990521 8.072019 41 H 5.773657 6.113697 5.893153 5.864578 5.763495 42 H 4.309150 5.251117 5.278715 4.281634 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539548 1.475934 0.000000 26 C 6.093784 4.721074 3.028387 2.508343 1.400615 27 C 7.279655 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295441 7.319361 9.048539 9.453888 10.879163 33 H 5.003015 6.456216 8.792541 8.603236 9.779524 34 H 2.953478 3.063029 4.299722 4.663290 5.987349 35 H 4.923414 5.325345 6.754648 6.300148 6.963808 36 H 1.085130 2.130257 4.480273 3.914135 4.953278 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840320 2.737432 2.738097 2.162748 39 H 8.220323 6.865123 5.070723 4.653150 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154233 6.485944 6.219241 7.373022 43 H 3.082917 4.120041 6.095589 6.159892 7.451870 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912828 13.227964 13.598332 12.712980 11.340639 33 H 11.050885 12.175503 12.169782 11.034503 9.786394 34 H 6.960529 8.219189 8.620552 7.867090 6.541907 35 H 8.145402 8.963229 8.751238 7.671481 6.704260 36 H 6.255152 7.325412 7.327911 6.258899 4.971224 37 H 2.922553 4.252529 5.282346 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613472 9.736082 9.783912 8.717540 7.449435 43 H 8.518515 9.747303 10.032396 9.151083 7.833135 31 32 33 34 35 31 C 0.000000 32 H 15.005792 0.000000 33 H 13.458536 4.166984 0.000000 34 H 10.006955 5.504084 6.080882 0.000000 35 H 9.853097 7.879706 6.995926 4.191209 0.000000 36 H 8.646048 6.865140 4.864160 3.963008 5.178555 37 H 6.621965 9.745312 9.770889 5.004833 7.558318 38 H 4.582936 11.781738 11.257367 6.905157 8.589643 39 H 2.675690 14.045562 13.147783 9.024546 9.917468 40 H 2.676309 13.174789 11.220720 8.448199 7.758597 41 H 4.595884 10.705684 8.914610 6.104863 5.946217 42 H 11.092778 5.195700 2.573314 4.785295 6.272446 43 H 11.397381 4.810913 3.530610 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591479 2.279706 0.000000 39 H 8.314149 4.705900 2.453791 0.000000 40 H 6.590736 6.321171 4.956572 4.303199 0.000000 41 H 4.194836 4.776307 4.296273 4.955355 2.475330 42 H 2.491768 7.491312 8.824411 10.690187 8.997795 43 H 3.227706 6.971440 8.519149 10.597579 9.609827 41 42 43 41 H 0.000000 42 H 6.657782 0.000000 43 H 7.235673 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258682 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8803674291 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8462192239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000024 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3228 3102. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001359 -0.000000329 -0.000000109 2 9 -0.000000223 -0.000001654 -0.000000014 3 9 -0.000001191 0.000001160 0.000000089 4 8 0.000001089 0.000000640 -0.000000044 5 1 0.000001212 0.000000778 -0.000000166 6 7 0.000000097 0.000001958 0.000000046 7 7 0.000000762 0.000001515 -0.000000153 8 7 0.000000242 0.000001825 -0.000000006 9 7 0.000000001 -0.000000152 0.000000027 10 7 -0.000000879 -0.000002011 0.000000071 11 6 0.000000748 0.000001518 -0.000000111 12 6 -0.000000212 0.000002144 -0.000000005 13 6 0.000000195 0.000001683 -0.000000016 14 6 0.000000345 0.000000982 -0.000000026 15 6 -0.000000275 0.000000165 0.000000018 16 6 -0.000000007 -0.000000465 0.000000023 17 6 -0.000000545 -0.000001028 0.000000076 18 6 -0.000001246 -0.000000799 0.000000117 19 6 -0.000001535 -0.000000256 0.000000096 20 6 -0.000001009 0.000000557 0.000000178 21 6 0.000000098 0.000000551 0.000000013 22 6 0.000000253 0.000000126 -0.000000088 23 6 0.000001176 -0.000000661 -0.000000128 24 6 0.000000510 -0.000000559 -0.000000027 25 6 0.000000137 -0.000000881 -0.000000034 26 6 0.000000664 -0.000001195 -0.000000090 27 6 0.000000409 -0.000001631 -0.000000035 28 6 -0.000000363 -0.000001478 -0.000000009 29 6 -0.000000875 -0.000001041 -0.000000023 30 6 -0.000000627 -0.000000845 0.000000019 31 6 -0.000000872 -0.000001584 0.000000321 32 1 0.000001067 0.000001422 -0.000000116 33 1 -0.000000710 0.000002355 0.000000042 34 1 0.000000593 -0.000000617 -0.000000064 35 1 -0.000001639 -0.000001331 0.000000160 36 1 -0.000000383 0.000000913 0.000000025 37 1 0.000001678 -0.000001063 -0.000000133 38 1 0.000001279 -0.000001284 -0.000000083 39 1 0.000000762 -0.000001787 0.000000001 40 1 -0.000001494 -0.000001003 0.000000160 41 1 -0.000000978 -0.000000532 0.000000077 42 1 -0.000000294 0.000001874 0.000000012 43 1 0.000000683 0.000002021 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002355 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000110 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 124 155 DE= 2.32D-11 DEPred=-1.09D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00374 0.00508 0.00844 0.01061 0.01113 Eigenvalues --- 0.01292 0.01530 0.01624 0.01683 0.01821 Eigenvalues --- 0.01874 0.01947 0.02027 0.02072 0.02103 Eigenvalues --- 0.02126 0.02153 0.02167 0.02199 0.02212 Eigenvalues --- 0.02215 0.02243 0.02248 0.02331 0.02432 Eigenvalues --- 0.02469 0.02559 0.02618 0.02688 0.02751 Eigenvalues --- 0.03386 0.03650 0.04902 0.05301 0.05635 Eigenvalues --- 0.05847 0.06108 0.06310 0.07092 0.07651 Eigenvalues --- 0.08106 0.08360 0.09136 0.10236 0.12586 Eigenvalues --- 0.13203 0.14837 0.15725 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16015 0.16048 0.16095 Eigenvalues --- 0.16691 0.17842 0.18337 0.19955 0.21212 Eigenvalues --- 0.21976 0.22504 0.22867 0.23058 0.23886 Eigenvalues --- 0.24235 0.24341 0.24562 0.24977 0.25013 Eigenvalues --- 0.25272 0.25485 0.26006 0.27112 0.27742 Eigenvalues --- 0.28906 0.29937 0.30772 0.31212 0.32429 Eigenvalues --- 0.32809 0.33213 0.34409 0.34808 0.35020 Eigenvalues --- 0.35069 0.35232 0.35277 0.35366 0.35425 Eigenvalues --- 0.35461 0.35504 0.35621 0.35786 0.35839 Eigenvalues --- 0.35989 0.36072 0.36661 0.40632 0.41516 Eigenvalues --- 0.42492 0.42554 0.43258 0.45860 0.46589 Eigenvalues --- 0.46724 0.47844 0.48443 0.48601 0.49959 Eigenvalues --- 0.50618 0.51311 0.51969 0.52524 0.53819 Eigenvalues --- 0.54854 0.56935 0.57767 0.58199 0.61341 Eigenvalues --- 0.64787 0.67425 1.28546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.53669086D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.74305338D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 -0.00000 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A63 2.07306 -0.00000 0.00000 0.00000 0.00000 2.07306 A64 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 -0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13210 -0.00000 0.00000 -0.00001 -0.00001 3.13208 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.071630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727183 5.241101 7.313605 2 9 0 -1.081365 8.017138 3.886856 3 9 0 3.942439 9.708330 4.066133 4 8 0 3.113859 5.632737 4.849609 5 1 0 3.282128 5.418400 3.910321 6 7 0 5.206288 7.486928 0.927416 7 7 0 4.349432 6.049169 2.434158 8 7 0 4.957296 7.084204 3.062003 9 7 0 2.067161 7.504681 8.473884 10 7 0 -0.540522 9.411085 15.373855 11 6 0 4.522858 6.339673 1.157296 12 6 0 5.457109 7.928632 2.149201 13 6 0 4.960857 7.154029 4.513260 14 6 0 3.562639 6.916488 5.053998 15 6 0 2.450261 8.030529 4.955635 16 6 0 1.092414 7.559618 4.617317 17 6 0 0.153104 8.435554 4.211264 18 6 0 0.395671 9.854134 4.353540 19 6 0 1.685383 10.264654 4.333139 20 6 0 2.693458 9.394608 4.472750 21 6 0 3.119521 7.537877 6.307035 22 6 0 2.338234 6.871707 7.369255 23 6 0 1.066900 5.465438 8.879544 24 6 0 1.345985 6.720209 9.346116 25 6 0 0.942458 7.281832 10.650004 26 6 0 0.409311 6.470505 11.659571 27 6 0 0.024160 7.012975 12.874877 28 6 0 0.174553 8.386481 13.099265 29 6 0 0.712715 9.206911 12.101789 30 6 0 1.092257 8.653152 10.889204 31 6 0 -0.220821 8.953101 14.357223 32 1 0 4.143392 5.700699 0.373307 33 1 0 5.982918 8.833415 2.414384 34 1 0 0.856098 6.508075 4.713465 35 1 0 -0.443195 10.491878 4.627480 36 1 0 3.765419 8.310133 6.711935 37 1 0 0.508843 4.673445 9.356965 38 1 0 0.301176 5.402502 11.506948 39 1 0 -0.386340 6.377562 13.651166 40 1 0 0.829849 10.270144 12.277772 41 1 0 1.509384 9.282308 10.112207 42 1 0 5.360742 8.120049 4.807280 43 1 0 5.603786 6.363906 4.908973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228472 0.000000 3 F 5.950594 5.303855 0.000000 4 O 2.854387 4.920586 4.232120 0.000000 5 H 3.745882 5.078785 4.343246 0.978016 0.000000 6 N 7.611263 6.969504 4.047652 4.816626 4.108396 7 N 5.598050 5.956240 4.027213 2.744897 1.927709 8 N 5.648608 6.165725 2.987348 2.949670 2.510126 9 N 2.566248 5.587186 5.272665 4.211309 5.162831 10 N 9.354084 11.583900 12.167574 11.763935 12.726618 11 C 6.850022 6.455362 4.488437 4.014749 3.157103 12 C 6.914206 6.766012 3.022611 4.249018 3.759434 13 C 4.685923 6.135616 2.785955 2.416374 2.488790 14 C 3.358816 4.913291 2.985717 1.375207 1.905505 15 C 3.723409 3.689830 2.415124 2.490183 2.933923 16 C 3.612260 2.338420 3.611566 2.802334 3.143169 17 C 4.723004 1.343215 4.000010 4.126662 4.357129 18 C 5.640477 2.402911 3.561379 5.045277 5.310726 19 C 5.841319 3.592407 2.339892 4.874622 5.120014 20 C 5.124038 4.060786 1.350448 3.804003 4.058705 21 C 2.868269 4.871796 3.226407 2.398684 3.203570 22 C 1.742228 5.013259 4.640098 2.912947 3.868755 23 C 1.714196 6.004428 7.031343 4.523097 5.440830 24 C 2.542474 6.113720 6.599140 4.952429 5.915338 25 C 3.988977 7.097654 7.631195 6.409297 7.373586 26 C 4.704854 8.064074 8.979243 7.375095 8.331320 27 C 6.080097 9.111259 10.010585 8.709548 9.670589 28 C 6.765940 9.304957 9.876321 9.180385 10.144123 29 C 6.299484 8.492314 8.674924 8.434117 9.383754 30 C 4.982984 7.359484 7.469353 7.048865 7.997747 31 C 8.196721 10.547282 11.126978 10.608471 11.571627 32 H 7.363222 6.708875 5.453297 4.593673 3.651292 33 H 7.417437 7.262133 2.767184 4.940260 4.603740 34 H 3.020718 2.591199 4.492902 2.425332 2.778139 35 H 6.284622 2.660850 4.490306 6.026046 6.335024 36 H 3.733011 5.617671 2.997758 3.325844 4.055210 37 H 2.445793 6.605387 8.070473 5.293638 6.157272 38 H 4.432118 8.173955 9.336202 7.230792 8.160580 39 H 6.776666 9.925372 11.032007 9.501240 10.452833 40 H 7.123162 8.895855 8.799708 9.049854 9.978343 41 H 4.920464 6.860585 6.531176 6.602170 7.519029 42 H 5.269987 6.508341 2.254665 3.352163 3.524780 43 H 4.697978 6.961978 3.828266 2.595740 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173348 6.618578 6.149645 0.000000 10 N 15.666135 14.235515 13.682911 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805136 15.400712 12 C 1.323167 2.200120 1.340179 7.188400 14.596599 13 C 3.609618 2.432535 1.452940 4.917619 12.381921 14 C 4.478355 2.869642 2.437466 3.778630 11.382372 15 C 4.910981 3.726995 3.281249 3.577898 10.926574 16 C 5.526718 4.201882 4.193130 3.978223 11.036191 17 C 6.100673 5.144134 5.121250 4.764459 11.226585 18 C 6.362705 5.813262 5.490810 5.029020 11.068879 19 C 5.631295 5.336066 4.736714 4.990889 11.295159 20 C 4.745835 4.253243 3.528900 4.469133 11.370708 21 C 5.770398 4.327599 3.756790 2.409107 9.955503 22 C 7.078243 5.392279 5.045499 1.301669 8.877460 23 C 9.190065 7.256636 7.183270 2.307292 7.767111 24 C 9.293240 7.566119 7.257006 1.377055 6.865374 25 C 10.618429 8.979257 8.586952 2.459699 5.389593 26 C 11.799291 10.040435 9.745716 3.737190 4.831676 27 C 13.031535 11.342201 10.983324 4.876922 3.509229 28 C 13.201571 11.689190 11.194516 5.074809 2.595169 29 C 12.166230 10.800932 10.209803 4.230107 3.509801 30 C 10.840782 9.427498 8.869340 2.846611 4.832445 31 C 14.558946 13.095019 12.565336 6.476609 1.159956 32 H 2.151139 2.100236 3.131392 8.554790 16.146902 33 H 2.151106 3.228111 2.128627 7.335955 14.520222 34 H 5.849484 4.196334 4.458595 4.074389 11.136513 35 H 7.391675 6.893302 6.574820 5.479056 10.801026 36 H 6.017843 4.873644 4.030567 2.576295 9.735609 37 H 10.051814 8.035421 8.076325 3.350236 7.729771 38 H 11.846158 9.956007 9.789007 4.091129 5.632954 39 H 13.942811 12.180174 11.882094 5.839033 3.491947 40 H 12.479186 11.273900 10.588504 4.862950 3.493083 41 H 10.062349 8.801790 8.150161 2.480962 5.648330 42 H 3.934214 3.308020 2.069235 4.966925 12.171450 43 H 4.155958 2.792342 2.085204 5.149531 12.512057 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054506 3.612658 1.517839 0.000000 15 C 4.645647 4.114315 2.695745 1.577387 0.000000 16 C 5.022744 5.027756 3.891039 2.589657 1.476471 17 C 5.728367 5.713277 4.984776 3.826577 2.448482 18 C 6.292939 5.846778 5.306316 4.376082 2.812364 19 C 5.791608 4.944947 4.520748 3.905630 2.442100 20 C 4.865343 3.896887 3.187935 2.689685 1.467323 21 C 5.470362 4.785874 2.599132 1.467167 1.586473 22 C 6.606366 6.171988 3.887745 2.619463 2.679734 23 C 8.505354 8.404688 6.089226 4.792605 4.887785 24 C 8.791706 8.375990 6.050784 4.834703 4.713033 25 C 10.189133 9.646973 7.336450 6.189839 5.938001 26 C 11.279901 10.865245 8.500208 7.333211 7.179269 27 C 12.569540 12.058005 9.711205 8.584655 8.344805 28 C 12.872754 12.166303 9.906923 8.852476 8.463112 29 C 11.938181 11.099427 8.935704 7.939740 7.447849 30 C 10.575029 9.796148 7.606976 6.570268 6.118747 31 C 14.267816 13.502749 11.268986 10.247554 9.817111 32 H 1.080241 3.137409 4.463142 4.870758 5.412258 33 H 3.151316 1.079551 2.875801 4.062010 4.425184 34 H 5.110755 5.455523 4.160094 2.758283 2.217626 35 H 7.344703 6.893888 6.352799 5.386283 3.812875 36 H 5.942258 4.881178 2.756776 2.175344 2.211878 37 H 9.280258 9.329171 7.031017 5.733449 5.866074 38 H 11.216781 10.978725 8.584412 7.387141 7.378671 39 H 13.423801 12.994110 10.615871 9.476084 9.294668 40 H 12.359284 11.379023 9.330757 8.420099 7.826576 41 H 9.895987 8.990352 6.913063 5.949659 5.389103 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904365 3.175882 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439556 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074377 3.659007 2.644539 22 C 3.098137 4.146482 4.665078 4.599597 3.857584 23 C 4.748982 5.607981 6.340025 6.639638 6.124044 24 C 4.809412 5.543652 5.970795 6.148838 5.719947 25 C 6.040941 6.588742 6.823575 7.025094 6.759312 26 C 7.158641 7.707421 8.051535 8.348684 8.088146 27 C 8.344297 8.780578 8.990183 9.289476 9.131981 28 C 8.571442 8.888163 8.870773 9.091485 9.043118 29 C 7.673009 7.947864 7.781695 7.900432 7.884213 30 C 6.366504 6.747165 6.681504 6.777220 6.654659 31 C 9.926337 10.166030 10.063081 10.287665 10.314590 32 H 5.547583 6.175091 6.865762 6.523171 5.705498 33 H 5.512940 6.113412 6.001626 4.919235 3.920759 34 H 1.082050 2.112245 3.396711 3.865778 3.430147 35 H 3.310037 2.181118 1.088788 2.160812 3.326641 36 H 3.477881 4.395213 4.393309 3.715558 2.709084 37 H 5.579858 6.384219 7.203236 7.608198 7.135649 38 H 7.262659 7.902426 8.425984 8.776108 8.434445 39 H 9.230081 9.676677 9.957105 10.306655 10.140564 40 H 8.130096 8.300136 7.947014 7.990567 8.072049 41 H 5.773677 6.113724 5.893182 5.864606 5.763517 42 H 4.309152 5.251120 5.278717 4.281636 2.975031 43 H 4.676245 5.872687 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279652 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209110 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133216 4.137154 3.768407 2.486316 1.400062 31 C 8.829851 7.727397 6.620196 5.705426 4.229637 32 H 6.295448 7.319368 9.048548 9.453898 10.879176 33 H 5.003019 6.456220 8.792543 8.603238 9.779524 34 H 2.953479 3.063033 4.299738 4.663309 5.987375 35 H 4.923411 5.325346 6.754668 6.300173 6.963851 36 H 1.085130 2.130257 4.480270 3.914132 4.953272 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288242 4.840317 2.737434 2.738096 2.162747 39 H 8.220319 6.865121 5.070725 4.653151 3.404464 40 H 6.953961 6.157770 5.889766 4.632822 3.404749 41 H 4.484965 3.744566 4.035312 2.679169 2.147681 42 H 2.758851 4.154230 6.485937 6.219233 7.373010 43 H 3.082914 4.120034 6.095573 6.159874 7.451846 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912839 13.227978 13.598350 12.713000 11.340656 33 H 11.050879 12.175497 12.169780 11.034508 9.786401 34 H 6.960562 8.219227 8.620589 7.867122 6.541932 35 H 8.145460 8.963300 8.751312 7.671543 6.704305 36 H 6.255142 7.325401 7.327901 6.258893 4.971220 37 H 2.922555 4.252532 5.282348 5.303578 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613452 9.736059 9.783893 8.717528 7.449427 43 H 8.518480 9.747263 10.032361 9.151057 7.833116 31 32 33 34 35 31 C 0.000000 32 H 15.005812 0.000000 33 H 13.458534 4.166985 0.000000 34 H 10.006997 5.504101 6.080893 0.000000 35 H 9.853182 7.879732 6.995943 4.191210 0.000000 36 H 8.646037 6.865145 4.864162 3.963009 5.178552 37 H 6.621967 9.745322 9.770889 5.004852 7.558344 38 H 4.582937 11.781745 11.257357 6.905190 8.589698 39 H 2.675690 14.045574 13.147773 9.024588 9.917547 40 H 2.676309 13.174812 11.220728 8.448230 7.758658 41 H 4.595884 10.705704 8.914622 6.104881 5.946248 42 H 11.092756 5.195701 2.573314 4.785297 6.272446 43 H 11.397342 4.810910 3.530608 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552204 0.000000 38 H 6.591468 2.279710 0.000000 39 H 8.314136 4.705904 2.453791 0.000000 40 H 6.590733 6.321170 4.956572 4.303198 0.000000 41 H 4.194838 4.776305 4.296273 4.955355 2.475330 42 H 2.491766 7.491304 8.824388 10.690160 8.997786 43 H 3.227703 6.971422 8.519110 10.597534 9.609806 41 42 43 41 H 0.000000 42 H 6.657782 0.000000 43 H 7.235664 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258664 0.0643698 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8787235311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8445753684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000045 0.000024 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1864 681. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2041 758. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001428 -0.000000352 -0.000000011 2 9 -0.000000292 -0.000001670 0.000000127 3 9 -0.000001191 0.000001224 0.000000148 4 8 0.000001072 0.000000634 -0.000000068 5 1 0.000001176 0.000000882 -0.000000004 6 7 -0.000000442 0.000002498 -0.000000382 7 7 0.000001044 0.000001522 0.000000041 8 7 0.000000171 0.000001711 -0.000000264 9 7 0.000000210 -0.000000102 0.000000136 10 7 -0.000001138 -0.000001818 0.000000210 11 6 0.000000901 0.000001561 0.000000100 12 6 0.000000108 0.000001588 0.000000124 13 6 0.000000277 0.000001783 -0.000000143 14 6 0.000000288 0.000000516 -0.000000059 15 6 -0.000000061 0.000000463 -0.000000061 16 6 0.000000000 -0.000000454 -0.000000053 17 6 -0.000000397 -0.000000892 0.000000022 18 6 -0.000001384 -0.000000955 0.000000117 19 6 -0.000001434 0.000000147 0.000000251 20 6 -0.000001166 0.000000085 -0.000000013 21 6 -0.000000148 0.000000608 -0.000000100 22 6 0.000000476 0.000000052 0.000000011 23 6 0.000001056 -0.000000710 -0.000000196 24 6 0.000000621 -0.000000663 -0.000000052 25 6 0.000000279 -0.000000852 0.000000011 26 6 0.000000668 -0.000001338 -0.000000008 27 6 0.000000236 -0.000001338 0.000000082 28 6 -0.000000487 -0.000001373 0.000000117 29 6 -0.000000884 -0.000001065 0.000000260 30 6 -0.000000542 -0.000000785 0.000000090 31 6 -0.000000547 -0.000002002 -0.000000334 32 1 0.000000959 0.000001520 -0.000000081 33 1 -0.000000753 0.000002354 0.000000053 34 1 0.000000618 -0.000000633 -0.000000033 35 1 -0.000001613 -0.000001397 0.000000167 36 1 -0.000000443 0.000000873 0.000000066 37 1 0.000001555 -0.000001003 -0.000000205 38 1 0.000001194 -0.000001252 -0.000000130 39 1 0.000000641 -0.000001760 -0.000000148 40 1 -0.000001475 -0.000001072 0.000000109 41 1 -0.000000889 -0.000000528 0.000000121 42 1 -0.000000341 0.000001909 0.000000038 43 1 0.000000650 0.000002082 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002498 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000774 RMS 0.000000167 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 124 156 DE= -1.77D-11 DEPred=-3.07D-11 R= 5.77D-01 Trust test= 5.77D-01 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00375 0.00510 0.00849 0.01079 0.01136 Eigenvalues --- 0.01294 0.01528 0.01619 0.01688 0.01822 Eigenvalues --- 0.01875 0.01952 0.02050 0.02073 0.02103 Eigenvalues --- 0.02131 0.02155 0.02167 0.02199 0.02213 Eigenvalues --- 0.02216 0.02244 0.02268 0.02345 0.02448 Eigenvalues --- 0.02480 0.02560 0.02614 0.02688 0.02778 Eigenvalues --- 0.03535 0.03897 0.05231 0.05305 0.05782 Eigenvalues --- 0.05850 0.06193 0.06420 0.07276 0.07522 Eigenvalues --- 0.07911 0.08382 0.09138 0.10234 0.12601 Eigenvalues --- 0.13182 0.14811 0.15720 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16015 0.16047 0.16094 Eigenvalues --- 0.16703 0.17835 0.18403 0.19910 0.21303 Eigenvalues --- 0.21977 0.22503 0.22866 0.23065 0.23888 Eigenvalues --- 0.24223 0.24343 0.24563 0.24977 0.25014 Eigenvalues --- 0.25283 0.25432 0.26006 0.27115 0.27744 Eigenvalues --- 0.28768 0.29920 0.30779 0.31219 0.32429 Eigenvalues --- 0.32653 0.33210 0.34405 0.34813 0.35019 Eigenvalues --- 0.35070 0.35232 0.35254 0.35363 0.35424 Eigenvalues --- 0.35453 0.35508 0.35621 0.35786 0.35806 Eigenvalues --- 0.35988 0.36070 0.36662 0.40574 0.41468 Eigenvalues --- 0.42511 0.42568 0.43266 0.45861 0.46588 Eigenvalues --- 0.46714 0.47841 0.48426 0.48577 0.49959 Eigenvalues --- 0.50613 0.51240 0.51930 0.52525 0.53631 Eigenvalues --- 0.54849 0.56935 0.57402 0.58184 0.61339 Eigenvalues --- 0.64766 0.67227 1.28565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.36450724D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.74765605D-03 Quartic linear search produced a step of -0.31975. Iteration 1 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 -0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 -0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00001 -0.00001 2.98082 R22 2.77254 0.00000 -0.00000 0.00000 0.00000 2.77255 R23 2.79013 -0.00000 -0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 -0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 0.00000 2.58418 R35 2.04109 -0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 -0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 -0.00000 0.00000 0.00000 2.09528 A7 2.27722 0.00000 0.00000 -0.00000 0.00000 2.27722 A8 1.94934 -0.00000 -0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 -0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 -0.00000 -0.00000 1.89025 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 -0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87529 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 -0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 -0.00000 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0.00000 0.00000 -0.03266 D40 -2.58361 -0.00000 -0.00000 -0.00001 -0.00001 -2.58362 D41 2.44270 -0.00000 -0.00000 0.00000 0.00000 2.44270 D42 -0.10825 -0.00000 -0.00000 -0.00000 -0.00001 -0.10826 D43 0.08116 -0.00000 -0.00000 -0.00000 -0.00000 0.08116 D44 2.67814 0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39966 -0.00000 -0.00000 -0.00000 -0.00000 -2.39967 D46 0.19731 -0.00000 -0.00000 0.00000 0.00000 0.19731 D47 -2.87510 -0.00000 0.00000 -0.00002 -0.00002 -2.87512 D48 0.28283 -0.00000 0.00000 -0.00002 -0.00002 0.28282 D49 -0.25399 -0.00000 0.00000 -0.00001 -0.00001 -0.25400 D50 2.90395 0.00000 0.00000 -0.00001 -0.00001 2.90394 D51 2.30981 -0.00000 0.00000 -0.00002 -0.00002 2.30979 D52 -0.81544 -0.00000 0.00000 -0.00002 -0.00002 -0.81546 D53 0.02047 -0.00000 -0.00000 0.00003 0.00002 0.02049 D54 3.06499 0.00000 -0.00000 0.00002 0.00002 3.06501 D55 -2.55090 -0.00000 -0.00000 0.00002 0.00001 -2.55089 D56 0.49362 0.00000 -0.00000 0.00001 0.00001 0.49363 D57 1.17486 0.00000 -0.00000 0.00003 0.00002 1.17489 D58 -2.06379 0.00000 -0.00000 0.00002 0.00002 -2.06377 D59 -0.23622 -0.00000 -0.00000 0.00001 0.00001 -0.23621 D60 -2.57341 0.00000 -0.00000 0.00001 0.00001 -2.57340 D61 2.28090 -0.00000 -0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 -0.00000 -0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 -0.00000 0.00000 0.00000 -0.20710 D65 -0.02922 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 -0.00000 0.00000 0.00000 2.91798 D67 -2.84937 -0.00000 -0.00000 0.00001 0.00000 -2.84937 D68 0.46051 -0.00000 -0.00000 0.00001 0.00001 0.46052 D69 0.48306 -0.00000 -0.00000 0.00000 0.00000 0.48307 D70 -2.49024 0.00000 -0.00000 0.00001 0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79424 0.00000 0.00000 -0.00001 -0.00001 2.79424 D74 -0.24736 -0.00000 -0.00000 -0.00001 -0.00001 -0.24736 D75 -0.05144 0.00000 0.00000 -0.00001 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3.13400 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 -0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.007854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727173 5.241107 7.313596 2 9 0 -1.081369 8.017138 3.886886 3 9 0 3.942431 9.708330 4.066110 4 8 0 3.113868 5.632735 4.849610 5 1 0 3.282140 5.418397 3.910323 6 7 0 5.206283 7.486923 0.927409 7 7 0 4.349438 6.049164 2.434158 8 7 0 4.957299 7.084203 3.061999 9 7 0 2.067175 7.504678 8.473886 10 7 0 -0.540538 9.411089 15.373844 11 6 0 4.522859 6.339666 1.157295 12 6 0 5.457108 7.928629 2.149193 13 6 0 4.960862 7.154034 4.513256 14 6 0 3.562646 6.916488 5.053996 15 6 0 2.450267 8.030525 4.955632 16 6 0 1.092417 7.559614 4.617319 17 6 0 0.153102 8.435553 4.211287 18 6 0 0.395668 9.854131 4.353576 19 6 0 1.685379 10.264651 4.333162 20 6 0 2.693458 9.394607 4.472750 21 6 0 3.119527 7.537877 6.307034 22 6 0 2.338240 6.871708 7.369253 23 6 0 1.066890 5.465445 8.879535 24 6 0 1.345989 6.720210 9.346113 25 6 0 0.942461 7.281833 10.650002 26 6 0 0.409310 6.470506 11.659567 27 6 0 0.024155 7.012976 12.874871 28 6 0 0.174549 8.386482 13.099260 29 6 0 0.712716 9.206911 12.101786 30 6 0 1.092262 8.653152 10.889202 31 6 0 -0.220832 8.953103 14.357215 32 1 0 4.143391 5.700689 0.373309 33 1 0 5.982914 8.833415 2.414372 34 1 0 0.856106 6.508069 4.713456 35 1 0 -0.443195 10.491871 4.627536 36 1 0 3.765422 8.310136 6.711933 37 1 0 0.508821 4.673457 9.356950 38 1 0 0.301175 5.402503 11.506942 39 1 0 -0.386350 6.377564 13.651157 40 1 0 0.829851 10.270144 12.277769 41 1 0 1.509393 9.282308 10.112207 42 1 0 5.360742 8.120057 4.807271 43 1 0 5.603796 6.363916 4.908972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228442 0.000000 3 F 5.950597 5.303849 0.000000 4 O 2.854386 4.920593 4.232122 0.000000 5 H 3.745880 5.078801 4.343245 0.978016 0.000000 6 N 7.611259 6.969519 4.047643 4.816624 4.108394 7 N 5.598048 5.956258 4.027210 2.744896 1.927707 8 N 5.648610 6.165738 2.987346 2.949669 2.510124 9 N 2.566248 5.587175 5.272680 4.211308 5.162830 10 N 9.354083 11.583860 12.167588 11.763934 12.726616 11 C 6.850016 6.455382 4.488430 4.014747 3.157100 12 C 6.914206 6.766025 3.022607 4.249018 3.759433 13 C 4.685930 6.135622 2.785960 2.416375 2.488790 14 C 3.358817 4.913294 2.985721 1.375208 1.905505 15 C 3.723400 3.689831 2.415125 2.490181 2.933922 16 C 3.612243 2.338420 3.611563 2.802336 3.143174 17 C 4.722976 1.343215 4.000006 4.126667 4.357142 18 C 5.640445 2.402912 3.561379 5.045280 5.310738 19 C 5.841295 3.592405 2.339892 4.874623 5.120022 20 C 5.124029 4.060785 1.350448 3.804004 4.058709 21 C 2.868269 4.871791 3.226418 2.398683 3.203570 22 C 1.742228 5.013245 4.640108 2.912946 3.868754 23 C 1.714196 6.004390 7.031349 4.523096 5.440828 24 C 2.542474 6.113694 6.599151 4.952428 5.915337 25 C 3.988977 7.097627 7.631207 6.409296 7.373585 26 C 4.704854 8.064042 8.979255 7.375094 8.331318 27 C 6.080097 9.111224 10.010598 8.709547 9.670588 28 C 6.765939 9.304923 9.876335 9.180384 10.144122 29 C 6.299483 8.492284 8.674938 8.434117 9.383754 30 C 4.982983 7.359458 7.469367 7.048864 7.997747 31 C 8.196720 10.547244 11.126992 10.608469 11.571625 32 H 7.363213 6.708896 5.453288 4.593670 3.651289 33 H 7.417439 7.262142 2.767180 4.940259 4.603738 34 H 3.020708 2.591201 4.492897 2.425332 2.778137 35 H 6.284579 2.660852 4.490306 6.026045 6.335034 36 H 3.733014 5.617662 2.997775 3.325845 4.055211 37 H 2.445793 6.605340 8.070477 5.293637 6.157270 38 H 4.432119 8.173923 9.336213 7.230790 8.160578 39 H 6.776666 9.925334 11.032020 9.501238 10.452830 40 H 7.123161 8.895827 8.799723 9.049853 9.978343 41 H 4.920463 6.860564 6.531191 6.602170 7.519029 42 H 5.269994 6.508341 2.254670 3.352164 3.524780 43 H 4.697991 6.961986 3.828271 2.595744 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173349 6.618577 6.149645 0.000000 10 N 15.666137 14.235514 13.682914 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805135 15.400710 12 C 1.323168 2.200120 1.340179 7.188402 14.596604 13 C 3.609618 2.432535 1.452941 4.917618 12.381925 14 C 4.478354 2.869642 2.437465 3.778631 11.382373 15 C 4.910977 3.726992 3.281247 3.577903 10.926574 16 C 5.526718 4.201885 4.193131 3.978226 11.036183 17 C 6.100687 5.144150 5.121262 4.764448 11.226553 18 C 6.362728 5.813281 5.490824 5.028999 11.068834 19 C 5.631313 5.336082 4.736726 4.990874 11.295129 20 C 4.745838 4.253248 3.528903 4.469134 11.370702 21 C 5.770399 4.327599 3.756791 2.409107 9.955503 22 C 7.078242 5.392278 5.045499 1.301669 8.877460 23 C 9.190062 7.256633 7.183271 2.307292 7.767109 24 C 9.293239 7.566117 7.257006 1.377055 6.865373 25 C 10.618429 8.979256 8.586953 2.459699 5.389592 26 C 11.799290 10.040433 9.745717 3.737190 4.831676 27 C 13.031535 11.342200 10.983326 4.876922 3.509229 28 C 13.201572 11.689189 11.194518 5.074810 2.595169 29 C 12.166232 10.800932 10.209805 4.230108 3.509800 30 C 10.840783 9.427498 8.869341 2.846612 4.832444 31 C 14.558947 13.095019 12.565338 6.476609 1.159956 32 H 2.151139 2.100236 3.131392 8.554788 16.146898 33 H 2.151106 3.228110 2.128626 7.335957 14.520229 34 H 5.849473 4.196327 4.458590 4.074403 11.136517 35 H 7.391702 6.893322 6.574834 5.479023 10.800958 36 H 6.017846 4.873646 4.030571 2.576293 9.735609 37 H 10.051810 8.035418 8.076327 3.350236 7.729769 38 H 11.846156 9.956004 9.789008 4.091128 5.632954 39 H 13.942811 12.180172 11.882095 5.839033 3.491947 40 H 12.479188 11.273901 10.588506 4.862952 3.493082 41 H 10.062351 8.801790 8.150163 2.480964 5.648329 42 H 3.934214 3.308020 2.069235 4.966925 12.171456 43 H 4.155960 2.792344 2.085205 5.149528 12.512060 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612658 1.517840 0.000000 15 C 4.645643 4.114313 2.695742 1.577384 0.000000 16 C 5.022745 5.027757 3.891040 2.589658 1.476472 17 C 5.728384 5.713290 4.984781 3.826579 2.448482 18 C 6.292963 5.846797 5.306319 4.376081 2.812363 19 C 5.791626 4.944963 4.520749 3.905628 2.442098 20 C 4.865348 3.896892 3.187935 2.689685 1.467323 21 C 5.470362 4.785876 2.599132 1.467168 1.586474 22 C 6.606364 6.171989 3.887747 2.619464 2.679734 23 C 8.505349 8.404689 6.089232 4.792606 4.887779 24 C 8.791704 8.375992 6.050786 4.834704 4.713033 25 C 10.189131 9.646975 7.336452 6.189840 5.938002 26 C 11.279898 10.865247 8.500211 7.333212 7.179269 27 C 12.569537 12.058009 9.711209 8.584656 8.344806 28 C 12.872753 12.166307 9.906926 8.852477 8.463113 29 C 11.938181 11.099431 8.935705 7.939741 7.447851 30 C 10.575028 9.796151 7.606978 6.570268 6.118750 31 C 14.267815 13.502753 11.268990 10.247555 9.817112 32 H 1.080241 3.137408 4.463142 4.870756 5.412253 33 H 3.151316 1.079551 2.875800 4.062010 4.425181 34 H 5.110744 5.455515 4.160093 2.758284 2.217627 35 H 7.344731 6.893908 6.352799 5.386278 3.812872 36 H 5.942261 4.881183 2.756779 2.175345 2.211879 37 H 9.280252 9.329172 7.031024 5.733450 5.866065 38 H 11.216777 10.978726 8.584416 7.387142 7.378670 39 H 13.423798 12.994113 10.615876 9.476085 9.294667 40 H 12.359284 11.379027 9.330759 8.420100 7.826579 41 H 9.895987 8.990356 6.913063 5.949660 5.389107 42 H 4.146584 2.666704 1.086070 2.177751 2.915629 43 H 3.904368 3.175882 1.092813 2.119590 3.567143 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783806 2.389211 1.353623 0.000000 20 C 2.439555 2.727922 2.346317 1.338912 0.000000 21 C 2.639088 3.741345 4.074364 3.658996 2.644538 22 C 3.098133 4.146467 4.665056 4.599581 3.857581 23 C 4.748966 5.607949 6.339986 6.639610 6.124034 24 C 4.809407 5.543629 5.970763 6.148815 5.719943 25 C 6.040936 6.588718 6.823539 7.025069 6.759308 26 C 7.158634 7.707394 8.051498 8.348658 8.088142 27 C 8.344289 8.780549 8.990143 9.289448 9.131976 28 C 8.571436 8.888134 8.870732 9.091457 9.043113 29 C 7.673005 7.947839 7.781657 7.900405 7.884210 30 C 6.366501 6.747142 6.681467 6.777195 6.654656 31 C 9.926329 10.166000 10.063038 10.287635 10.314585 32 H 5.547582 6.175108 6.865787 6.523191 5.705502 33 H 5.512940 6.113420 6.001640 4.919248 3.920762 34 H 1.082050 2.112246 3.396712 3.865776 3.430146 35 H 3.310036 2.181119 1.088788 2.160812 3.326641 36 H 3.477879 4.395204 4.393291 3.715543 2.709082 37 H 5.579838 6.384180 7.203190 7.608166 7.135636 38 H 7.262651 7.902399 8.425947 8.776083 8.434440 39 H 9.230072 9.676646 9.957063 10.306626 10.140559 40 H 8.130093 8.300112 7.946976 7.990541 8.072046 41 H 5.773676 6.113704 5.893149 5.864583 5.763515 42 H 4.309150 5.251119 5.278713 4.281630 2.975027 43 H 4.676248 5.872692 6.294018 5.558893 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475934 0.000000 26 C 6.093781 4.721072 3.028389 2.508343 1.400615 27 C 7.279652 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309444 5.209109 4.270228 2.794424 29 C 6.492886 5.521990 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829852 7.727397 6.620194 5.705426 4.229637 32 H 6.295447 7.319364 9.048540 9.453893 10.879172 33 H 5.003021 6.456221 8.792545 8.603240 9.779528 34 H 2.953484 3.063040 4.299734 4.663315 5.987382 35 H 4.923392 5.325315 6.754614 6.300125 6.963798 36 H 1.085130 2.130257 4.480273 3.914131 4.953272 37 H 4.931803 3.482818 1.080098 2.211372 2.943408 38 H 6.288241 4.840317 2.737435 2.738096 2.162747 39 H 8.220319 6.865121 5.070725 4.653150 3.404464 40 H 6.953961 6.157771 5.889764 4.632822 3.404749 41 H 4.484965 3.744566 4.035311 2.679169 2.147681 42 H 2.758852 4.154233 6.485944 6.219237 7.373014 43 H 3.082913 4.120035 6.095583 6.159877 7.451847 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425928 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912833 13.227973 13.598346 12.712997 11.340654 33 H 11.050883 12.175502 12.169786 11.034513 9.786405 34 H 6.960567 8.219232 8.620595 7.867130 6.541941 35 H 8.145403 8.963239 8.751249 7.671484 6.704250 36 H 6.255142 7.325402 7.327902 6.258892 4.971219 37 H 2.922556 4.252532 5.282346 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613458 9.736065 9.783898 8.717531 7.449430 43 H 8.518484 9.747267 10.032363 9.151057 7.833115 31 32 33 34 35 31 C 0.000000 32 H 15.005808 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.007002 5.504087 6.080886 0.000000 35 H 9.853116 7.879762 6.995959 4.191211 0.000000 36 H 8.646037 6.865146 4.864167 3.963013 5.178526 37 H 6.621965 9.745312 9.770892 5.004842 7.558283 38 H 4.582937 11.781738 11.257360 6.905193 8.589644 39 H 2.675690 14.045568 13.147778 9.024591 9.917484 40 H 2.676308 13.174811 11.220733 8.448239 7.758600 41 H 4.595884 10.705703 8.914626 6.104891 5.946197 42 H 11.092762 5.195700 2.573313 4.785295 6.272439 43 H 11.397345 4.810914 3.530608 4.753900 7.327027 36 37 38 39 40 36 H 0.000000 37 H 5.552207 0.000000 38 H 6.591468 2.279714 0.000000 39 H 8.314137 4.705904 2.453791 0.000000 40 H 6.590731 6.321168 4.956572 4.303198 0.000000 41 H 4.194836 4.776303 4.296273 4.955355 2.475330 42 H 2.491769 7.491313 8.824394 10.690167 8.997788 43 H 3.227702 6.971436 8.519115 10.597539 9.609804 41 42 43 41 H 0.000000 42 H 6.657782 0.000000 43 H 7.235662 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258672 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8794817196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8453335375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2154 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2151 1825. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001287 -0.000000302 -0.000000104 2 9 -0.000000290 -0.000001648 0.000000121 3 9 -0.000001133 0.000001213 0.000000241 4 8 0.000001238 0.000000709 0.000000045 5 1 0.000001124 0.000000838 -0.000000211 6 7 0.000000020 0.000002086 0.000000177 7 7 0.000000614 0.000001303 -0.000000125 8 7 0.000000578 0.000001637 -0.000000162 9 7 -0.000000241 0.000000030 -0.000000112 10 7 -0.000000971 -0.000001971 0.000000084 11 6 0.000000809 0.000001672 -0.000000020 12 6 -0.000000244 0.000002234 -0.000000251 13 6 0.000000044 0.000001858 -0.000000037 14 6 0.000000374 0.000000365 0.000000108 15 6 -0.000000291 0.000000689 0.000000293 16 6 0.000000031 -0.000000545 -0.000000110 17 6 -0.000000464 -0.000001117 -0.000000109 18 6 -0.000001235 -0.000000702 0.000000198 19 6 -0.000001487 -0.000000184 0.000000202 20 6 -0.000001192 0.000000300 -0.000000139 21 6 -0.000000010 0.000000690 -0.000000414 22 6 0.000000696 -0.000000054 0.000000122 23 6 0.000001202 -0.000000711 -0.000000060 24 6 0.000000591 -0.000000674 0.000000066 25 6 0.000000264 -0.000000886 0.000000005 26 6 0.000000580 -0.000001232 -0.000000152 27 6 0.000000322 -0.000001659 -0.000000019 28 6 -0.000000406 -0.000001444 -0.000000001 29 6 -0.000000841 -0.000000967 -0.000000045 30 6 -0.000000535 -0.000000854 0.000000056 31 6 -0.000000799 -0.000001653 0.000000264 32 1 0.000001042 0.000001433 -0.000000048 33 1 -0.000000700 0.000002331 0.000000068 34 1 0.000000569 -0.000000563 -0.000000003 35 1 -0.000001677 -0.000001332 0.000000084 36 1 -0.000000371 0.000000809 0.000000108 37 1 0.000001635 -0.000001025 -0.000000146 38 1 0.000001267 -0.000001255 -0.000000099 39 1 0.000000711 -0.000001780 -0.000000032 40 1 -0.000001490 -0.000001015 0.000000155 41 1 -0.000000953 -0.000000530 0.000000101 42 1 -0.000000320 0.000001884 0.000000052 43 1 0.000000652 0.000002020 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002331 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000060 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 124 157 DE= 1.05D-11 DEPred=-9.01D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00364 0.00508 0.00845 0.01065 0.01091 Eigenvalues --- 0.01295 0.01529 0.01622 0.01683 0.01822 Eigenvalues --- 0.01875 0.01953 0.02036 0.02072 0.02104 Eigenvalues --- 0.02129 0.02155 0.02167 0.02200 0.02213 Eigenvalues --- 0.02219 0.02247 0.02257 0.02337 0.02445 Eigenvalues --- 0.02473 0.02561 0.02625 0.02687 0.02761 Eigenvalues --- 0.03487 0.03831 0.05038 0.05302 0.05716 Eigenvalues --- 0.05843 0.06140 0.06355 0.07219 0.07582 Eigenvalues --- 0.08132 0.08369 0.09136 0.10241 0.12598 Eigenvalues --- 0.13211 0.14857 0.15725 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16015 0.16050 0.16096 Eigenvalues --- 0.16702 0.17843 0.18364 0.19985 0.21259 Eigenvalues --- 0.21977 0.22505 0.22869 0.23065 0.23888 Eigenvalues --- 0.24240 0.24351 0.24563 0.24982 0.25012 Eigenvalues --- 0.25281 0.25517 0.26005 0.27102 0.27736 Eigenvalues --- 0.28923 0.29955 0.30773 0.31253 0.32430 Eigenvalues --- 0.32916 0.33217 0.34415 0.34807 0.35021 Eigenvalues --- 0.35066 0.35234 0.35275 0.35367 0.35425 Eigenvalues --- 0.35459 0.35506 0.35623 0.35787 0.35822 Eigenvalues --- 0.35990 0.36072 0.36718 0.40623 0.41486 Eigenvalues --- 0.42508 0.42557 0.43242 0.45859 0.46592 Eigenvalues --- 0.46743 0.47844 0.48455 0.48604 0.49957 Eigenvalues --- 0.50618 0.51313 0.52001 0.52524 0.53867 Eigenvalues --- 0.54859 0.56933 0.57856 0.58212 0.61341 Eigenvalues --- 0.64808 0.67295 1.28559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-5.07271306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.63649856D-03 Skip linear search -- no minimum in search direction. 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 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98082 0.00000 0.00000 0.00001 0.00001 2.98083 R22 2.77255 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89025 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87529 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 -0.00000 0.00000 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3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.350200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727193 5.241096 7.313607 2 9 0 -1.081364 8.017139 3.886885 3 9 0 3.942441 9.708330 4.066136 4 8 0 3.113866 5.632733 4.849608 5 1 0 3.282128 5.418399 3.910318 6 7 0 5.206270 7.486935 0.927406 7 7 0 4.349425 6.049170 2.434151 8 7 0 4.957293 7.084204 3.061994 9 7 0 2.067179 7.504674 8.473888 10 7 0 -0.540557 9.411098 15.373834 11 6 0 4.522843 6.339678 1.157289 12 6 0 5.457101 7.928634 2.149191 13 6 0 4.960862 7.154028 4.513252 14 6 0 3.562647 6.916483 5.053997 15 6 0 2.450269 8.030526 4.955642 16 6 0 1.092419 7.559616 4.617329 17 6 0 0.153108 8.435553 4.211285 18 6 0 0.395675 9.854132 4.353565 19 6 0 1.685386 10.264653 4.333159 20 6 0 2.693463 9.394606 4.472758 21 6 0 3.119535 7.537871 6.307037 22 6 0 2.338250 6.871700 7.369259 23 6 0 1.066908 5.465436 8.879545 24 6 0 1.345998 6.720205 9.346118 25 6 0 0.942465 7.281831 10.650004 26 6 0 0.409310 6.470507 11.659568 27 6 0 0.024148 7.012979 12.874870 28 6 0 0.174540 8.386486 13.099255 29 6 0 0.712711 9.206913 12.101781 30 6 0 1.092263 8.653151 10.889201 31 6 0 -0.220846 8.953110 14.357208 32 1 0 4.143372 5.700706 0.373301 33 1 0 5.982911 8.833417 2.414373 34 1 0 0.856105 6.508073 4.713474 35 1 0 -0.443190 10.491875 4.627513 36 1 0 3.765434 8.310125 6.711936 37 1 0 0.508843 4.673446 9.356963 38 1 0 0.301176 5.402503 11.506947 39 1 0 -0.386359 6.377569 13.651156 40 1 0 0.829844 10.270147 12.277762 41 1 0 1.509396 9.282305 10.112206 42 1 0 5.360745 8.120048 4.807270 43 1 0 5.603794 6.363906 4.908960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228463 0.000000 3 F 5.950594 5.303855 0.000000 4 O 2.854388 4.920587 4.232123 0.000000 5 H 3.745882 5.078785 4.343248 0.978016 0.000000 6 N 7.611263 6.969503 4.047652 4.816626 4.108397 7 N 5.598052 5.956241 4.027215 2.744897 1.927710 8 N 5.648611 6.165727 2.987350 2.949671 2.510127 9 N 2.566248 5.587177 5.272664 4.211309 5.162830 10 N 9.354083 11.583851 12.167566 11.763936 12.726616 11 C 6.850022 6.455363 4.488438 4.014749 3.157103 12 C 6.914208 6.766013 3.022614 4.249019 3.759435 13 C 4.685927 6.135616 2.785956 2.416375 2.488791 14 C 3.358817 4.913291 2.985720 1.375207 1.905504 15 C 3.723407 3.689831 2.415124 2.490184 2.933922 16 C 3.612256 2.338420 3.611566 2.802335 3.143167 17 C 4.722997 1.343215 4.000010 4.126663 4.357129 18 C 5.640469 2.402911 3.561379 5.045279 5.310726 19 C 5.841313 3.592407 2.339892 4.874624 5.120015 20 C 5.124036 4.060786 1.350448 3.804004 4.058705 21 C 2.868270 4.871795 3.226408 2.398683 3.203569 22 C 1.742228 5.013254 4.640099 2.912947 3.868754 23 C 1.714196 6.004408 7.031341 4.523098 5.440830 24 C 2.542474 6.113702 6.599138 4.952429 5.915338 25 C 3.988977 7.097629 7.631190 6.409298 7.373585 26 C 4.704853 8.064043 8.979239 7.375096 8.331320 27 C 6.080096 9.111222 10.010580 8.709550 9.670589 28 C 6.765939 9.304917 9.876315 9.180385 10.144122 29 C 6.299483 8.492278 8.674916 8.434117 9.383753 30 C 4.982983 7.359456 7.469346 7.048864 7.997745 31 C 8.196720 10.547236 11.126971 10.608471 11.571625 32 H 7.363220 6.708874 5.453298 4.593673 3.651292 33 H 7.417439 7.262134 2.767185 4.940260 4.603740 34 H 3.020715 2.591199 4.492901 2.425332 2.778136 35 H 6.284612 2.660849 4.490306 6.026047 6.335024 36 H 3.733012 5.617669 2.997760 3.325844 4.055210 37 H 2.445793 6.605360 8.070471 5.293639 6.157272 38 H 4.432118 8.173927 9.336200 7.230794 8.160581 39 H 6.776665 9.925332 11.032003 9.501242 10.452833 40 H 7.123161 8.895818 8.799699 9.049853 9.978340 41 H 4.920463 6.860561 6.531169 6.602169 7.519026 42 H 5.269990 6.508338 2.254663 3.352163 3.524780 43 H 4.697985 6.961980 3.828267 2.595743 2.698407 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173347 6.618578 6.149646 0.000000 10 N 15.666133 14.235515 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805135 15.400708 12 C 1.323167 2.200121 1.340179 7.188401 14.596602 13 C 3.609618 2.432535 1.452941 4.917621 12.381931 14 C 4.478355 2.869642 2.437466 3.778631 11.382374 15 C 4.910979 3.726994 3.281249 3.577896 10.926562 16 C 5.526715 4.201881 4.193129 3.978219 11.036168 17 C 6.100671 5.144134 5.121251 4.764451 11.226547 18 C 6.362705 5.813264 5.490812 5.029010 11.068836 19 C 5.631296 5.336069 4.736717 4.990880 11.295127 20 C 4.745833 4.253243 3.528901 4.469129 11.370691 21 C 5.770398 4.327599 3.756790 2.409107 9.955504 22 C 7.078242 5.392279 5.045500 1.301669 8.877460 23 C 9.190065 7.256637 7.183273 2.307292 7.767109 24 C 9.293239 7.566119 7.257008 1.377055 6.865374 25 C 10.618427 8.979258 8.586954 2.459699 5.389593 26 C 11.799291 10.040436 9.745720 3.737190 4.831676 27 C 13.031535 11.342202 10.983329 4.876923 3.509229 28 C 13.201568 11.689190 11.194520 5.074810 2.595169 29 C 12.166226 10.800931 10.209805 4.230107 3.509801 30 C 10.840778 9.427497 8.869341 2.846611 4.832445 31 C 14.558943 13.095020 12.565341 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554788 16.146894 33 H 2.151106 3.228110 2.128626 7.335955 14.520227 34 H 5.849480 4.196331 4.458593 4.074387 11.136494 35 H 7.391675 6.893304 6.574822 5.479044 10.800971 36 H 6.017843 4.873644 4.030569 2.576295 9.735614 37 H 10.051814 8.035422 8.076329 3.350236 7.729769 38 H 11.846159 9.956009 9.789012 4.091129 5.632954 39 H 13.942812 12.180176 11.882099 5.839034 3.491947 40 H 12.479181 11.273898 10.588505 4.862951 3.493083 41 H 10.062344 8.801787 8.150161 2.480963 5.648330 42 H 3.934214 3.308020 2.069235 4.966926 12.171461 43 H 4.155959 2.792344 2.085205 5.149535 12.512075 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612659 1.517840 0.000000 15 C 4.645645 4.114315 2.695744 1.577388 0.000000 16 C 5.022742 5.027755 3.891038 2.589657 1.476471 17 C 5.728366 5.713278 4.984776 3.826578 2.448482 18 C 6.292940 5.846781 5.306316 4.376083 2.812364 19 C 5.791610 4.944950 4.520748 3.905631 2.442100 20 C 4.865342 3.896888 3.187935 2.689687 1.467322 21 C 5.470361 4.785875 2.599132 1.467168 1.586473 22 C 6.606365 6.171989 3.887747 2.619464 2.679734 23 C 8.505353 8.404690 6.089231 4.792606 4.887780 24 C 8.791705 8.375991 6.050788 4.834704 4.713029 25 C 10.189131 9.646974 7.336455 6.189840 5.937994 26 C 11.279900 10.865248 8.500216 7.333212 7.179262 27 C 12.569538 12.058009 9.711214 8.584657 8.344797 28 C 12.872751 12.166305 9.906931 8.852477 8.463102 29 C 11.938177 11.099428 8.935709 7.939740 7.447839 30 C 10.575025 9.796148 7.606980 6.570268 6.118739 31 C 14.267813 13.502752 11.268996 10.247556 9.817100 32 H 1.080241 3.137408 4.463141 4.870757 5.412255 33 H 3.151316 1.079551 2.875800 4.062011 4.425183 34 H 5.110751 5.455520 4.160093 2.758283 2.217626 35 H 7.344705 6.893890 6.352799 5.386284 3.812875 36 H 5.942258 4.881180 2.756777 2.175344 2.211878 37 H 9.280257 9.329173 7.031023 5.733450 5.866067 38 H 11.216782 10.978729 8.584420 7.387143 7.378665 39 H 13.423800 12.994115 10.615882 9.476086 9.294659 40 H 12.359278 11.379022 9.330762 8.420099 7.826566 41 H 9.895982 8.990351 6.913065 5.949658 5.389095 42 H 4.146584 2.666704 1.086070 2.177751 2.915630 43 H 3.904367 3.175881 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741350 4.074375 3.659005 2.644538 22 C 3.098135 4.146478 4.665073 4.599593 3.857583 23 C 4.748972 5.607966 6.340008 6.639625 6.124037 24 C 4.809404 5.543638 5.970779 6.148826 5.719941 25 C 6.040928 6.588722 6.823551 7.025075 6.759303 26 C 7.158627 7.707397 8.051509 8.348664 8.088137 27 C 8.344279 8.780549 8.990151 9.289451 9.131969 28 C 8.571423 8.888131 8.870737 9.091458 9.043104 29 C 7.672991 7.947835 7.781661 7.900405 7.884199 30 C 6.366490 6.747141 6.681476 6.777198 6.654647 31 C 9.926315 10.165995 10.063041 10.287634 10.314575 32 H 5.547579 6.175089 6.865762 6.523172 5.705496 33 H 5.512939 6.113411 6.001628 4.919238 3.920760 34 H 1.082050 2.112245 3.396711 3.865778 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395212 4.393307 3.715556 2.709085 37 H 5.579845 6.384199 7.203215 7.608183 7.135641 38 H 7.262647 7.902404 8.425960 8.776091 8.434437 39 H 9.230062 9.676646 9.957071 10.306629 10.140552 40 H 8.130078 8.300106 7.946978 7.990538 8.072034 41 H 5.773664 6.113704 5.893157 5.864585 5.763505 42 H 4.309149 5.251117 5.278713 4.281632 2.975028 43 H 4.676246 5.872688 6.294017 5.558894 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521990 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829852 7.727398 6.620194 5.705426 4.229637 32 H 6.295446 7.319366 9.048546 9.453895 10.879172 33 H 5.003019 6.456220 8.792545 8.603239 9.779526 34 H 2.953479 3.063033 4.299730 4.663303 5.987365 35 H 4.923409 5.325340 6.754648 6.300153 6.963822 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288243 4.840317 2.737434 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744566 4.035311 2.679169 2.147681 42 H 2.758851 4.154231 6.485941 6.219236 7.373015 43 H 3.082914 4.120037 6.095583 6.159882 7.451856 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912835 13.227974 13.598344 12.712993 11.340650 33 H 11.050883 12.175502 12.169784 11.034509 9.786401 34 H 6.960551 8.219213 8.620574 7.867108 6.541921 35 H 8.145426 8.963259 8.751266 7.671500 6.704271 36 H 6.255145 7.325405 7.327905 6.258896 4.971222 37 H 2.922555 4.252530 5.282346 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613460 9.736068 9.783902 8.717534 7.449431 43 H 8.518494 9.747279 10.032376 9.151069 7.833124 31 32 33 34 35 31 C 0.000000 32 H 15.005805 0.000000 33 H 13.458538 4.166984 0.000000 34 H 10.006979 5.504095 6.080891 0.000000 35 H 9.853131 7.879732 6.995946 4.191210 0.000000 36 H 8.646042 6.865144 4.864164 3.963009 5.178549 37 H 6.621965 9.745319 9.770892 5.004841 7.558318 38 H 4.582937 11.781743 11.257361 6.905179 8.589668 39 H 2.675690 14.045570 13.147778 9.024572 9.917503 40 H 2.676309 13.174804 11.220729 8.448216 7.758614 41 H 4.595884 10.705697 8.914621 6.104872 5.946218 42 H 11.092766 5.195700 2.573313 4.785294 6.272443 43 H 11.397359 4.810912 3.530606 4.753899 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591470 2.279710 0.000000 39 H 8.314140 4.705902 2.453791 0.000000 40 H 6.590736 6.321168 4.956572 4.303199 0.000000 41 H 4.194839 4.776304 4.296273 4.955355 2.475330 42 H 2.491766 7.491310 8.824396 10.690171 8.997791 43 H 3.227702 6.971435 8.519124 10.597552 9.609816 41 42 43 41 H 0.000000 42 H 6.657783 0.000000 43 H 7.235670 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258672 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8793264650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8451782864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000016 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1357. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2513 1379. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001319 -0.000000231 -0.000000166 2 9 -0.000000245 -0.000001668 -0.000000002 3 9 -0.000001192 0.000001126 0.000000018 4 8 0.000001054 0.000000621 -0.000000163 5 1 0.000001224 0.000000732 -0.000000082 6 7 0.000000054 0.000001950 -0.000000220 7 7 0.000001042 0.000001658 -0.000000093 8 7 0.000000198 0.000001765 0.000000154 9 7 0.000000212 -0.000000225 0.000000093 10 7 -0.000000932 -0.000001993 0.000000077 11 6 0.000000595 0.000001499 -0.000000134 12 6 -0.000000284 0.000002013 0.000000216 13 6 0.000000151 0.000001700 -0.000000071 14 6 0.000000389 0.000001214 -0.000000065 15 6 -0.000000244 -0.000000043 -0.000000108 16 6 0.000000016 -0.000000394 -0.000000015 17 6 -0.000000458 -0.000000917 0.000000139 18 6 -0.000001310 -0.000000925 0.000000092 19 6 -0.000001661 -0.000000093 0.000000128 20 6 -0.000000897 0.000000472 0.000000269 21 6 -0.000000015 0.000000442 0.000000071 22 6 0.000000340 0.000000167 -0.000000094 23 6 0.000001185 -0.000000724 -0.000000122 24 6 0.000000425 -0.000000513 -0.000000119 25 6 0.000000166 -0.000000876 0.000000002 26 6 0.000000645 -0.000001205 -0.000000035 27 6 0.000000371 -0.000001489 -0.000000031 28 6 -0.000000372 -0.000001475 -0.000000005 29 6 -0.000000870 -0.000001116 0.000000108 30 6 -0.000000591 -0.000000805 0.000000068 31 6 -0.000000814 -0.000001653 0.000000151 32 1 0.000001031 0.000001455 -0.000000164 33 1 -0.000000733 0.000002413 0.000000040 34 1 0.000000594 -0.000000642 -0.000000070 35 1 -0.000001578 -0.000001368 0.000000226 36 1 -0.000000383 0.000000922 0.000000012 37 1 0.000001637 -0.000001068 -0.000000144 38 1 0.000001243 -0.000001296 -0.000000105 39 1 0.000000710 -0.000001776 -0.000000040 40 1 -0.000001482 -0.000001023 0.000000153 41 1 -0.000000939 -0.000000527 0.000000081 42 1 -0.000000277 0.000001883 0.000000018 43 1 0.000000676 0.000002014 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000047 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 124 158 DE= -3.96D-11 DEPred=-1.35D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00358 0.00514 0.00845 0.01058 0.01091 Eigenvalues --- 0.01293 0.01532 0.01622 0.01682 0.01822 Eigenvalues --- 0.01873 0.01953 0.02034 0.02072 0.02104 Eigenvalues --- 0.02128 0.02154 0.02167 0.02200 0.02212 Eigenvalues --- 0.02219 0.02247 0.02252 0.02345 0.02447 Eigenvalues --- 0.02476 0.02561 0.02624 0.02688 0.02771 Eigenvalues --- 0.03496 0.03815 0.05072 0.05302 0.05658 Eigenvalues --- 0.05862 0.06121 0.06421 0.07265 0.07592 Eigenvalues --- 0.08091 0.08368 0.09138 0.10240 0.12591 Eigenvalues --- 0.13240 0.14840 0.15721 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16015 0.16049 0.16095 Eigenvalues --- 0.16692 0.17845 0.18371 0.19960 0.21236 Eigenvalues --- 0.21978 0.22506 0.22868 0.23067 0.23888 Eigenvalues --- 0.24236 0.24352 0.24563 0.24984 0.25012 Eigenvalues --- 0.25288 0.25523 0.26007 0.27152 0.27740 Eigenvalues --- 0.28958 0.29947 0.30766 0.31228 0.32434 Eigenvalues --- 0.32809 0.33205 0.34412 0.34813 0.35025 Eigenvalues --- 0.35071 0.35233 0.35276 0.35367 0.35425 Eigenvalues --- 0.35460 0.35507 0.35622 0.35787 0.35855 Eigenvalues --- 0.35990 0.36071 0.36674 0.40657 0.41530 Eigenvalues --- 0.42509 0.42559 0.43280 0.45861 0.46592 Eigenvalues --- 0.46742 0.47841 0.48448 0.48595 0.49961 Eigenvalues --- 0.50626 0.51320 0.52000 0.52528 0.53834 Eigenvalues --- 0.54853 0.56934 0.57779 0.58247 0.61337 Eigenvalues --- 0.64805 0.67448 1.28549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.42792220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.58103656D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00001 -0.00001 2.98082 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79013 -0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 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2.10259 A63 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 -0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00000 0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 1.28508 D78 -1.87337 -0.00000 0.00000 -0.00001 -0.00001 -1.87338 D79 -2.66927 -0.00000 0.00000 -0.00001 -0.00001 -2.66928 D80 0.45546 -0.00000 0.00000 -0.00001 -0.00001 0.45545 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95250 0.00000 0.00000 0.00001 0.00001 -2.95249 D86 0.18970 0.00000 0.00000 0.00001 0.00001 0.18971 D87 0.19965 0.00000 0.00000 0.00001 0.00001 0.19966 D88 -2.94134 -0.00000 0.00000 0.00001 0.00001 -2.94133 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.838174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727172 5.241105 7.313596 2 9 0 -1.081370 8.017140 3.886884 3 9 0 3.942431 9.708332 4.066119 4 8 0 3.113866 5.632735 4.849607 5 1 0 3.282138 5.418396 3.910320 6 7 0 5.206284 7.486925 0.927410 7 7 0 4.349443 6.049161 2.434157 8 7 0 4.957300 7.084203 3.061999 9 7 0 2.067174 7.504677 8.473886 10 7 0 -0.540534 9.411090 15.373845 11 6 0 4.522864 6.339665 1.157294 12 6 0 5.457105 7.928632 2.149194 13 6 0 4.960861 7.154033 4.513256 14 6 0 3.562644 6.916487 5.053995 15 6 0 2.450265 8.030525 4.955633 16 6 0 1.092416 7.559615 4.617318 17 6 0 0.153102 8.435554 4.211285 18 6 0 0.395668 9.854132 4.353576 19 6 0 1.685378 10.264653 4.333165 20 6 0 2.693457 9.394608 4.472753 21 6 0 3.119527 7.537875 6.307034 22 6 0 2.338240 6.871705 7.369253 23 6 0 1.066889 5.465444 8.879536 24 6 0 1.345989 6.720209 9.346113 25 6 0 0.942461 7.281833 10.650001 26 6 0 0.409311 6.470507 11.659567 27 6 0 0.024156 7.012977 12.874872 28 6 0 0.174549 8.386484 13.099259 29 6 0 0.712716 9.206912 12.101784 30 6 0 1.092261 8.653152 10.889201 31 6 0 -0.220830 8.953105 14.357215 32 1 0 4.143401 5.700686 0.373307 33 1 0 5.982907 8.833420 2.414373 34 1 0 0.856105 6.508070 4.713455 35 1 0 -0.443196 10.491872 4.627536 36 1 0 3.765423 8.310132 6.711933 37 1 0 0.508820 4.673456 9.356951 38 1 0 0.301176 5.402503 11.506944 39 1 0 -0.386347 6.377565 13.651159 40 1 0 0.829850 10.270145 12.277767 41 1 0 1.509391 9.282308 10.112205 42 1 0 5.360741 8.120055 4.807272 43 1 0 5.603794 6.363914 4.908971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228444 0.000000 3 F 5.950596 5.303851 0.000000 4 O 2.854389 4.920593 4.232123 0.000000 5 H 3.745883 5.078800 4.343249 0.978016 0.000000 6 N 7.611262 6.969520 4.047650 4.816624 4.108395 7 N 5.598052 5.956264 4.027218 2.744897 1.927709 8 N 5.648612 6.165739 2.987352 2.949670 2.510125 9 N 2.566248 5.587176 5.272674 4.211309 5.162832 10 N 9.354083 11.583863 12.167579 11.763936 12.726618 11 C 6.850021 6.455387 4.488439 4.014748 3.157102 12 C 6.914207 6.766022 3.022610 4.249017 3.759433 13 C 4.685930 6.135621 2.785960 2.416375 2.488790 14 C 3.358819 4.913293 2.985722 1.375208 1.905506 15 C 3.723401 3.689831 2.415125 2.490182 2.933923 16 C 3.612245 2.338420 3.611564 2.802336 3.143174 17 C 4.722979 1.343215 4.000007 4.126667 4.357142 18 C 5.640447 2.402911 3.561379 5.045280 5.310738 19 C 5.841296 3.592405 2.339892 4.874623 5.120023 20 C 5.124029 4.060786 1.350448 3.804004 4.058710 21 C 2.868269 4.871791 3.226415 2.398683 3.203571 22 C 1.742228 5.013248 4.640105 2.912947 3.868755 23 C 1.714196 6.004394 7.031346 4.523099 5.440831 24 C 2.542474 6.113697 6.599146 4.952430 5.915339 25 C 3.988977 7.097629 7.631201 6.409298 7.373587 26 C 4.704854 8.064044 8.979248 7.375096 8.331320 27 C 6.080096 9.111227 10.010591 8.709549 9.670590 28 C 6.765939 9.304924 9.876327 9.180385 10.144124 29 C 6.299483 8.492285 8.674929 8.434118 9.383755 30 C 4.982983 7.359458 7.469358 7.048865 7.997748 31 C 8.196720 10.547246 11.126984 10.608471 11.571627 32 H 7.363219 6.708905 5.453299 4.593672 3.651291 33 H 7.417439 7.262135 2.767178 4.940258 4.603738 34 H 3.020711 2.591200 4.492898 2.425332 2.778138 35 H 6.284581 2.660852 4.490306 6.026045 6.335035 36 H 3.733014 5.617664 2.997770 3.325844 4.055211 37 H 2.445793 6.605343 8.070475 5.293641 6.157273 38 H 4.432119 8.173926 9.336207 7.230793 8.160580 39 H 6.776666 9.925338 11.032013 9.501241 10.452833 40 H 7.123161 8.895826 8.799713 9.049854 9.978344 41 H 4.920463 6.860563 6.531182 6.602171 7.519030 42 H 5.269995 6.508341 2.254669 3.352164 3.524780 43 H 4.697991 6.961985 3.828271 2.595744 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173349 6.618580 6.149646 0.000000 10 N 15.666136 14.235517 13.682914 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805138 15.400713 12 C 1.323168 2.200120 1.340179 7.188400 14.596601 13 C 3.609618 2.432535 1.452941 4.917617 12.381924 14 C 4.478354 2.869644 2.437466 3.778631 11.382373 15 C 4.910980 3.726998 3.281249 3.577901 10.926572 16 C 5.526719 4.201891 4.193132 3.978227 11.036184 17 C 6.100688 5.144155 5.121262 4.764449 11.226555 18 C 6.362729 5.813287 5.490826 5.028999 11.068834 19 C 5.631316 5.336088 4.736728 4.990872 11.295125 20 C 4.745842 4.253254 3.528906 4.469131 11.370698 21 C 5.770399 4.327601 3.756791 2.409107 9.955503 22 C 7.078243 5.392281 5.045500 1.301669 8.877460 23 C 9.190065 7.256638 7.183273 2.307292 7.767109 24 C 9.293240 7.566121 7.257007 1.377055 6.865374 25 C 10.618429 8.979259 8.586953 2.459699 5.389593 26 C 11.799291 10.040437 9.745717 3.737190 4.831676 27 C 13.031536 11.342203 10.983326 4.876922 3.509229 28 C 13.201571 11.689192 11.194518 5.074809 2.595169 29 C 12.166230 10.800935 10.209805 4.230108 3.509801 30 C 10.840782 9.427500 8.869341 2.846612 4.832445 31 C 14.558947 13.095022 12.565338 6.476610 1.159956 32 H 2.151139 2.100236 3.131392 8.554792 16.146903 33 H 2.151106 3.228110 2.128627 7.335953 14.520223 34 H 5.849475 4.196333 4.458591 4.074403 11.136518 35 H 7.391703 6.893328 6.574836 5.479024 10.800959 36 H 6.017845 4.873647 4.030570 2.576292 9.735609 37 H 10.051813 8.035423 8.076329 3.350236 7.729769 38 H 11.846157 9.956008 9.789009 4.091127 5.632954 39 H 13.942812 12.180176 11.882096 5.839033 3.491947 40 H 12.479187 11.273903 10.588506 4.862952 3.493082 41 H 10.062350 8.801792 8.150162 2.480964 5.648330 42 H 3.934214 3.308021 2.069235 4.966924 12.171454 43 H 4.155959 2.792341 2.085204 5.149528 12.512059 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612657 1.517839 0.000000 15 C 4.645649 4.114313 2.695742 1.577385 0.000000 16 C 5.022750 5.027755 3.891040 2.589658 1.476471 17 C 5.728389 5.713287 4.984780 3.826579 2.448482 18 C 6.292968 5.846794 5.306319 4.376081 2.812363 19 C 5.791633 4.944962 4.520749 3.905629 2.442098 20 C 4.865355 3.896892 3.187936 2.689686 1.467323 21 C 5.470364 4.785875 2.599132 1.467168 1.586474 22 C 6.606367 6.171988 3.887746 2.619464 2.679735 23 C 8.505354 8.404689 6.089232 4.792607 4.887779 24 C 8.791707 8.375990 6.050786 4.834705 4.713032 25 C 10.189134 9.646973 7.336451 6.189840 5.938000 26 C 11.279901 10.865246 8.500211 7.333212 7.179268 27 C 12.569540 12.058007 9.711208 8.584656 8.344804 28 C 12.872756 12.166304 9.906925 8.852477 8.463110 29 C 11.938183 11.099428 8.935704 7.939740 7.447848 30 C 10.575030 9.796148 7.606977 6.570268 6.118747 31 C 14.267817 13.502751 11.268989 10.247556 9.817110 32 H 1.080241 3.137409 4.463142 4.870759 5.412261 33 H 3.151316 1.079551 2.875801 4.062008 4.425178 34 H 5.110750 5.455514 4.160093 2.758284 2.217627 35 H 7.344737 6.893905 6.352799 5.386279 3.812872 36 H 5.942261 4.881180 2.756777 2.175344 2.211879 37 H 9.280257 9.329173 7.031025 5.733451 5.866066 38 H 11.216781 10.978726 8.584415 7.387142 7.378669 39 H 13.423801 12.994112 10.615875 9.476085 9.294666 40 H 12.359286 11.379023 9.330758 8.420099 7.826576 41 H 9.895989 8.990352 6.913062 5.949659 5.389104 42 H 4.146585 2.666704 1.086070 2.177751 2.915629 43 H 3.904366 3.175883 1.092813 2.119590 3.567143 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783806 2.389211 1.353623 0.000000 20 C 2.439555 2.727922 2.346317 1.338912 0.000000 21 C 2.639089 3.741346 4.074365 3.658997 2.644537 22 C 3.098136 4.146470 4.665058 4.599582 3.857581 23 C 4.748969 5.607952 6.339987 6.639610 6.124033 24 C 4.809408 5.543631 5.970763 6.148814 5.719940 25 C 6.040937 6.588720 6.823539 7.025066 6.759305 26 C 7.158635 7.707397 8.051498 8.348656 8.088139 27 C 8.344290 8.780551 8.990142 9.289445 9.131973 28 C 8.571436 8.888136 8.870730 9.091453 9.043109 29 C 7.673004 7.947839 7.781654 7.900400 7.884205 30 C 6.366501 6.747142 6.681466 6.777191 6.654651 31 C 9.926330 10.166001 10.063037 10.287631 10.314581 32 H 5.547590 6.175116 6.865796 6.523200 5.705510 33 H 5.512934 6.113413 6.001633 4.919242 3.920757 34 H 1.082050 2.112245 3.396711 3.865776 3.430146 35 H 3.310036 2.181119 1.088787 2.160812 3.326641 36 H 3.477880 4.395206 4.393294 3.715545 2.709082 37 H 5.579840 6.384183 7.203192 7.608166 7.135636 38 H 7.262653 7.902402 8.425948 8.776081 8.434438 39 H 9.230074 9.676649 9.957063 10.306624 10.140555 40 H 8.130092 8.300111 7.946973 7.990535 8.072040 41 H 5.773675 6.113704 5.893146 5.864578 5.763509 42 H 4.309150 5.251119 5.278713 4.281631 2.975027 43 H 4.676247 5.872691 6.294018 5.558893 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093780 4.721072 3.028388 2.508343 1.400615 27 C 7.279652 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521990 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829852 7.727398 6.620194 5.705426 4.229637 32 H 6.295450 7.319368 9.048546 9.453898 10.879177 33 H 5.003018 6.456219 8.792544 8.603237 9.779524 34 H 2.953484 3.063041 4.299736 4.663316 5.987383 35 H 4.923394 5.325318 6.754616 6.300126 6.963798 36 H 1.085130 2.130256 4.480272 3.914131 4.953271 37 H 4.931803 3.482818 1.080098 2.211372 2.943408 38 H 6.288241 4.840317 2.737435 2.738096 2.162747 39 H 8.220319 6.865121 5.070725 4.653150 3.404464 40 H 6.953961 6.157771 5.889764 4.632822 3.404749 41 H 4.484965 3.744567 4.035311 2.679169 2.147681 42 H 2.758852 4.154232 6.485943 6.219235 7.373012 43 H 3.082912 4.120034 6.095583 6.159877 7.451847 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912838 13.227978 13.598351 12.713001 11.340658 33 H 11.050880 12.175498 12.169780 11.034507 9.786399 34 H 6.960569 8.219233 8.620596 7.867129 6.541940 35 H 8.145404 8.963240 8.751249 7.671482 6.704250 36 H 6.255141 7.325401 7.327901 6.258892 4.971219 37 H 2.922556 4.252531 5.282346 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613456 9.736063 9.783896 8.717529 7.449428 43 H 8.518484 9.747267 10.032363 9.151057 7.833115 31 32 33 34 35 31 C 0.000000 32 H 15.005813 0.000000 33 H 13.458534 4.166984 0.000000 34 H 10.007002 5.504095 6.080882 0.000000 35 H 9.853116 7.879771 6.995952 4.191210 0.000000 36 H 8.646037 6.865148 4.864163 3.963013 5.178530 37 H 6.621965 9.745319 9.770891 5.004845 7.558285 38 H 4.582937 11.781743 11.257357 6.905195 8.589646 39 H 2.675690 14.045573 13.147774 9.024593 9.917485 40 H 2.676309 13.174815 11.220727 8.448238 7.758598 41 H 4.595884 10.705706 8.914620 6.104890 5.946195 42 H 11.092760 5.195701 2.573314 4.785295 6.272440 43 H 11.397345 4.810911 3.530610 4.753899 7.327027 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591467 2.279714 0.000000 39 H 8.314136 4.705904 2.453791 0.000000 40 H 6.590732 6.321167 4.956572 4.303199 0.000000 41 H 4.194836 4.776302 4.296273 4.955355 2.475330 42 H 2.491767 7.491313 8.824392 10.690165 8.997786 43 H 3.227700 6.971437 8.519114 10.597538 9.609804 41 42 43 41 H 0.000000 42 H 6.657781 0.000000 43 H 7.235662 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258669 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8791896461 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8450414713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000019 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3450 2681. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2870 571. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 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 0.000001435 -0.000000369 -0.000000054 2 9 -0.000000216 -0.000001646 0.000000064 3 9 -0.000001146 0.000001185 0.000000184 4 8 0.000001156 0.000000646 -0.000000115 5 1 0.000001165 0.000000916 -0.000000024 6 7 -0.000000177 0.000002198 0.000000128 7 7 0.000000648 0.000001268 -0.000000094 8 7 0.000000312 0.000001820 -0.000000156 9 7 -0.000000060 -0.000000035 -0.000000050 10 7 -0.000001068 -0.000001887 0.000000141 11 6 0.000000827 0.000001738 -0.000000026 12 6 0.000000033 0.000001994 -0.000000283 13 6 0.000000282 0.000001767 -0.000000035 14 6 0.000000257 0.000000313 -0.000000018 15 6 -0.000000168 0.000000640 0.000000132 16 6 0.000000002 -0.000000552 0.000000092 17 6 -0.000000594 -0.000001046 0.000000007 18 6 -0.000001174 -0.000000786 0.000000099 19 6 -0.000001426 -0.000000114 0.000000106 20 6 -0.000001233 0.000000315 0.000000029 21 6 0.000000051 0.000000671 -0.000000225 22 6 0.000000327 0.000000047 0.000000035 23 6 0.000001199 -0.000000721 -0.000000125 24 6 0.000000573 -0.000000634 -0.000000005 25 6 0.000000212 -0.000000865 -0.000000016 26 6 0.000000675 -0.000001272 -0.000000070 27 6 0.000000289 -0.000001513 0.000000036 28 6 -0.000000462 -0.000001404 0.000000054 29 6 -0.000000885 -0.000001021 0.000000094 30 6 -0.000000560 -0.000000832 0.000000054 31 6 -0.000000634 -0.000001837 0.000000003 32 1 0.000001003 0.000001466 -0.000000036 33 1 -0.000000687 0.000002315 0.000000084 34 1 0.000000594 -0.000000604 -0.000000015 35 1 -0.000001688 -0.000001341 0.000000077 36 1 -0.000000417 0.000000889 0.000000075 37 1 0.000001653 -0.000001028 -0.000000158 38 1 0.000001240 -0.000001257 -0.000000102 39 1 0.000000692 -0.000001766 -0.000000079 40 1 -0.000001483 -0.000001043 0.000000139 41 1 -0.000000917 -0.000000541 0.000000110 42 1 -0.000000319 0.000001899 0.000000012 43 1 0.000000688 0.000002028 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002315 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000078 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 124 159 DE= 4.14D-11 DEPred=-9.84D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00393 0.00516 0.00845 0.01074 0.01094 Eigenvalues --- 0.01298 0.01531 0.01621 0.01681 0.01822 Eigenvalues --- 0.01877 0.01954 0.02038 0.02073 0.02104 Eigenvalues --- 0.02129 0.02155 0.02168 0.02200 0.02213 Eigenvalues --- 0.02218 0.02246 0.02265 0.02339 0.02442 Eigenvalues --- 0.02472 0.02560 0.02620 0.02690 0.02761 Eigenvalues --- 0.03508 0.03866 0.05052 0.05304 0.05743 Eigenvalues --- 0.05814 0.06207 0.06342 0.07194 0.07568 Eigenvalues --- 0.08075 0.08367 0.09137 0.10239 0.12601 Eigenvalues --- 0.13189 0.14861 0.15729 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16015 0.16050 0.16097 Eigenvalues --- 0.16715 0.17840 0.18376 0.20002 0.21288 Eigenvalues --- 0.21977 0.22505 0.22869 0.23068 0.23889 Eigenvalues --- 0.24235 0.24344 0.24564 0.24984 0.25014 Eigenvalues --- 0.25278 0.25489 0.26005 0.27123 0.27753 Eigenvalues --- 0.28879 0.29950 0.30783 0.31238 0.32432 Eigenvalues --- 0.32855 0.33223 0.34410 0.34811 0.35022 Eigenvalues --- 0.35068 0.35234 0.35265 0.35366 0.35425 Eigenvalues --- 0.35456 0.35507 0.35623 0.35786 0.35817 Eigenvalues --- 0.35990 0.36072 0.36719 0.40624 0.41465 Eigenvalues --- 0.42509 0.42557 0.43216 0.45859 0.46591 Eigenvalues --- 0.46736 0.47845 0.48449 0.48597 0.49960 Eigenvalues --- 0.50626 0.51321 0.51989 0.52531 0.53783 Eigenvalues --- 0.54857 0.56931 0.57642 0.58217 0.61337 Eigenvalues --- 0.64799 0.67261 1.28559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.15680438D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.93121353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98082 0.00000 0.00000 0.00001 0.00001 2.98083 R22 2.77255 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 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2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 A46 2.12869 0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 -0.00000 0.00000 0.00000 0.00000 1.92618 A48 1.94702 0.00000 0.00000 -0.00000 -0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 0.00000 0.00000 0.00000 0.00000 1.93173 A53 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 -0.00000 0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 -0.00000 0.00000 0.00000 0.00000 2.20778 A58 2.11815 -0.00000 0.00000 0.00000 0.00000 2.11815 A59 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 -0.00000 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-0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.940394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727207 5.241090 7.313614 2 9 0 -1.081358 8.017137 3.886886 3 9 0 3.942449 9.708327 4.066146 4 8 0 3.113867 5.632730 4.849608 5 1 0 3.282125 5.418400 3.910317 6 7 0 5.206257 7.486944 0.927403 7 7 0 4.349410 6.049179 2.434146 8 7 0 4.957288 7.084206 3.061991 9 7 0 2.067184 7.504672 8.473891 10 7 0 -0.540577 9.411105 15.373825 11 6 0 4.522823 6.339691 1.157285 12 6 0 5.457096 7.928636 2.149189 13 6 0 4.960863 7.154023 4.513249 14 6 0 3.562650 6.916479 5.053999 15 6 0 2.450273 8.030525 4.955648 16 6 0 1.092423 7.559616 4.617337 17 6 0 0.153113 8.435552 4.211287 18 6 0 0.395681 9.854131 4.353561 19 6 0 1.685393 10.264652 4.333157 20 6 0 2.693468 9.394605 4.472763 21 6 0 3.119542 7.537866 6.307040 22 6 0 2.338258 6.871696 7.369263 23 6 0 1.066921 5.465430 8.879551 24 6 0 1.346005 6.720202 9.346122 25 6 0 0.942467 7.281830 10.650005 26 6 0 0.409309 6.470507 11.659569 27 6 0 0.024143 7.012982 12.874868 28 6 0 0.174532 8.386490 13.099251 29 6 0 0.712707 9.206915 12.101778 30 6 0 1.092263 8.653150 10.889200 31 6 0 -0.220860 8.953115 14.357201 32 1 0 4.143344 5.700725 0.373296 33 1 0 5.982914 8.833415 2.414372 34 1 0 0.856107 6.508073 4.713487 35 1 0 -0.443185 10.491876 4.627503 36 1 0 3.765444 8.310119 6.711939 37 1 0 0.508859 4.673439 9.356970 38 1 0 0.301176 5.402503 11.506949 39 1 0 -0.386367 6.377573 13.651154 40 1 0 0.829838 10.270149 12.277757 41 1 0 1.509399 9.282303 10.112205 42 1 0 5.360750 8.120042 4.807269 43 1 0 5.603796 6.363898 4.908952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228474 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854388 4.920583 4.232122 0.000000 5 H 3.745883 5.078776 4.343246 0.978016 0.000000 6 N 7.611264 6.969486 4.047649 4.816627 4.108398 7 N 5.598050 5.956220 4.027209 2.744896 1.927709 8 N 5.648610 6.165716 2.987346 2.949671 2.510127 9 N 2.566248 5.587177 5.272658 4.211310 5.162830 10 N 9.354083 11.583840 12.167557 11.763937 12.726616 11 C 6.850021 6.455339 4.488432 4.014748 3.157103 12 C 6.914208 6.766004 3.022612 4.249020 3.759436 13 C 4.685925 6.135612 2.785954 2.416375 2.488791 14 C 3.358816 4.913289 2.985719 1.375207 1.905504 15 C 3.723409 3.689830 2.415124 2.490185 2.933921 16 C 3.612261 2.338420 3.611567 2.802333 3.143163 17 C 4.723007 1.343215 4.000011 4.126660 4.357121 18 C 5.640481 2.402911 3.561379 5.045277 5.310719 19 C 5.841322 3.592407 2.339892 4.874624 5.120010 20 C 5.124039 4.060786 1.350449 3.804004 4.058702 21 C 2.868270 4.871797 3.226404 2.398684 3.203569 22 C 1.742228 5.013258 4.640095 2.912948 3.868754 23 C 1.714196 6.004416 7.031338 4.523099 5.440830 24 C 2.542474 6.113704 6.599133 4.952430 5.915338 25 C 3.988977 7.097627 7.631184 6.409298 7.373585 26 C 4.704854 8.064041 8.979233 7.375098 8.331321 27 C 6.080096 9.111217 10.010574 8.709551 9.670590 28 C 6.765939 9.304910 9.876307 9.180386 10.144121 29 C 6.299484 8.492272 8.674908 8.434117 9.383751 30 C 4.982983 7.359452 7.469338 7.048864 7.997744 31 C 8.196720 10.547227 11.126962 10.608472 11.571625 32 H 7.363219 6.708844 5.453291 4.593672 3.651291 33 H 7.417439 7.262131 2.767188 4.940262 4.603742 34 H 3.020716 2.591199 4.492903 2.425331 2.778134 35 H 6.284628 2.660848 4.490306 6.026047 6.335017 36 H 3.733010 5.617673 2.997755 3.325844 4.055209 37 H 2.445793 6.605371 8.070468 5.293640 6.157272 38 H 4.432119 8.173926 9.336195 7.230797 8.160584 39 H 6.776666 9.925326 11.031996 9.501244 10.452834 40 H 7.123161 8.895811 8.799690 9.049853 9.978338 41 H 4.920463 6.860559 6.531160 6.602168 7.519024 42 H 5.269987 6.508337 2.254661 3.352163 3.524780 43 H 4.697983 6.961975 3.828264 2.595742 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173344 6.618575 6.149646 0.000000 10 N 15.666128 14.235512 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400702 12 C 1.323167 2.200120 1.340179 7.188401 14.596602 13 C 3.609618 2.432535 1.452941 4.917623 12.381937 14 C 4.478355 2.869639 2.437466 3.778631 11.382374 15 C 4.910976 3.726987 3.281247 3.577892 10.926554 16 C 5.526709 4.201869 4.193124 3.978214 11.036156 17 C 6.100656 5.144115 5.121241 4.764451 11.226538 18 C 6.362685 5.813243 5.490801 5.029015 11.068833 19 C 5.631279 5.336051 4.736707 4.990884 11.295124 20 C 4.745825 4.253232 3.528895 4.469127 11.370684 21 C 5.770395 4.327595 3.756789 2.409108 9.955505 22 C 7.078241 5.392276 5.045499 1.301669 8.877460 23 C 9.190064 7.256635 7.183272 2.307292 7.767109 24 C 9.293237 7.566117 7.257007 1.377055 6.865374 25 C 10.618425 8.979255 8.586954 2.459699 5.389593 26 C 11.799289 10.040435 9.745721 3.737191 4.831676 27 C 13.031533 11.342201 10.983330 4.876923 3.509229 28 C 13.201565 11.689187 11.194520 5.074810 2.595169 29 C 12.166221 10.800927 10.209804 4.230107 3.509801 30 C 10.840773 9.427492 8.869340 2.846610 4.832445 31 C 14.558939 13.095016 12.565341 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554782 16.146885 33 H 2.151106 3.228110 2.128626 7.335957 14.520229 34 H 5.849480 4.196325 4.458592 4.074378 11.136477 35 H 7.391653 6.893282 6.574811 5.479054 10.800971 36 H 6.017841 4.873641 4.030567 2.576297 9.735618 37 H 10.051813 8.035421 8.076328 3.350236 7.729769 38 H 11.846159 9.956010 9.789015 4.091130 5.632954 39 H 13.942810 12.180176 11.882102 5.839034 3.491947 40 H 12.479175 11.273893 10.588504 4.862951 3.493083 41 H 10.062338 8.801781 8.150158 2.480962 5.648330 42 H 3.934214 3.308020 2.069235 4.966927 12.171466 43 H 4.155959 2.792346 2.085205 5.149541 12.512088 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612659 1.517840 0.000000 15 C 4.645638 4.114314 2.695744 1.577389 0.000000 16 C 5.022731 5.027753 3.891037 2.589657 1.476471 17 C 5.728345 5.713270 4.984773 3.826577 2.448482 18 C 6.292915 5.846769 5.306314 4.376083 2.812365 19 C 5.791588 4.944940 4.520746 3.905633 2.442101 20 C 4.865330 3.896884 3.187934 2.689687 1.467322 21 C 5.470357 4.785874 2.599132 1.467167 1.586472 22 C 6.606363 6.171989 3.887747 2.619463 2.679733 23 C 8.505351 8.404690 6.089231 4.792605 4.887780 24 C 8.791701 8.375991 6.050790 4.834704 4.713026 25 C 10.189127 9.646974 7.336458 6.189840 5.937989 26 C 11.279898 10.865249 8.500219 7.333213 7.179258 27 C 12.569535 12.058010 9.711219 8.584657 8.344791 28 C 12.872746 12.166305 9.906935 8.852478 8.463095 29 C 11.938170 11.099426 8.935713 7.939740 7.447832 30 C 10.575018 9.796146 7.606983 6.570267 6.118732 31 C 14.267807 13.502752 11.269001 10.247556 9.817093 32 H 1.080241 3.137408 4.463141 4.870754 5.412246 33 H 3.151316 1.079551 2.875800 4.062012 4.425186 34 H 5.110747 5.455522 4.160092 2.758282 2.217626 35 H 7.344677 6.893878 6.352798 5.386286 3.812876 36 H 5.942255 4.881178 2.756777 2.175344 2.211878 37 H 9.280256 9.329173 7.031022 5.733449 5.866068 38 H 11.216781 10.978731 8.584425 7.387145 7.378662 39 H 13.423798 12.994116 10.615887 9.476087 9.294654 40 H 12.359270 11.379020 9.330766 8.420098 7.826558 41 H 9.895974 8.990348 6.913067 5.949657 5.389088 42 H 4.146584 2.666704 1.086070 2.177751 2.915632 43 H 3.904369 3.175881 1.092814 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639087 3.741353 4.074381 3.659010 2.644539 22 C 3.098134 4.146482 4.665081 4.599599 3.857583 23 C 4.748972 5.607973 6.340020 6.639634 6.124039 24 C 4.809400 5.543640 5.970786 6.148831 5.719939 25 C 6.040922 6.588721 6.823556 7.025078 6.759300 26 C 7.158620 7.707395 8.051513 8.348667 8.088134 27 C 8.344271 8.780545 8.990152 9.289453 9.131965 28 C 8.571413 8.888125 8.870737 9.091457 9.043098 29 C 7.672981 7.947829 7.781662 7.900405 7.884193 30 C 6.366481 6.747138 6.681479 6.777200 6.654642 31 C 9.926304 10.165987 10.063040 10.287632 10.314569 32 H 5.547565 6.175062 6.865731 6.523147 5.705482 33 H 5.512941 6.113410 6.001623 4.919234 3.920760 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395216 4.393315 3.715563 2.709086 37 H 5.579847 6.384207 7.203227 7.608192 7.135643 38 H 7.262642 7.902404 8.425965 8.776094 8.434435 39 H 9.230054 9.676642 9.957072 10.306630 10.140548 40 H 8.130066 8.300099 7.946977 7.990536 8.072027 41 H 5.773656 6.113700 5.893160 5.864587 5.763500 42 H 4.309149 5.251117 5.278714 4.281634 2.975029 43 H 4.676245 5.872685 6.294017 5.558894 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270228 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133216 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295441 7.319362 9.048543 9.453890 10.879166 33 H 5.003020 6.456221 8.792545 8.603240 9.779527 34 H 2.953476 3.063028 4.299726 4.663293 5.987354 35 H 4.923417 5.325352 6.754665 6.300166 6.963832 36 H 1.085130 2.130257 4.480271 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737434 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758850 4.154231 6.485940 6.219237 7.373017 43 H 3.082916 4.120039 6.095584 6.159887 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454159 3.720390 32 H 11.912831 13.227968 13.598336 12.712983 11.340641 33 H 11.050885 12.175504 12.169785 11.034510 9.786402 34 H 6.960539 8.219200 8.620559 7.867093 6.541908 35 H 8.145435 8.963265 8.751271 7.671506 6.704279 36 H 6.255147 7.325408 7.327908 6.258899 4.971225 37 H 2.922554 4.252530 5.282346 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736072 9.783906 8.717537 7.449434 43 H 8.518503 9.747290 10.032387 9.151079 7.833133 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006963 5.504089 6.080895 0.000000 35 H 9.853133 7.879698 6.995940 4.191209 0.000000 36 H 8.646045 6.865140 4.864163 3.963006 5.178560 37 H 6.621965 9.745317 9.770892 5.004838 7.558337 38 H 4.582937 11.781741 11.257364 6.905170 8.589678 39 H 2.675690 14.045566 13.147781 9.024559 9.917509 40 H 2.676309 13.174792 11.220729 8.448200 7.758617 41 H 4.595884 10.705686 8.914621 6.104859 5.946226 42 H 11.092771 5.195700 2.573314 4.785295 6.272446 43 H 11.397371 4.810914 3.530605 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591472 2.279709 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590739 6.321169 4.956572 4.303199 0.000000 41 H 4.194841 4.776304 4.296273 4.955355 2.475330 42 H 2.491766 7.491308 8.824399 10.690175 8.997795 43 H 3.227705 6.971435 8.519133 10.597563 9.609826 41 42 43 41 H 0.000000 42 H 6.657785 0.000000 43 H 7.235677 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797692957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456211048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000033 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3131 1139. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001355 -0.000000178 -0.000000129 2 9 -0.000000349 -0.000001692 0.000000012 3 9 -0.000001258 0.000001183 0.000000092 4 8 0.000000993 0.000000614 0.000000070 5 1 0.000001235 0.000000663 -0.000000275 6 7 -0.000000011 0.000001986 -0.000000201 7 7 0.000001086 0.000001641 -0.000000132 8 7 0.000000222 0.000001780 0.000000016 9 7 0.000000154 -0.000000229 0.000000014 10 7 -0.000000859 -0.000002031 0.000000080 11 6 0.000000730 0.000001382 -0.000000124 12 6 -0.000000306 0.000002060 0.000000321 13 6 0.000000103 0.000001640 -0.000000022 14 6 0.000000406 0.000001574 0.000000006 15 6 -0.000000399 -0.000000162 -0.000000170 16 6 0.000000056 -0.000000388 -0.000000069 17 6 -0.000000284 -0.000000917 0.000000082 18 6 -0.000001438 -0.000000957 0.000000173 19 6 -0.000001506 -0.000000108 0.000000229 20 6 -0.000000872 0.000000447 0.000000065 21 6 -0.000000041 0.000000378 0.000000236 22 6 0.000000469 0.000000133 -0.000000160 23 6 0.000001048 -0.000000663 -0.000000155 24 6 0.000000530 -0.000000585 -0.000000003 25 6 0.000000171 -0.000000892 0.000000020 26 6 0.000000626 -0.000001180 -0.000000057 27 6 0.000000402 -0.000001522 -0.000000070 28 6 -0.000000340 -0.000001485 0.000000024 29 6 -0.000000883 -0.000001118 0.000000083 30 6 -0.000000609 -0.000000805 0.000000048 31 6 -0.000000910 -0.000001578 0.000000184 32 1 0.000001062 0.000001435 -0.000000175 33 1 -0.000000765 0.000002416 0.000000005 34 1 0.000000602 -0.000000602 -0.000000088 35 1 -0.000001585 -0.000001329 0.000000240 36 1 -0.000000391 0.000000900 -0.000000033 37 1 0.000001607 -0.000001077 -0.000000141 38 1 0.000001246 -0.000001307 -0.000000110 39 1 0.000000726 -0.000001789 -0.000000020 40 1 -0.000001473 -0.000001014 0.000000156 41 1 -0.000000947 -0.000000524 0.000000074 42 1 -0.000000280 0.000001870 0.000000018 43 1 0.000000678 0.000002030 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000100 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 124 160 DE= -2.27D-11 DEPred=-2.94D-11 R= 7.73D-01 Trust test= 7.73D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00398 0.00546 0.00845 0.01065 0.01092 Eigenvalues --- 0.01295 0.01546 0.01624 0.01686 0.01822 Eigenvalues --- 0.01875 0.01953 0.02036 0.02072 0.02104 Eigenvalues --- 0.02129 0.02155 0.02168 0.02200 0.02212 Eigenvalues --- 0.02220 0.02248 0.02256 0.02345 0.02450 Eigenvalues --- 0.02485 0.02565 0.02626 0.02687 0.02783 Eigenvalues --- 0.03475 0.03824 0.05020 0.05303 0.05613 Eigenvalues --- 0.05847 0.06146 0.06426 0.07223 0.07586 Eigenvalues --- 0.08100 0.08371 0.09141 0.10244 0.12594 Eigenvalues --- 0.13311 0.14835 0.15716 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16016 0.16049 0.16096 Eigenvalues --- 0.16680 0.17847 0.18361 0.19965 0.21229 Eigenvalues --- 0.21978 0.22510 0.22868 0.23068 0.23890 Eigenvalues --- 0.24243 0.24358 0.24564 0.24984 0.25012 Eigenvalues --- 0.25305 0.25568 0.26011 0.27189 0.27739 Eigenvalues --- 0.28966 0.29931 0.30764 0.31196 0.32438 Eigenvalues --- 0.32756 0.33204 0.34410 0.34813 0.35022 Eigenvalues --- 0.35069 0.35232 0.35279 0.35368 0.35425 Eigenvalues --- 0.35460 0.35506 0.35623 0.35787 0.35879 Eigenvalues --- 0.35989 0.36071 0.36654 0.40669 0.41472 Eigenvalues --- 0.42508 0.42558 0.43295 0.45862 0.46591 Eigenvalues --- 0.46740 0.47843 0.48448 0.48598 0.49963 Eigenvalues --- 0.50602 0.51296 0.51977 0.52538 0.53839 Eigenvalues --- 0.54856 0.56929 0.57800 0.58213 0.61330 Eigenvalues --- 0.64788 0.67525 1.28542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.66181879D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.97646964D-03 Quartic linear search produced a step of -0.27599. Iteration 1 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 -0.00000 0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 -0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 -0.00000 0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 -0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 -0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 -0.00000 0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 -0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 -0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 0.00000 1.92611 A13 2.21296 -0.00000 -0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 -0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 -0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 -0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 0.00000 1.87528 A20 1.90546 0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 -0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 -0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 -0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13400 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 -0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 -0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 -0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.409098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727200 5.241091 7.313611 2 9 0 -1.081359 8.017137 3.886882 3 9 0 3.942447 9.708332 4.066156 4 8 0 3.113865 5.632731 4.849606 5 1 0 3.282125 5.418399 3.910316 6 7 0 5.206261 7.486942 0.927404 7 7 0 4.349423 6.049172 2.434147 8 7 0 4.957289 7.084206 3.061992 9 7 0 2.067181 7.504671 8.473889 10 7 0 -0.540563 9.411104 15.373829 11 6 0 4.522838 6.339683 1.157285 12 6 0 5.457092 7.928639 2.149189 13 6 0 4.960862 7.154025 4.513249 14 6 0 3.562648 6.916481 5.053997 15 6 0 2.450270 8.030526 4.955647 16 6 0 1.092421 7.559616 4.617334 17 6 0 0.153111 8.435553 4.211284 18 6 0 0.395679 9.854132 4.353562 19 6 0 1.685390 10.264653 4.333160 20 6 0 2.693465 9.394606 4.472766 21 6 0 3.119539 7.537866 6.307039 22 6 0 2.338255 6.871696 7.369261 23 6 0 1.066912 5.465432 8.879548 24 6 0 1.346000 6.720202 9.346120 25 6 0 0.942465 7.281830 10.650003 26 6 0 0.409309 6.470507 11.659569 27 6 0 0.024146 7.012982 12.874869 28 6 0 0.174537 8.386489 13.099252 29 6 0 0.712709 9.206915 12.101778 30 6 0 1.092262 8.653150 10.889199 31 6 0 -0.220851 8.953115 14.357204 32 1 0 4.143367 5.700711 0.373296 33 1 0 5.982900 8.833423 2.414372 34 1 0 0.856105 6.508074 4.713483 35 1 0 -0.443188 10.491875 4.627505 36 1 0 3.765441 8.310118 6.711938 37 1 0 0.508848 4.673442 9.356966 38 1 0 0.301175 5.402503 11.506949 39 1 0 -0.386362 6.377573 13.651156 40 1 0 0.829841 10.270148 12.277758 41 1 0 1.509397 9.282303 10.112203 42 1 0 5.360748 8.120043 4.807270 43 1 0 5.603794 6.363899 4.908953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228472 0.000000 3 F 5.950591 5.303858 0.000000 4 O 2.854390 4.920583 4.232123 0.000000 5 H 3.745885 5.078778 4.343252 0.978016 0.000000 6 N 7.611265 6.969490 4.047662 4.816626 4.108398 7 N 5.598056 5.956235 4.027225 2.744899 1.927712 8 N 5.648612 6.165718 2.987355 2.949671 2.510127 9 N 2.566248 5.587179 5.272652 4.211311 5.162831 10 N 9.354083 11.583849 12.167547 11.763937 12.726617 11 C 6.850026 6.455353 4.488450 4.014750 3.157105 12 C 6.914208 6.766000 3.022618 4.249019 3.759435 13 C 4.685927 6.135612 2.785955 2.416375 2.488791 14 C 3.358818 4.913289 2.985718 1.375207 1.905505 15 C 3.723409 3.689830 2.415124 2.490185 2.933924 16 C 3.612260 2.338420 3.611568 2.802333 3.143166 17 C 4.723005 1.343215 4.000012 4.126660 4.357124 18 C 5.640478 2.402911 3.561380 5.045277 5.310722 19 C 5.841320 3.592408 2.339892 4.874624 5.120014 20 C 5.124038 4.060786 1.350449 3.804004 4.058706 21 C 2.868270 4.871797 3.226401 2.398683 3.203570 22 C 1.742228 5.013259 4.640091 2.912948 3.868755 23 C 1.714196 6.004414 7.031333 4.523101 5.440832 24 C 2.542474 6.113705 6.599127 4.952431 5.915339 25 C 3.988977 7.097630 7.631176 6.409299 7.373587 26 C 4.704854 8.064045 8.979226 7.375099 8.331322 27 C 6.080097 9.111222 10.010565 8.709552 9.670591 28 C 6.765939 9.304916 9.876297 9.180387 10.144123 29 C 6.299483 8.492277 8.674898 8.434117 9.383752 30 C 4.982983 7.359455 7.469329 7.048864 7.997745 31 C 8.196720 10.547235 11.126952 10.608473 11.571626 32 H 7.363226 6.708866 5.453312 4.593675 3.651294 33 H 7.417438 7.262119 2.767183 4.940259 4.603740 34 H 3.020715 2.591199 4.492905 2.425332 2.778137 35 H 6.284623 2.660848 4.490306 6.026046 6.335020 36 H 3.733011 5.617673 2.997748 3.325843 4.055209 37 H 2.445793 6.605367 8.070464 5.293642 6.157275 38 H 4.432119 8.173930 9.336189 7.230798 8.160585 39 H 6.776666 9.925333 11.031988 9.501245 10.452836 40 H 7.123161 8.895816 8.799679 9.049853 9.978339 41 H 4.920463 6.860560 6.531150 6.602168 7.519025 42 H 5.269989 6.508337 2.254660 3.352163 3.524781 43 H 4.697985 6.961975 3.828264 2.595741 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173346 6.618580 6.149646 0.000000 10 N 15.666129 14.235517 13.682915 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805136 15.400707 12 C 1.323168 2.200120 1.340179 7.188399 14.596598 13 C 3.609618 2.432535 1.452941 4.917622 12.381933 14 C 4.478355 2.869644 2.437466 3.778631 11.382373 15 C 4.910979 3.726998 3.281249 3.577891 10.926554 16 C 5.526711 4.201882 4.193126 3.978216 11.036161 17 C 6.100660 5.144129 5.121243 4.764453 11.226544 18 C 6.362692 5.813258 5.490804 5.029014 11.068835 19 C 5.631287 5.336067 4.736712 4.990882 11.295122 20 C 4.745832 4.253246 3.528900 4.469124 11.370681 21 C 5.770397 4.327600 3.756789 2.409107 9.955503 22 C 7.078242 5.392281 5.045500 1.301669 8.877460 23 C 9.190066 7.256640 7.183274 2.307292 7.767110 24 C 9.293238 7.566122 7.257008 1.377055 6.865374 25 C 10.618426 8.979260 8.586955 2.459699 5.389593 26 C 11.799291 10.040440 9.745721 3.737190 4.831676 27 C 13.031534 11.342206 10.983330 4.876922 3.509229 28 C 13.201565 11.689192 11.194519 5.074809 2.595169 29 C 12.166222 10.800932 10.209804 4.230107 3.509801 30 C 10.840774 9.427497 8.869340 2.846610 4.832445 31 C 14.558940 13.095021 12.565340 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554790 16.146895 33 H 2.151106 3.228110 2.128626 7.335952 14.520221 34 H 5.849481 4.196336 4.458594 4.074380 11.136483 35 H 7.391660 6.893298 6.574815 5.479052 10.800974 36 H 6.017842 4.873645 4.030567 2.576297 9.735615 37 H 10.051815 8.035426 8.076330 3.350236 7.729770 38 H 11.846161 9.956015 9.789015 4.091129 5.632954 39 H 13.942812 12.180181 11.882101 5.839034 3.491947 40 H 12.479175 11.273898 10.588503 4.862950 3.493083 41 H 10.062339 8.801787 8.150158 2.480962 5.648330 42 H 3.934215 3.308021 2.069235 4.966927 12.171462 43 H 4.155959 2.792340 2.085204 5.149540 12.512082 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054507 3.612657 1.517839 0.000000 15 C 4.645648 4.114313 2.695745 1.577388 0.000000 16 C 5.022742 5.027750 3.891037 2.589656 1.476470 17 C 5.728359 5.713266 4.984773 3.826576 2.448481 18 C 6.292931 5.846767 5.306314 4.376083 2.812364 19 C 5.791605 4.944940 4.520747 3.905633 2.442101 20 C 4.865345 3.896884 3.187935 2.689687 1.467322 21 C 5.470362 4.785873 2.599132 1.467167 1.586473 22 C 6.606367 6.171988 3.887747 2.619464 2.679732 23 C 8.505356 8.404689 6.089233 4.792607 4.887779 24 C 8.791707 8.375990 6.050790 4.834704 4.713025 25 C 10.189132 9.646972 7.336457 6.189841 5.937989 26 C 11.279903 10.865247 8.500218 7.333213 7.179258 27 C 12.569540 12.058007 9.711217 8.584657 8.344791 28 C 12.872751 12.166302 9.906933 8.852477 8.463095 29 C 11.938175 11.099423 8.935711 7.939739 7.447831 30 C 10.575024 9.796143 7.606982 6.570267 6.118732 31 C 14.267812 13.502748 11.268998 10.247556 9.817093 32 H 1.080241 3.137408 4.463141 4.870759 5.412260 33 H 3.151316 1.079551 2.875800 4.062008 4.425178 34 H 5.110756 5.455519 4.160093 2.758282 2.217626 35 H 7.344695 6.893876 6.352798 5.386285 3.812875 36 H 5.942258 4.881177 2.756776 2.175343 2.211878 37 H 9.280261 9.329173 7.031025 5.733451 5.866066 38 H 11.216786 10.978730 8.584424 7.387145 7.378662 39 H 13.423803 12.994114 10.615885 9.476088 9.294654 40 H 12.359276 11.379016 9.330763 8.420097 7.826557 41 H 9.895979 8.990345 6.913065 5.949656 5.389087 42 H 4.146585 2.666704 1.086070 2.177751 2.915633 43 H 3.904365 3.175882 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741353 4.074381 3.659010 2.644538 22 C 3.098135 4.146483 4.665080 4.599598 3.857582 23 C 4.748972 5.607971 6.340015 6.639630 6.124036 24 C 4.809401 5.543640 5.970784 6.148828 5.719936 25 C 6.040924 6.588722 6.823554 7.025075 6.759296 26 C 7.158623 7.707398 8.051511 8.348664 8.088131 27 C 8.344274 8.780549 8.990152 9.289450 9.131962 28 C 8.571416 8.888130 8.870737 9.091455 9.043095 29 C 7.672984 7.947833 7.781661 7.900401 7.884190 30 C 6.366483 6.747140 6.681477 6.777196 6.654639 31 C 9.926308 10.165993 10.063041 10.287630 10.314565 32 H 5.547581 6.175083 6.865755 6.523170 5.705500 33 H 5.512931 6.113398 6.001612 4.919224 3.920752 34 H 1.082050 2.112245 3.396710 3.865779 3.430147 35 H 3.310036 2.181117 1.088788 2.160813 3.326640 36 H 3.477881 4.395217 4.393315 3.715562 2.709084 37 H 5.579846 6.384205 7.203222 7.608188 7.135640 38 H 7.262644 7.902407 8.425964 8.776092 8.434433 39 H 9.230058 9.676647 9.957073 10.306629 10.140545 40 H 8.130069 8.300102 7.946977 7.990533 8.072023 41 H 5.773657 6.113701 5.893157 5.864582 5.763496 42 H 4.309149 5.251117 5.278715 4.281635 2.975030 43 H 4.676244 5.872685 6.294016 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137153 3.768406 2.486315 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295448 7.319369 9.048550 9.453898 10.879174 33 H 5.003016 6.456217 8.792543 8.603236 9.779522 34 H 2.953477 3.063029 4.299726 4.663295 5.987356 35 H 4.923416 5.325349 6.754658 6.300161 6.963828 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288243 4.840318 2.737434 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758851 4.154231 6.485941 6.219237 7.373016 43 H 3.082915 4.120039 6.095585 6.159887 7.451862 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912839 13.227977 13.598345 12.712992 11.340650 33 H 11.050881 12.175498 12.169778 11.034503 9.786395 34 H 6.960542 8.219204 8.620563 7.867097 6.541910 35 H 8.145432 8.963264 8.751270 7.671504 6.704276 36 H 6.255146 7.325406 7.327906 6.258897 4.971224 37 H 2.922555 4.252531 5.282347 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736070 9.783903 8.717534 7.449432 43 H 8.518501 9.747286 10.032383 9.151075 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005806 0.000000 33 H 13.458532 4.166984 0.000000 34 H 10.006968 5.504103 6.080887 0.000000 35 H 9.853134 7.879723 6.995929 4.191208 0.000000 36 H 8.646043 6.865145 4.864159 3.963007 5.178560 37 H 6.621966 9.745324 9.770891 5.004838 7.558329 38 H 4.582937 11.781748 11.257360 6.905173 8.589675 39 H 2.675690 14.045574 13.147776 9.024564 9.917509 40 H 2.676309 13.174802 11.220721 8.448204 7.758616 41 H 4.595884 10.705696 8.914614 6.104861 5.946223 42 H 11.092768 5.195701 2.573314 4.785295 6.272446 43 H 11.397367 4.810909 3.530610 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591471 2.279711 0.000000 39 H 8.314141 4.705903 2.453791 0.000000 40 H 6.590737 6.321169 4.956572 4.303199 0.000000 41 H 4.194840 4.776304 4.296273 4.955355 2.475330 42 H 2.491765 7.491310 8.824398 10.690173 8.997792 43 H 3.227702 6.971437 8.519131 10.597559 9.609822 41 42 43 41 H 0.000000 42 H 6.657783 0.000000 43 H 7.235674 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258672 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8793646527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8452164747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000008 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2112 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2500 2427. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001326 -0.000000272 -0.000000148 2 9 -0.000000243 -0.000001656 -0.000000001 3 9 -0.000001250 0.000001083 -0.000000040 4 8 0.000001033 0.000000657 -0.000000213 5 1 0.000001261 0.000000818 -0.000000003 6 7 0.000000014 0.000001994 0.000000021 7 7 0.000000799 0.000001401 -0.000000085 8 7 0.000000273 0.000001793 0.000000015 9 7 0.000000082 -0.000000132 0.000000032 10 7 -0.000001023 -0.000001929 0.000000134 11 6 0.000000592 0.000001734 -0.000000113 12 6 -0.000000094 0.000002035 -0.000000078 13 6 0.000000272 0.000001703 -0.000000018 14 6 0.000000299 0.000000748 -0.000000018 15 6 -0.000000125 0.000000235 -0.000000198 16 6 -0.000000019 -0.000000508 0.000000074 17 6 -0.000000558 -0.000000985 0.000000229 18 6 -0.000001229 -0.000000854 0.000000027 19 6 -0.000001557 -0.000000016 0.000000149 20 6 -0.000000935 0.000000406 0.000000274 21 6 0.000000013 0.000000642 0.000000075 22 6 0.000000353 0.000000028 -0.000000004 23 6 0.000001238 -0.000000729 -0.000000101 24 6 0.000000496 -0.000000560 -0.000000095 25 6 0.000000207 -0.000000868 -0.000000013 26 6 0.000000669 -0.000001241 -0.000000033 27 6 0.000000339 -0.000001447 0.000000001 28 6 -0.000000437 -0.000001425 0.000000097 29 6 -0.000000899 -0.000001108 0.000000145 30 6 -0.000000579 -0.000000801 0.000000058 31 6 -0.000000689 -0.000001788 -0.000000046 32 1 0.000000977 0.000001482 -0.000000096 33 1 -0.000000696 0.000002355 0.000000066 34 1 0.000000621 -0.000000637 -0.000000112 35 1 -0.000001651 -0.000001343 0.000000136 36 1 -0.000000443 0.000000958 0.000000037 37 1 0.000001658 -0.000001058 -0.000000151 38 1 0.000001235 -0.000001283 -0.000000109 39 1 0.000000697 -0.000001775 -0.000000070 40 1 -0.000001483 -0.000001036 0.000000136 41 1 -0.000000928 -0.000000538 0.000000092 42 1 -0.000000283 0.000001904 -0.000000010 43 1 0.000000667 0.000002016 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002355 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000072 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 124 161 DE= 1.55D-11 DEPred=-1.41D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00390 0.00530 0.00846 0.01083 0.01094 Eigenvalues --- 0.01298 0.01543 0.01619 0.01684 0.01822 Eigenvalues --- 0.01879 0.01954 0.02037 0.02073 0.02104 Eigenvalues --- 0.02130 0.02155 0.02168 0.02199 0.02213 Eigenvalues --- 0.02217 0.02246 0.02269 0.02341 0.02442 Eigenvalues --- 0.02477 0.02562 0.02615 0.02690 0.02764 Eigenvalues --- 0.03531 0.03913 0.05068 0.05308 0.05762 Eigenvalues --- 0.05830 0.06270 0.06323 0.07142 0.07638 Eigenvalues --- 0.08045 0.08368 0.09139 0.10240 0.12597 Eigenvalues --- 0.13225 0.14852 0.15731 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16015 0.16050 0.16097 Eigenvalues --- 0.16730 0.17840 0.18376 0.19993 0.21319 Eigenvalues --- 0.21976 0.22511 0.22869 0.23073 0.23893 Eigenvalues --- 0.24234 0.24340 0.24565 0.24984 0.25015 Eigenvalues --- 0.25295 0.25505 0.26007 0.27151 0.27784 Eigenvalues --- 0.28906 0.29948 0.30802 0.31222 0.32438 Eigenvalues --- 0.32783 0.33229 0.34407 0.34816 0.35021 Eigenvalues --- 0.35073 0.35235 0.35269 0.35366 0.35425 Eigenvalues --- 0.35456 0.35506 0.35623 0.35787 0.35835 Eigenvalues --- 0.35989 0.36073 0.36713 0.40646 0.41572 Eigenvalues --- 0.42517 0.42558 0.43241 0.45861 0.46591 Eigenvalues --- 0.46726 0.47844 0.48434 0.48590 0.49963 Eigenvalues --- 0.50635 0.51284 0.51968 0.52539 0.53779 Eigenvalues --- 0.54858 0.56927 0.57624 0.58235 0.61333 Eigenvalues --- 0.64794 0.67382 1.28557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-7.68718816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.89797574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 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2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 A46 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 0.00000 0.00000 0.00000 0.00000 1.92618 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 0.00000 0.00000 0.00000 0.00000 1.93173 A53 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 -0.00000 0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 -0.00000 0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 -0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.374551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727210 5.241089 7.313614 2 9 0 -1.081359 8.017137 3.886893 3 9 0 3.942447 9.708327 4.066142 4 8 0 3.113868 5.632730 4.849608 5 1 0 3.282125 5.418400 3.910317 6 7 0 5.206257 7.486943 0.927402 7 7 0 4.349408 6.049180 2.434145 8 7 0 4.957288 7.084206 3.061990 9 7 0 2.067185 7.504672 8.473890 10 7 0 -0.540579 9.411105 15.373823 11 6 0 4.522821 6.339692 1.157284 12 6 0 5.457099 7.928634 2.149188 13 6 0 4.960864 7.154024 4.513248 14 6 0 3.562651 6.916479 5.053998 15 6 0 2.450274 8.030525 4.955648 16 6 0 1.092424 7.559615 4.617339 17 6 0 0.153113 8.435552 4.211292 18 6 0 0.395681 9.854131 4.353567 19 6 0 1.685392 10.264651 4.333160 20 6 0 2.693468 9.394604 4.472764 21 6 0 3.119544 7.537866 6.307040 22 6 0 2.338260 6.871696 7.369263 23 6 0 1.066922 5.465430 8.879551 24 6 0 1.346006 6.720202 9.346121 25 6 0 0.942467 7.281830 10.650004 26 6 0 0.409309 6.470507 11.659568 27 6 0 0.024142 7.012982 12.874867 28 6 0 0.174531 8.386490 13.099250 29 6 0 0.712705 9.206915 12.101776 30 6 0 1.092262 8.653151 10.889199 31 6 0 -0.220862 8.953116 14.357199 32 1 0 4.143339 5.700727 0.373295 33 1 0 5.982918 8.833412 2.414371 34 1 0 0.856108 6.508073 4.713488 35 1 0 -0.443184 10.491876 4.627510 36 1 0 3.765446 8.310119 6.711938 37 1 0 0.508861 4.673439 9.356970 38 1 0 0.301177 5.402503 11.506948 39 1 0 -0.386368 6.377573 13.651153 40 1 0 0.829835 10.270149 12.277755 41 1 0 1.509398 9.282304 10.112204 42 1 0 5.360751 8.120041 4.807268 43 1 0 5.603796 6.363898 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228472 0.000000 3 F 5.950593 5.303855 0.000000 4 O 2.854387 4.920584 4.232121 0.000000 5 H 3.745882 5.078777 4.343245 0.978016 0.000000 6 N 7.611263 6.969491 4.047647 4.816627 4.108398 7 N 5.598049 5.956220 4.027206 2.744895 1.927708 8 N 5.648609 6.165718 2.987345 2.949671 2.510127 9 N 2.566248 5.587173 5.272660 4.211310 5.162830 10 N 9.354083 11.583832 12.167560 11.763936 12.726615 11 C 6.850020 6.455341 4.488429 4.014748 3.157103 12 C 6.914208 6.766009 3.022612 4.249021 3.759437 13 C 4.685924 6.135613 2.785954 2.416375 2.488791 14 C 3.358815 4.913289 2.985719 1.375207 1.905504 15 C 3.723409 3.689830 2.415124 2.490185 2.933921 16 C 3.612259 2.338420 3.611566 2.802333 3.143164 17 C 4.723005 1.343215 4.000010 4.126661 4.357122 18 C 5.640479 2.402911 3.561379 5.045277 5.310720 19 C 5.841321 3.592407 2.339892 4.874623 5.120011 20 C 5.124039 4.060786 1.350449 3.804004 4.058703 21 C 2.868269 4.871796 3.226406 2.398684 3.203569 22 C 1.742228 5.013255 4.640097 2.912947 3.868754 23 C 1.714196 6.004411 7.031339 4.523098 5.440829 24 C 2.542474 6.113699 6.599135 4.952430 5.915337 25 C 3.988977 7.097621 7.631186 6.409298 7.373585 26 C 4.704854 8.064034 8.979235 7.375098 8.331320 27 C 6.080097 9.111209 10.010576 8.709551 9.670589 28 C 6.765939 9.304902 9.876309 9.180386 10.144121 29 C 6.299484 8.492264 8.674910 8.434117 9.383751 30 C 4.982984 7.359445 7.469341 7.048864 7.997744 31 C 8.196720 10.547219 11.126965 10.608472 11.571624 32 H 7.363218 6.708845 5.453286 4.593671 3.651291 33 H 7.417440 7.262137 2.767190 4.940262 4.603742 34 H 3.020715 2.591199 4.492902 2.425331 2.778134 35 H 6.284626 2.660848 4.490306 6.026047 6.335018 36 H 3.733010 5.617672 2.997758 3.325844 4.055209 37 H 2.445793 6.605366 8.070469 5.293639 6.157271 38 H 4.432119 8.173920 9.336197 7.230796 8.160583 39 H 6.776666 9.925319 11.031998 9.501243 10.452834 40 H 7.123161 8.895803 8.799693 9.049853 9.978338 41 H 4.920463 6.860552 6.531163 6.602168 7.519024 42 H 5.269986 6.508338 2.254663 3.352163 3.524780 43 H 4.697981 6.961976 3.828265 2.595741 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173345 6.618574 6.149646 0.000000 10 N 15.666129 14.235511 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400701 12 C 1.323167 2.200120 1.340179 7.188402 14.596604 13 C 3.609618 2.432535 1.452941 4.917623 12.381938 14 C 4.478355 2.869638 2.437466 3.778631 11.382374 15 C 4.910977 3.726985 3.281246 3.577891 10.926554 16 C 5.526712 4.201868 4.193125 3.978212 11.036153 17 C 6.100661 5.144115 5.121243 4.764447 11.226532 18 C 6.362690 5.813243 5.490802 5.029011 11.068826 19 C 5.631282 5.336051 4.736708 4.990881 11.295120 20 C 4.745827 4.253230 3.528895 4.469126 11.370683 21 C 5.770396 4.327594 3.756789 2.409108 9.955505 22 C 7.078241 5.392275 5.045499 1.301669 8.877460 23 C 9.190064 7.256633 7.183272 2.307292 7.767109 24 C 9.293237 7.566115 7.257007 1.377055 6.865374 25 C 10.618425 8.979254 8.586954 2.459699 5.389593 26 C 11.799290 10.040434 9.745721 3.737191 4.831676 27 C 13.031533 11.342200 10.983330 4.876923 3.509229 28 C 13.201565 11.689186 11.194520 5.074810 2.595169 29 C 12.166222 10.800926 10.209805 4.230107 3.509801 30 C 10.840774 9.427491 8.869340 2.846611 4.832445 31 C 14.558940 13.095015 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554781 16.146884 33 H 2.151106 3.228110 2.128626 7.335958 14.520232 34 H 5.849481 4.196323 4.458593 4.074377 11.136475 35 H 7.391658 6.893282 6.574813 5.479049 10.800963 36 H 6.017841 4.873640 4.030567 2.576298 9.735619 37 H 10.051813 8.035419 8.076327 3.350236 7.729769 38 H 11.846160 9.956009 9.789015 4.091130 5.632954 39 H 13.942811 12.180175 11.882102 5.839034 3.491947 40 H 12.479176 11.273892 10.588504 4.862951 3.493083 41 H 10.062339 8.801780 8.150159 2.480962 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171468 43 H 4.155959 2.792346 2.085205 5.149542 12.512089 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612660 1.517839 0.000000 15 C 4.645637 4.114316 2.695744 1.577388 0.000000 16 C 5.022731 5.027756 3.891037 2.589656 1.476471 17 C 5.728347 5.713275 4.984773 3.826577 2.448482 18 C 6.292916 5.846774 5.306314 4.376083 2.812364 19 C 5.791589 4.944945 4.520747 3.905632 2.442101 20 C 4.865330 3.896887 3.187934 2.689687 1.467322 21 C 5.470357 4.785875 2.599132 1.467167 1.586473 22 C 6.606362 6.171989 3.887747 2.619463 2.679732 23 C 8.505350 8.404690 6.089231 4.792605 4.887779 24 C 8.791701 8.375992 6.050790 4.834704 4.713025 25 C 10.189126 9.646975 7.336458 6.189840 5.937989 26 C 11.279897 10.865250 8.500220 7.333213 7.179257 27 C 12.569534 12.058011 9.711219 8.584657 8.344791 28 C 12.872745 12.166306 9.906936 8.852478 8.463094 29 C 11.938169 11.099428 8.935714 7.939740 7.447831 30 C 10.575018 9.796148 7.606984 6.570267 6.118732 31 C 14.267806 13.502753 11.269001 10.247556 9.817093 32 H 1.080241 3.137408 4.463141 4.870753 5.412244 33 H 3.151316 1.079551 2.875800 4.062013 4.425188 34 H 5.110746 5.455524 4.160092 2.758282 2.217626 35 H 7.344679 6.893883 6.352798 5.386285 3.812876 36 H 5.942255 4.881179 2.756777 2.175344 2.211878 37 H 9.280255 9.329173 7.031022 5.733448 5.866067 38 H 11.216780 10.978732 8.584425 7.387144 7.378662 39 H 13.423797 12.994117 10.615887 9.476087 9.294653 40 H 12.359269 11.379022 9.330767 8.420098 7.826557 41 H 9.895973 8.990350 6.913067 5.949657 5.389088 42 H 4.146584 2.666704 1.086070 2.177751 2.915632 43 H 3.904369 3.175880 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639087 3.741352 4.074380 3.659009 2.644539 22 C 3.098133 4.146480 4.665078 4.599598 3.857583 23 C 4.748970 5.607969 6.340015 6.639631 6.124037 24 C 4.809397 5.543635 5.970781 6.148828 5.719938 25 C 6.040919 6.588715 6.823550 7.025075 6.759298 26 C 7.158617 7.707389 8.051506 8.348663 8.088132 27 C 8.344268 8.780539 8.990146 9.289449 9.131964 28 C 8.571410 8.888119 8.870730 9.091453 9.043097 29 C 7.672978 7.947823 7.781655 7.900400 7.884192 30 C 6.366478 6.747132 6.681472 6.777195 6.654641 31 C 9.926301 10.165981 10.063032 10.287628 10.314567 32 H 5.547564 6.175063 6.865732 6.523147 5.705480 33 H 5.512945 6.113415 6.001630 4.919240 3.920765 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395215 4.393314 3.715562 2.709086 37 H 5.579844 6.384203 7.203223 7.608189 7.135641 38 H 7.262639 7.902399 8.425959 8.776091 8.434434 39 H 9.230051 9.676636 9.957066 10.306627 10.140547 40 H 8.130063 8.300092 7.946970 7.990532 8.072026 41 H 5.773653 6.113694 5.893153 5.864582 5.763499 42 H 4.309150 5.251118 5.278715 4.281634 2.975030 43 H 4.676244 5.872685 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295441 7.319361 9.048541 9.453889 10.879164 33 H 5.003022 6.456223 8.792546 8.603242 9.779530 34 H 2.953477 3.063027 4.299724 4.663292 5.987352 35 H 4.923416 5.325348 6.754659 6.300159 6.963824 36 H 1.085130 2.130257 4.480271 3.914134 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737434 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758850 4.154231 6.485940 6.219238 7.373018 43 H 3.082915 4.120039 6.095583 6.159887 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454159 3.720390 32 H 11.912830 13.227967 13.598334 12.712981 11.340640 33 H 11.050887 12.175506 12.169788 11.034513 9.786404 34 H 6.960537 8.219197 8.620557 7.867091 6.541906 35 H 8.145427 8.963257 8.751262 7.671496 6.704270 36 H 6.255147 7.325408 7.327909 6.258900 4.971226 37 H 2.922554 4.252530 5.282346 5.303576 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736073 9.783907 8.717539 7.449435 43 H 8.518503 9.747290 10.032388 9.151080 7.833134 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458542 4.166984 0.000000 34 H 10.006961 5.504087 6.080898 0.000000 35 H 9.853124 7.879699 6.995947 4.191210 0.000000 36 H 8.646046 6.865139 4.864165 3.963007 5.178558 37 H 6.621965 9.745315 9.770893 5.004836 7.558331 38 H 4.582936 11.781740 11.257366 6.905167 8.589671 39 H 2.675690 14.045564 13.147783 9.024557 9.917501 40 H 2.676309 13.174791 11.220732 8.448198 7.758608 41 H 4.595884 10.705685 8.914624 6.104857 5.946218 42 H 11.092773 5.195700 2.573314 4.785295 6.272446 43 H 11.397373 4.810915 3.530603 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591473 2.279709 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590740 6.321169 4.956572 4.303199 0.000000 41 H 4.194842 4.776304 4.296273 4.955355 2.475330 42 H 2.491766 7.491308 8.824399 10.690176 8.997797 43 H 3.227704 6.971434 8.519133 10.597563 9.609828 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235678 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799333155 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457851219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2509. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1689 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1689 219. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001356 -0.000000250 -0.000000061 2 9 -0.000000277 -0.000001669 0.000000070 3 9 -0.000001200 0.000001206 0.000000246 4 8 0.000001027 0.000000576 0.000000033 5 1 0.000001186 0.000000734 -0.000000235 6 7 -0.000000093 0.000002057 -0.000000002 7 7 0.000000915 0.000001449 -0.000000104 8 7 0.000000341 0.000001773 -0.000000103 9 7 0.000000060 -0.000000176 -0.000000027 10 7 -0.000000945 -0.000001983 0.000000045 11 6 0.000000822 0.000001541 -0.000000113 12 6 -0.000000310 0.000002121 0.000000076 13 6 0.000000227 0.000001641 -0.000000050 14 6 0.000000459 0.000001179 0.000000005 15 6 -0.000000393 0.000000178 -0.000000039 16 6 0.000000059 -0.000000487 0.000000015 17 6 -0.000000439 -0.000000911 -0.000000060 18 6 -0.000001344 -0.000000936 0.000000163 19 6 -0.000001296 -0.000000239 0.000000254 20 6 -0.000001158 0.000000495 -0.000000157 21 6 -0.000000036 0.000000504 0.000000139 22 6 0.000000448 0.000000105 -0.000000096 23 6 0.000001095 -0.000000679 -0.000000120 24 6 0.000000535 -0.000000620 -0.000000005 25 6 0.000000169 -0.000000889 -0.000000001 26 6 0.000000646 -0.000001211 -0.000000049 27 6 0.000000358 -0.000001586 -0.000000077 28 6 -0.000000398 -0.000001461 -0.000000002 29 6 -0.000000868 -0.000001068 0.000000031 30 6 -0.000000585 -0.000000807 0.000000051 31 6 -0.000000798 -0.000001629 0.000000264 32 1 0.000001068 0.000001424 -0.000000117 33 1 -0.000000738 0.000002382 0.000000019 34 1 0.000000590 -0.000000614 -0.000000043 35 1 -0.000001647 -0.000001304 0.000000168 36 1 -0.000000402 0.000000916 -0.000000022 37 1 0.000001631 -0.000001059 -0.000000140 38 1 0.000001251 -0.000001291 -0.000000105 39 1 0.000000711 -0.000001785 -0.000000031 40 1 -0.000001474 -0.000001009 0.000000156 41 1 -0.000000931 -0.000000532 0.000000095 42 1 -0.000000293 0.000001895 0.000000015 43 1 0.000000671 0.000002021 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000064 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 162 DE= -2.82D-11 DEPred=-9.37D-12 R= 3.01D+00 Trust test= 3.01D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00390 0.00553 0.00844 0.01079 0.01099 Eigenvalues --- 0.01299 0.01548 0.01627 0.01690 0.01823 Eigenvalues --- 0.01878 0.01953 0.02041 0.02073 0.02104 Eigenvalues --- 0.02130 0.02155 0.02168 0.02200 0.02213 Eigenvalues --- 0.02222 0.02247 0.02267 0.02343 0.02450 Eigenvalues --- 0.02487 0.02569 0.02621 0.02690 0.02786 Eigenvalues --- 0.03509 0.03899 0.05047 0.05309 0.05735 Eigenvalues --- 0.05839 0.06208 0.06349 0.07182 0.07609 Eigenvalues --- 0.08094 0.08369 0.09140 0.10241 0.12602 Eigenvalues --- 0.13292 0.14839 0.15721 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16016 0.16050 0.16096 Eigenvalues --- 0.16700 0.17843 0.18368 0.19984 0.21283 Eigenvalues --- 0.21977 0.22516 0.22868 0.23073 0.23894 Eigenvalues --- 0.24246 0.24360 0.24565 0.24984 0.25014 Eigenvalues --- 0.25313 0.25549 0.26011 0.27164 0.27775 Eigenvalues --- 0.28871 0.29920 0.30782 0.31210 0.32438 Eigenvalues --- 0.32755 0.33216 0.34407 0.34812 0.35018 Eigenvalues --- 0.35070 0.35233 0.35273 0.35368 0.35425 Eigenvalues --- 0.35457 0.35505 0.35624 0.35787 0.35851 Eigenvalues --- 0.35988 0.36072 0.36672 0.40661 0.41456 Eigenvalues --- 0.42515 0.42556 0.43258 0.45862 0.46591 Eigenvalues --- 0.46732 0.47843 0.48449 0.48614 0.49963 Eigenvalues --- 0.50603 0.51288 0.51944 0.52540 0.53788 Eigenvalues --- 0.54865 0.56930 0.57767 0.58187 0.61342 Eigenvalues --- 0.64793 0.67470 1.28543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.37786264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.89649163D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 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D41 2.44270 0.00000 0.00000 -0.00000 -0.00000 2.44270 D42 -0.10825 -0.00000 0.00000 -0.00001 -0.00001 -0.10826 D43 0.08116 0.00000 0.00000 0.00000 0.00000 0.08116 D44 2.67814 -0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 -0.00000 0.00000 0.00000 0.00000 -2.39967 D46 0.19731 -0.00000 0.00000 0.00000 0.00000 0.19731 D47 -2.87510 0.00000 0.00000 -0.00000 -0.00000 -2.87510 D48 0.28284 0.00000 0.00000 -0.00000 -0.00000 0.28284 D49 -0.25399 0.00000 0.00000 0.00000 0.00000 -0.25399 D50 2.90395 0.00000 0.00000 0.00000 0.00000 2.90395 D51 2.30981 -0.00000 0.00000 -0.00000 -0.00000 2.30981 D52 -0.81544 -0.00000 0.00000 -0.00000 -0.00000 -0.81544 D53 0.02046 -0.00000 0.00000 -0.00000 -0.00000 0.02046 D54 3.06499 0.00000 0.00000 0.00000 0.00000 3.06499 D55 -2.55091 -0.00000 0.00000 -0.00001 -0.00001 -2.55091 D56 0.49362 0.00000 0.00000 0.00000 0.00000 0.49362 D57 1.17486 -0.00000 0.00000 -0.00000 -0.00000 1.17486 D58 -2.06380 0.00000 0.00000 0.00000 0.00000 -2.06380 D59 -0.23622 -0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 -0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 -0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 -0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 0.00000 0.00000 0.00001 0.00001 2.79425 D74 -0.24736 -0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05143 -0.00000 0.00000 -0.00001 -0.00001 -0.05144 D76 3.07330 -0.00000 0.00000 -0.00001 -0.00001 3.07329 D77 1.28510 -0.00000 0.00000 -0.00001 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3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.129767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727198 5.241093 7.313610 2 9 0 -1.081359 8.017140 3.886882 3 9 0 3.942448 9.708332 4.066153 4 8 0 3.113866 5.632732 4.849608 5 1 0 3.282130 5.418397 3.910319 6 7 0 5.206253 7.486942 0.927404 7 7 0 4.349427 6.049167 2.434149 8 7 0 4.957290 7.084204 3.061993 9 7 0 2.067183 7.504672 8.473890 10 7 0 -0.540567 9.411102 15.373829 11 6 0 4.522836 6.339680 1.157287 12 6 0 5.457087 7.928640 2.149189 13 6 0 4.960863 7.154024 4.513250 14 6 0 3.562649 6.916481 5.053998 15 6 0 2.450271 8.030525 4.955644 16 6 0 1.092423 7.559617 4.617331 17 6 0 0.153112 8.435554 4.211284 18 6 0 0.395680 9.854133 4.353564 19 6 0 1.685392 10.264654 4.333162 20 6 0 2.693467 9.394607 4.472765 21 6 0 3.119539 7.537868 6.307039 22 6 0 2.338255 6.871698 7.369261 23 6 0 1.066912 5.465434 8.879547 24 6 0 1.346001 6.720203 9.346120 25 6 0 0.942466 7.281830 10.650004 26 6 0 0.409311 6.470507 11.659569 27 6 0 0.024147 7.012981 12.874869 28 6 0 0.174536 8.386488 13.099253 29 6 0 0.712708 9.206914 12.101779 30 6 0 1.092262 8.653151 10.889200 31 6 0 -0.220853 8.953113 14.357204 32 1 0 4.143365 5.700707 0.373299 33 1 0 5.982892 8.833426 2.414370 34 1 0 0.856107 6.508074 4.713477 35 1 0 -0.443186 10.491876 4.627508 36 1 0 3.765439 8.310122 6.711937 37 1 0 0.508847 4.673444 9.356965 38 1 0 0.301178 5.402503 11.506948 39 1 0 -0.386361 6.377571 13.651155 40 1 0 0.829840 10.270148 12.277759 41 1 0 1.509397 9.282304 10.112205 42 1 0 5.360751 8.120042 4.807270 43 1 0 5.603794 6.363898 4.908955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228469 0.000000 3 F 5.950591 5.303858 0.000000 4 O 2.854388 4.920584 4.232123 0.000000 5 H 3.745883 5.078784 4.343253 0.978016 0.000000 6 N 7.611260 6.969483 4.047656 4.816624 4.108395 7 N 5.598053 5.956239 4.027227 2.744899 1.927711 8 N 5.648610 6.165719 2.987355 2.949670 2.510126 9 N 2.566248 5.587179 5.272654 4.211309 5.162831 10 N 9.354083 11.583848 12.167552 11.763936 12.726617 11 C 6.850021 6.455352 4.488448 4.014749 3.157103 12 C 6.914204 6.765994 3.022612 4.249017 3.759433 13 C 4.685926 6.135613 2.785957 2.416375 2.488789 14 C 3.358817 4.913290 2.985718 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933924 16 C 3.612258 2.338420 3.611568 2.802333 3.143168 17 C 4.723002 1.343215 4.000012 4.126661 4.357129 18 C 5.640474 2.402911 3.561380 5.045277 5.310726 19 C 5.841317 3.592408 2.339892 4.874624 5.120018 20 C 5.124036 4.060786 1.350449 3.804004 4.058708 21 C 2.868269 4.871797 3.226402 2.398683 3.203570 22 C 1.742228 5.013258 4.640092 2.912947 3.868755 23 C 1.714196 6.004413 7.031334 4.523098 5.440830 24 C 2.542474 6.113705 6.599129 4.952429 5.915338 25 C 3.988977 7.097631 7.631179 6.409297 7.373586 26 C 4.704853 8.064046 8.979229 7.375097 8.331320 27 C 6.080096 9.111223 10.010569 8.709550 9.670590 28 C 6.765939 9.304916 9.876301 9.180385 10.144122 29 C 6.299483 8.492277 8.674902 8.434116 9.383752 30 C 4.982983 7.359456 7.469333 7.048863 7.997745 31 C 8.196720 10.547235 11.126957 10.608471 11.571626 32 H 7.363221 6.708865 5.453310 4.593673 3.651293 33 H 7.417434 7.262110 2.767174 4.940257 4.603738 34 H 3.020717 2.591199 4.492904 2.425331 2.778138 35 H 6.284619 2.660848 4.490306 6.026046 6.335024 36 H 3.733011 5.617671 2.997749 3.325844 4.055210 37 H 2.445793 6.605366 8.070465 5.293640 6.157272 38 H 4.432118 8.173931 9.336190 7.230795 8.160582 39 H 6.776666 9.925333 11.031991 9.501242 10.452834 40 H 7.123161 8.895816 8.799684 9.049852 9.978340 41 H 4.920463 6.860561 6.531155 6.602168 7.519026 42 H 5.269990 6.508339 2.254662 3.352163 3.524780 43 H 4.697984 6.961976 3.828266 2.595741 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173342 6.618580 6.149646 0.000000 10 N 15.666127 14.235517 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188396 14.596597 13 C 3.609618 2.432535 1.452941 4.917622 12.381935 14 C 4.478352 2.869645 2.437466 3.778631 11.382374 15 C 4.910971 3.726997 3.281247 3.577894 10.926558 16 C 5.526703 4.201882 4.193125 3.978219 11.036164 17 C 6.100653 5.144133 5.121244 4.764453 11.226544 18 C 6.362686 5.813263 5.490805 5.029013 11.068834 19 C 5.631282 5.336072 4.736714 4.990881 11.295122 20 C 4.745826 4.253248 3.528900 4.469126 11.370684 21 C 5.770394 4.327601 3.756789 2.409107 9.955504 22 C 7.078238 5.392281 5.045499 1.301669 8.877460 23 C 9.190061 7.256639 7.183272 2.307292 7.767109 24 C 9.293234 7.566121 7.257007 1.377055 6.865374 25 C 10.618423 8.979260 8.586954 2.459699 5.389593 26 C 11.799286 10.040439 9.745720 3.737190 4.831676 27 C 13.031530 11.342205 10.983329 4.876923 3.509229 28 C 13.201563 11.689192 11.194520 5.074810 2.595169 29 C 12.166220 10.800933 10.209805 4.230107 3.509801 30 C 10.840772 9.427498 8.869341 2.846611 4.832445 31 C 14.558938 13.095022 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554788 16.146893 33 H 2.151106 3.228110 2.128627 7.335948 14.520220 34 H 5.849471 4.196334 4.458591 4.074385 11.136488 35 H 7.391655 6.893303 6.574816 5.479050 10.800971 36 H 6.017839 4.873646 4.030568 2.576296 9.735616 37 H 10.051810 8.035424 8.076329 3.350236 7.729769 38 H 11.846155 9.956012 9.789013 4.091129 5.632954 39 H 13.942808 12.180179 11.882100 5.839034 3.491947 40 H 12.479174 11.273900 10.588505 4.862951 3.493082 41 H 10.062337 8.801788 8.150160 2.480963 5.648330 42 H 3.934214 3.308021 2.069235 4.966928 12.171465 43 H 4.155961 2.792339 2.085204 5.149539 12.512083 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612655 1.517839 0.000000 15 C 4.645644 4.114306 2.695745 1.577388 0.000000 16 C 5.022737 5.027743 3.891037 2.589657 1.476470 17 C 5.728357 5.713261 4.984774 3.826577 2.448481 18 C 6.292931 5.846762 5.306315 4.376082 2.812364 19 C 5.791606 4.944936 4.520748 3.905632 2.442101 20 C 4.865343 3.896878 3.187936 2.689687 1.467322 21 C 5.470361 4.785870 2.599132 1.467167 1.586474 22 C 6.606365 6.171984 3.887747 2.619464 2.679734 23 C 8.505353 8.404686 6.089232 4.792606 4.887780 24 C 8.791704 8.375987 6.050790 4.834704 4.713028 25 C 10.189130 9.646969 7.336457 6.189840 5.937992 26 C 11.279900 10.865244 8.500218 7.333213 7.179261 27 C 12.569537 12.058005 9.711217 8.584657 8.344794 28 C 12.872750 12.166301 9.906934 8.852477 8.463099 29 C 11.938175 11.099422 8.935712 7.939739 7.447836 30 C 10.575023 9.796142 7.606983 6.570267 6.118736 31 C 14.267811 13.502747 11.268999 10.247556 9.817097 32 H 1.080241 3.137409 4.463141 4.870758 5.412256 33 H 3.151316 1.079551 2.875801 4.062005 4.425170 34 H 5.110749 5.455511 4.160092 2.758283 2.217626 35 H 7.344695 6.893871 6.352799 5.386284 3.812875 36 H 5.942258 4.881175 2.756778 2.175344 2.211878 37 H 9.280257 9.329170 7.031024 5.733450 5.866067 38 H 11.216781 10.978726 8.584422 7.387144 7.378664 39 H 13.423800 12.994111 10.615884 9.476087 9.294657 40 H 12.359276 11.379016 9.330765 8.420098 7.826562 41 H 9.895979 8.990344 6.913066 5.949657 5.389092 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904365 3.175885 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741352 4.074378 3.659008 2.644538 22 C 3.098136 4.146482 4.665077 4.599596 3.857581 23 C 4.748973 5.607970 6.340012 6.639628 6.124036 24 C 4.809403 5.543640 5.970782 6.148826 5.719937 25 C 6.040927 6.588723 6.823553 7.025075 6.759298 26 C 7.158626 7.707399 8.051511 8.348664 8.088132 27 C 8.344277 8.780549 8.990151 9.289450 9.131964 28 C 8.571420 8.888130 8.870736 9.091455 9.043097 29 C 7.672988 7.947833 7.781660 7.900401 7.884193 30 C 6.366487 6.747140 6.681476 6.777196 6.654641 31 C 9.926311 10.165993 10.063040 10.287630 10.314568 32 H 5.547576 6.175082 6.865755 6.523171 5.705499 33 H 5.512922 6.113389 6.001603 4.919215 3.920743 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326640 36 H 3.477880 4.395214 4.393309 3.715557 2.709082 37 H 5.579846 6.384203 7.203219 7.608186 7.135639 38 H 7.262647 7.902407 8.425963 8.776091 8.434434 39 H 9.230061 9.676647 9.957072 10.306628 10.140547 40 H 8.130073 8.300103 7.946976 7.990534 8.072027 41 H 5.773661 6.113702 5.893157 5.864582 5.763499 42 H 4.309151 5.251119 5.278716 4.281636 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137154 3.768406 2.486315 1.400062 31 C 8.829852 7.727398 6.620194 5.705426 4.229637 32 H 6.295447 7.319367 9.048546 9.453895 10.879172 33 H 5.003012 6.456214 8.792539 8.603233 9.779519 34 H 2.953479 3.063033 4.299730 4.663300 5.987362 35 H 4.923413 5.325346 6.754655 6.300159 6.963827 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482818 1.080098 2.211372 2.943408 38 H 6.288243 4.840317 2.737434 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035311 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219238 7.373017 43 H 3.082916 4.120038 6.095584 6.159886 7.451861 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912836 13.227973 13.598343 12.712991 11.340649 33 H 11.050877 12.175496 12.169777 11.034501 9.786393 34 H 6.960548 8.219209 8.620569 7.867103 6.541916 35 H 8.145431 8.963263 8.751269 7.671503 6.704275 36 H 6.255146 7.325406 7.327907 6.258898 4.971224 37 H 2.922555 4.252530 5.282346 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736071 9.783905 8.717537 7.449434 43 H 8.518499 9.747285 10.032383 9.151076 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005804 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006974 5.504095 6.080878 0.000000 35 H 9.853132 7.879724 6.995920 4.191209 0.000000 36 H 8.646044 6.865145 4.864157 3.963009 5.178554 37 H 6.621965 9.745319 9.770887 5.004841 7.558326 38 H 4.582937 11.781743 11.257357 6.905178 8.589674 39 H 2.675690 14.045570 13.147773 9.024569 9.917508 40 H 2.676309 13.174802 11.220720 8.448210 7.758615 41 H 4.595884 10.705695 8.914612 6.104867 5.946221 42 H 11.092770 5.195701 2.573314 4.785296 6.272447 43 H 11.397367 4.810909 3.530614 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591471 2.279711 0.000000 39 H 8.314142 4.705902 2.453791 0.000000 40 H 6.590737 6.321168 4.956572 4.303199 0.000000 41 H 4.194840 4.776304 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824397 10.690174 8.997795 43 H 3.227705 6.971436 8.519128 10.597557 9.609823 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235675 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795642446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454160590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000013 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2498. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2423 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2423 2007. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001339 -0.000000343 -0.000000111 2 9 -0.000000227 -0.000001644 0.000000037 3 9 -0.000001227 0.000001079 -0.000000012 4 8 0.000001150 0.000000628 -0.000000205 5 1 0.000001172 0.000000851 -0.000000015 6 7 0.000000093 0.000002049 -0.000000115 7 7 0.000000710 0.000001537 -0.000000063 8 7 0.000000246 0.000001703 -0.000000012 9 7 0.000000038 -0.000000080 0.000000013 10 7 -0.000001023 -0.000001898 0.000000213 11 6 0.000000643 0.000001692 -0.000000004 12 6 -0.000000099 0.000001960 -0.000000093 13 6 0.000000252 0.000001760 -0.000000050 14 6 0.000000323 0.000000643 -0.000000037 15 6 -0.000000115 0.000000357 0.000000055 16 6 -0.000000071 -0.000000447 -0.000000014 17 6 -0.000000515 -0.000001080 0.000000126 18 6 -0.000001248 -0.000000746 0.000000097 19 6 -0.000001665 -0.000000044 0.000000044 20 6 -0.000000898 0.000000330 0.000000314 21 6 0.000000053 0.000000659 -0.000000134 22 6 0.000000323 0.000000060 0.000000004 23 6 0.000001243 -0.000000741 -0.000000137 24 6 0.000000492 -0.000000572 -0.000000051 25 6 0.000000217 -0.000000863 -0.000000032 26 6 0.000000607 -0.000001273 -0.000000043 27 6 0.000000336 -0.000001445 0.000000060 28 6 -0.000000443 -0.000001393 0.000000118 29 6 -0.000000917 -0.000001065 0.000000153 30 6 -0.000000546 -0.000000794 0.000000089 31 6 -0.000000658 -0.000001873 -0.000000197 32 1 0.000000985 0.000001482 -0.000000078 33 1 -0.000000663 0.000002328 0.000000084 34 1 0.000000612 -0.000000622 -0.000000053 35 1 -0.000001630 -0.000001384 0.000000146 36 1 -0.000000411 0.000000880 0.000000065 37 1 0.000001659 -0.000001039 -0.000000164 38 1 0.000001237 -0.000001254 -0.000000092 39 1 0.000000711 -0.000001772 -0.000000088 40 1 -0.000001480 -0.000001054 0.000000126 41 1 -0.000000944 -0.000000534 0.000000095 42 1 -0.000000320 0.000001905 0.000000027 43 1 0.000000658 0.000002058 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002328 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000072 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 124 163 DE= 3.59D-11 DEPred=-1.13D-11 R=-3.18D+00 Trust test=-3.18D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00390 0.00553 0.00845 0.01085 0.01095 Eigenvalues --- 0.01298 0.01546 0.01619 0.01688 0.01823 Eigenvalues --- 0.01880 0.01954 0.02038 0.02074 0.02104 Eigenvalues --- 0.02130 0.02155 0.02168 0.02200 0.02213 Eigenvalues --- 0.02218 0.02246 0.02269 0.02339 0.02445 Eigenvalues --- 0.02479 0.02565 0.02620 0.02689 0.02766 Eigenvalues --- 0.03539 0.03942 0.05018 0.05311 0.05762 Eigenvalues --- 0.05828 0.06256 0.06317 0.07073 0.07668 Eigenvalues --- 0.08076 0.08370 0.09138 0.10239 0.12592 Eigenvalues --- 0.13240 0.14856 0.15739 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16015 0.16051 0.16097 Eigenvalues --- 0.16732 0.17838 0.18375 0.19986 0.21328 Eigenvalues --- 0.21976 0.22519 0.22871 0.23083 0.23897 Eigenvalues --- 0.24238 0.24340 0.24565 0.24984 0.25015 Eigenvalues --- 0.25308 0.25519 0.26009 0.27146 0.27808 Eigenvalues --- 0.28916 0.29965 0.30818 0.31252 0.32438 Eigenvalues --- 0.32814 0.33248 0.34410 0.34818 0.35021 Eigenvalues --- 0.35075 0.35236 0.35271 0.35366 0.35425 Eigenvalues --- 0.35456 0.35507 0.35623 0.35787 0.35834 Eigenvalues --- 0.35990 0.36073 0.36737 0.40639 0.41607 Eigenvalues --- 0.42531 0.42564 0.43261 0.45861 0.46590 Eigenvalues --- 0.46725 0.47845 0.48439 0.48599 0.49964 Eigenvalues --- 0.50654 0.51275 0.51942 0.52540 0.53782 Eigenvalues --- 0.54862 0.56933 0.57661 0.58235 0.61347 Eigenvalues --- 0.64807 0.67376 1.28570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.57793079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.89871523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 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0.00000 0.00000 0.00000 2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 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2.44270 -0.00000 0.00000 0.00000 0.00000 2.44270 D42 -0.10826 0.00000 0.00000 0.00001 0.00001 -0.10825 D43 0.08116 0.00000 0.00000 -0.00000 -0.00000 0.08116 D44 2.67814 0.00000 0.00000 -0.00000 -0.00000 2.67814 D45 -2.39967 0.00000 0.00000 -0.00000 -0.00000 -2.39967 D46 0.19731 0.00000 0.00000 -0.00000 -0.00000 0.19731 D47 -2.87510 -0.00000 0.00000 0.00000 0.00000 -2.87510 D48 0.28284 -0.00000 0.00000 0.00000 0.00000 0.28284 D49 -0.25399 -0.00000 0.00000 -0.00000 -0.00000 -0.25399 D50 2.90395 -0.00000 0.00000 -0.00000 -0.00000 2.90395 D51 2.30981 0.00000 0.00000 0.00000 0.00000 2.30981 D52 -0.81544 0.00000 0.00000 0.00000 0.00000 -0.81544 D53 0.02046 0.00000 0.00000 0.00000 0.00000 0.02046 D54 3.06499 -0.00000 0.00000 -0.00000 -0.00000 3.06499 D55 -2.55091 0.00000 0.00000 0.00001 0.00001 -2.55091 D56 0.49362 -0.00000 0.00000 -0.00000 -0.00000 0.49362 D57 1.17486 0.00000 0.00000 0.00000 0.00000 1.17486 D58 -2.06380 0.00000 0.00000 -0.00000 -0.00000 -2.06380 D59 -0.23622 0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 -0.00000 -0.00000 -2.57341 D61 2.28089 0.00000 0.00000 0.00000 0.00000 2.28090 D62 -0.05630 0.00000 0.00000 0.00000 0.00000 -0.05629 D63 3.12890 -0.00000 0.00000 -0.00000 -0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91797 0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 -0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 -0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 -0.00000 0.00000 -0.00001 -0.00001 2.79424 D74 -0.24736 0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 0.00001 0.00001 -0.05143 D76 3.07329 0.00000 0.00000 0.00001 0.00001 3.07330 D77 1.28509 0.00000 0.00000 0.00001 0.00001 1.28510 D78 -1.87336 0.00000 0.00000 0.00001 0.00001 -1.87336 D79 -2.66927 0.00000 0.00000 0.00001 0.00001 -2.66926 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 -0.00001 -0.00001 -2.95250 D86 0.18970 -0.00000 0.00000 -0.00001 -0.00001 0.18970 D87 0.19965 -0.00000 0.00000 -0.00001 -0.00001 0.19964 D88 -2.94134 0.00000 0.00000 -0.00001 -0.00001 -2.94135 D89 -3.13200 0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D94 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.743357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727211 5.241089 7.313615 2 9 0 -1.081360 8.017136 3.886892 3 9 0 3.942446 9.708325 4.066139 4 8 0 3.113867 5.632730 4.849608 5 1 0 3.282122 5.418401 3.910316 6 7 0 5.206264 7.486942 0.927403 7 7 0 4.349403 6.049184 2.434145 8 7 0 4.957288 7.084207 3.061991 9 7 0 2.067182 7.504673 8.473889 10 7 0 -0.540575 9.411104 15.373825 11 6 0 4.522821 6.339695 1.157284 12 6 0 5.457105 7.928632 2.149189 13 6 0 4.960863 7.154024 4.513249 14 6 0 3.562650 6.916480 5.053998 15 6 0 2.450273 8.030525 4.955648 16 6 0 1.092422 7.559615 4.617339 17 6 0 0.153111 8.435551 4.211291 18 6 0 0.395680 9.854131 4.353563 19 6 0 1.685392 10.264651 4.333156 20 6 0 2.693467 9.394604 4.472761 21 6 0 3.119542 7.537867 6.307040 22 6 0 2.338259 6.871697 7.369262 23 6 0 1.066924 5.465429 8.879552 24 6 0 1.346004 6.720202 9.346121 25 6 0 0.942466 7.281830 10.650004 26 6 0 0.409308 6.470507 11.659568 27 6 0 0.024142 7.012982 12.874867 28 6 0 0.174531 8.386490 13.099251 29 6 0 0.712705 9.206915 12.101777 30 6 0 1.092261 8.653151 10.889199 31 6 0 -0.220860 8.953115 14.357201 32 1 0 4.143337 5.700731 0.373294 33 1 0 5.982929 8.833407 2.414373 34 1 0 0.856107 6.508073 4.713489 35 1 0 -0.443185 10.491876 4.627506 36 1 0 3.765444 8.310120 6.711938 37 1 0 0.508864 4.673438 9.356972 38 1 0 0.301176 5.402503 11.506948 39 1 0 -0.386366 6.377573 13.651153 40 1 0 0.829836 10.270149 12.277756 41 1 0 1.509396 9.282304 10.112204 42 1 0 5.360750 8.120042 4.807269 43 1 0 5.603795 6.363898 4.908952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228474 0.000000 3 F 5.950594 5.303855 0.000000 4 O 2.854387 4.920584 4.232120 0.000000 5 H 3.745882 5.078775 4.343243 0.978016 0.000000 6 N 7.611266 6.969498 4.047646 4.816629 4.108400 7 N 5.598047 5.956215 4.027199 2.744894 1.927708 8 N 5.648609 6.165719 2.987342 2.949671 2.510128 9 N 2.566248 5.587171 5.272662 4.211310 5.162830 10 N 9.354083 11.583835 12.167563 11.763937 12.726615 11 C 6.850021 6.455340 4.488423 4.014749 3.157104 12 C 6.914209 6.766016 3.022613 4.249022 3.759439 13 C 4.685923 6.135613 2.785953 2.416375 2.488792 14 C 3.358815 4.913290 2.985718 1.375207 1.905504 15 C 3.723410 3.689830 2.415124 2.490185 2.933919 16 C 3.612261 2.338420 3.611566 2.802334 3.143162 17 C 4.723007 1.343215 4.000010 4.126661 4.357120 18 C 5.640482 2.402911 3.561379 5.045277 5.310717 19 C 5.841323 3.592407 2.339892 4.874623 5.120008 20 C 5.124040 4.060786 1.350448 3.804003 4.058700 21 C 2.868269 4.871796 3.226406 2.398684 3.203569 22 C 1.742228 5.013255 4.640097 2.912948 3.868754 23 C 1.714196 6.004413 7.031340 4.523098 5.440829 24 C 2.542474 6.113699 6.599136 4.952430 5.915337 25 C 3.988977 7.097621 7.631188 6.409298 7.373584 26 C 4.704854 8.064034 8.979237 7.375098 8.331320 27 C 6.080097 9.111211 10.010578 8.709551 9.670589 28 C 6.765940 9.304904 9.876312 9.180386 10.144121 29 C 6.299484 8.492266 8.674913 8.434117 9.383751 30 C 4.982984 7.359446 7.469344 7.048864 7.997743 31 C 8.196720 10.547222 11.126968 10.608472 11.571624 32 H 7.363219 6.708842 5.453280 4.593672 3.651291 33 H 7.417442 7.262148 2.767197 4.940265 4.603745 34 H 3.020716 2.591199 4.492902 2.425332 2.778133 35 H 6.284629 2.660848 4.490306 6.026047 6.335015 36 H 3.733010 5.617672 2.997759 3.325844 4.055209 37 H 2.445793 6.605369 8.070470 5.293638 6.157271 38 H 4.432119 8.173920 9.336198 7.230796 8.160583 39 H 6.776666 9.925320 11.032000 9.501243 10.452833 40 H 7.123161 8.895805 8.799696 9.049853 9.978338 41 H 4.920464 6.860553 6.531166 6.602169 7.519024 42 H 5.269986 6.508339 2.254663 3.352163 3.524781 43 H 4.697980 6.961976 3.828264 2.595741 2.698407 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173347 6.618572 6.149646 0.000000 10 N 15.666131 14.235509 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400701 12 C 1.323167 2.200120 1.340179 7.188404 14.596605 13 C 3.609618 2.432535 1.452941 4.917623 12.381937 14 C 4.478357 2.869636 2.437466 3.778631 11.382374 15 C 4.910980 3.726981 3.281247 3.577891 10.926555 16 C 5.526717 4.201864 4.193126 3.978210 11.036154 17 C 6.100666 5.144109 5.121243 4.764446 11.226535 18 C 6.362694 5.813236 5.490801 5.029011 11.068831 19 C 5.631284 5.336044 4.736707 4.990883 11.295125 20 C 4.745828 4.253224 3.528894 4.469127 11.370686 21 C 5.770398 4.327592 3.756788 2.409108 9.955505 22 C 7.078243 5.392273 5.045499 1.301669 8.877460 23 C 9.190066 7.256632 7.183271 2.307292 7.767110 24 C 9.293239 7.566114 7.257007 1.377055 6.865374 25 C 10.618428 8.979252 8.586955 2.459699 5.389593 26 C 11.799292 10.040433 9.745721 3.737191 4.831676 27 C 13.031536 11.342199 10.983330 4.876923 3.509229 28 C 13.201568 11.689184 11.194520 5.074810 2.595169 29 C 12.166224 10.800924 10.209805 4.230107 3.509801 30 C 10.840776 9.427489 8.869340 2.846610 4.832445 31 C 14.558942 13.095014 12.565341 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554780 16.146883 33 H 2.151106 3.228110 2.128626 7.335962 14.520235 34 H 5.849487 4.196321 4.458594 4.074374 11.136475 35 H 7.391662 6.893275 6.574812 5.479050 10.800969 36 H 6.017842 4.873638 4.030567 2.576298 9.735618 37 H 10.051815 8.035418 8.076327 3.350236 7.729770 38 H 11.846162 9.956008 9.789015 4.091130 5.632953 39 H 13.942813 12.180174 11.882101 5.839034 3.491947 40 H 12.479178 11.273890 10.588504 4.862951 3.493083 41 H 10.062342 8.801778 8.150159 2.480962 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171466 43 H 4.155958 2.792349 2.085205 5.149542 12.512087 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054503 3.612662 1.517839 0.000000 15 C 4.645636 4.114320 2.695744 1.577388 0.000000 16 C 5.022730 5.027762 3.891038 2.589657 1.476471 17 C 5.728345 5.713280 4.984774 3.826577 2.448482 18 C 6.292913 5.846779 5.306314 4.376083 2.812364 19 C 5.791584 4.944948 4.520746 3.905632 2.442101 20 C 4.865326 3.896890 3.187933 2.689686 1.467322 21 C 5.470356 4.785877 2.599132 1.467167 1.586472 22 C 6.606362 6.171991 3.887747 2.619463 2.679732 23 C 8.505351 8.404692 6.089230 4.792605 4.887780 24 C 8.791701 8.375994 6.050790 4.834704 4.713025 25 C 10.189126 9.646977 7.336458 6.189840 5.937989 26 C 11.279897 10.865251 8.500219 7.333213 7.179258 27 C 12.569534 12.058013 9.711219 8.584657 8.344791 28 C 12.872745 12.166308 9.906936 8.852478 8.463095 29 C 11.938169 11.099430 8.935713 7.939740 7.447832 30 C 10.575017 9.796150 7.606984 6.570267 6.118733 31 C 14.267806 13.502755 11.269001 10.247556 9.817094 32 H 1.080241 3.137408 4.463142 4.870753 5.412242 33 H 3.151316 1.079551 2.875800 4.062017 4.425196 34 H 5.110748 5.455530 4.160093 2.758282 2.217626 35 H 7.344676 6.893888 6.352798 5.386285 3.812876 36 H 5.942254 4.881181 2.756777 2.175344 2.211878 37 H 9.280255 9.329175 7.031021 5.733448 5.866068 38 H 11.216781 10.978733 8.584425 7.387145 7.378662 39 H 13.423797 12.994119 10.615886 9.476087 9.294654 40 H 12.359269 11.379024 9.330767 8.420098 7.826558 41 H 9.895973 8.990352 6.913067 5.949657 5.389088 42 H 4.146584 2.666704 1.086070 2.177751 2.915632 43 H 3.904370 3.175878 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639087 3.741352 4.074380 3.659010 2.644539 22 C 3.098132 4.146480 4.665079 4.599599 3.857583 23 C 4.748971 5.607971 6.340019 6.639634 6.124039 24 C 4.809397 5.543636 5.970783 6.148830 5.719940 25 C 6.040919 6.588716 6.823552 7.025078 6.759300 26 C 7.158617 7.707391 8.051509 8.348666 8.088134 27 C 8.344268 8.780541 8.990150 9.289452 9.131966 28 C 8.571411 8.888121 8.870734 9.091458 9.043099 29 C 7.672979 7.947825 7.781659 7.900405 7.884195 30 C 6.366479 6.747133 6.681475 6.777199 6.654644 31 C 9.926302 10.165984 10.063037 10.287633 10.314570 32 H 5.547562 6.175059 6.865726 6.523140 5.705475 33 H 5.512953 6.113426 6.001640 4.919249 3.920773 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395215 4.393314 3.715563 2.709086 37 H 5.579846 6.384207 7.203228 7.608193 7.135644 38 H 7.262639 7.902400 8.425962 8.776094 8.434436 39 H 9.230052 9.676638 9.957070 10.306630 10.140549 40 H 8.130064 8.300095 7.946974 7.990537 8.072029 41 H 5.773653 6.113696 5.893157 5.864586 5.763501 42 H 4.309150 5.251118 5.278715 4.281634 2.975030 43 H 4.676245 5.872685 6.294016 5.558894 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492886 5.521989 4.950447 3.765428 2.422063 30 C 5.133216 4.137154 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620195 5.705426 4.229637 32 H 6.295440 7.319361 9.048542 9.453888 10.879164 33 H 5.003025 6.456226 8.792549 8.603245 9.779533 34 H 2.953476 3.063026 4.299724 4.663290 5.987350 35 H 4.923416 5.325350 6.754664 6.300162 6.963828 36 H 1.085130 2.130257 4.480271 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840318 2.737433 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758850 4.154231 6.485939 6.219237 7.373017 43 H 3.082915 4.120039 6.095582 6.159887 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912830 13.227966 13.598334 12.712981 11.340639 33 H 11.050890 12.175509 12.169791 11.034517 9.786409 34 H 6.960535 8.219196 8.620556 7.867090 6.541905 35 H 8.145431 8.963262 8.751268 7.671502 6.704275 36 H 6.255148 7.325408 7.327909 6.258900 4.971226 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736072 9.783906 8.717538 7.449434 43 H 8.518503 9.747289 10.032387 9.151079 7.833133 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458546 4.166984 0.000000 34 H 10.006961 5.504087 6.080906 0.000000 35 H 9.853130 7.879693 6.995957 4.191210 0.000000 36 H 8.646046 6.865138 4.864168 3.963006 5.178559 37 H 6.621966 9.745316 9.770896 5.004837 7.558338 38 H 4.582936 11.781740 11.257368 6.905166 8.589675 39 H 2.675690 14.045564 13.147786 9.024556 9.917506 40 H 2.676309 13.174790 11.220737 8.448198 7.758613 41 H 4.595884 10.705684 8.914629 6.104856 5.946222 42 H 11.092771 5.195700 2.573314 4.785296 6.272446 43 H 11.397371 4.810916 3.530600 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591473 2.279708 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590740 6.321170 4.956572 4.303199 0.000000 41 H 4.194843 4.776305 4.296273 4.955355 2.475330 42 H 2.491765 7.491306 8.824399 10.690175 8.997796 43 H 3.227704 6.971432 8.519132 10.597562 9.609827 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235678 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798711703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457229786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000014 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2317 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1917 11. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001415 -0.000000270 -0.000000063 2 9 -0.000000279 -0.000001669 0.000000039 3 9 -0.000001178 0.000001260 0.000000226 4 8 0.000000986 0.000000598 0.000000082 5 1 0.000001227 0.000000757 -0.000000204 6 7 -0.000000345 0.000002188 -0.000000013 7 7 0.000001100 0.000001361 -0.000000150 8 7 0.000000254 0.000001837 -0.000000040 9 7 0.000000154 -0.000000207 0.000000062 10 7 -0.000000941 -0.000002001 0.000000019 11 6 0.000000926 0.000001487 -0.000000141 12 6 -0.000000174 0.000002028 0.000000045 13 6 0.000000205 0.000001656 -0.000000023 14 6 0.000000374 0.000001145 -0.000000007 15 6 -0.000000385 0.000000129 -0.000000111 16 6 0.000000105 -0.000000502 0.000000002 17 6 -0.000000453 -0.000000875 0.000000010 18 6 -0.000001361 -0.000000975 0.000000136 19 6 -0.000001300 -0.000000144 0.000000287 20 6 -0.000001190 0.000000442 -0.000000130 21 6 -0.000000036 0.000000467 0.000000126 22 6 0.000000383 0.000000139 -0.000000118 23 6 0.000001023 -0.000000649 -0.000000147 24 6 0.000000592 -0.000000616 -0.000000019 25 6 0.000000182 -0.000000902 0.000000011 26 6 0.000000704 -0.000001216 -0.000000064 27 6 0.000000344 -0.000001630 -0.000000090 28 6 -0.000000374 -0.000001473 -0.000000027 29 6 -0.000000819 -0.000001049 0.000000003 30 6 -0.000000622 -0.000000815 0.000000023 31 6 -0.000000856 -0.000001566 0.000000355 32 1 0.000001061 0.000001434 -0.000000116 33 1 -0.000000787 0.000002399 0.000000020 34 1 0.000000595 -0.000000610 -0.000000057 35 1 -0.000001633 -0.000001317 0.000000179 36 1 -0.000000409 0.000000919 -0.000000003 37 1 0.000001604 -0.000001051 -0.000000151 38 1 0.000001242 -0.000001288 -0.000000113 39 1 0.000000699 -0.000001782 -0.000000024 40 1 -0.000001486 -0.000001002 0.000000160 41 1 -0.000000933 -0.000000531 0.000000098 42 1 -0.000000287 0.000001879 0.000000013 43 1 0.000000672 0.000002015 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000093 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 124 164 DE= -1.36D-11 DEPred=-1.74D-11 R= 7.83D-01 Trust test= 7.83D-01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00390 0.00611 0.00848 0.01085 0.01104 Eigenvalues --- 0.01299 0.01551 0.01628 0.01694 0.01824 Eigenvalues --- 0.01880 0.01954 0.02044 0.02074 0.02104 Eigenvalues --- 0.02130 0.02155 0.02168 0.02201 0.02213 Eigenvalues --- 0.02226 0.02247 0.02269 0.02350 0.02451 Eigenvalues --- 0.02498 0.02577 0.02621 0.02690 0.02809 Eigenvalues --- 0.03519 0.03941 0.05093 0.05311 0.05741 Eigenvalues --- 0.05815 0.06241 0.06336 0.07212 0.07592 Eigenvalues --- 0.08055 0.08368 0.09140 0.10240 0.12614 Eigenvalues --- 0.13336 0.14835 0.15725 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16016 0.16050 0.16096 Eigenvalues --- 0.16702 0.17843 0.18383 0.19975 0.21297 Eigenvalues --- 0.21978 0.22526 0.22869 0.23084 0.23898 Eigenvalues --- 0.24252 0.24370 0.24565 0.24984 0.25014 Eigenvalues --- 0.25330 0.25533 0.26013 0.27176 0.27807 Eigenvalues --- 0.28826 0.29922 0.30791 0.31206 0.32441 Eigenvalues --- 0.32708 0.33222 0.34407 0.34812 0.35018 Eigenvalues --- 0.35070 0.35233 0.35268 0.35367 0.35425 Eigenvalues --- 0.35455 0.35506 0.35624 0.35787 0.35842 Eigenvalues --- 0.35988 0.36072 0.36677 0.40653 0.41437 Eigenvalues --- 0.42532 0.42556 0.43242 0.45862 0.46591 Eigenvalues --- 0.46732 0.47842 0.48446 0.48618 0.49964 Eigenvalues --- 0.50612 0.51276 0.51926 0.52540 0.53750 Eigenvalues --- 0.54866 0.56932 0.57686 0.58196 0.61348 Eigenvalues --- 0.64790 0.67435 1.28549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.54080691D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.89814209D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 0.00000 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3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.978221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727202 5.241092 7.313610 2 9 0 -1.081357 8.017143 3.886890 3 9 0 3.942451 9.708332 4.066155 4 8 0 3.113867 5.632731 4.849607 5 1 0 3.282132 5.418395 3.910319 6 7 0 5.206242 7.486945 0.927401 7 7 0 4.349428 6.049164 2.434148 8 7 0 4.957289 7.084203 3.061990 9 7 0 2.067188 7.504670 8.473891 10 7 0 -0.540579 9.411106 15.373822 11 6 0 4.522831 6.339680 1.157285 12 6 0 5.457079 7.928642 2.149186 13 6 0 4.960865 7.154022 4.513248 14 6 0 3.562652 6.916480 5.053998 15 6 0 2.450275 8.030525 4.955646 16 6 0 1.092425 7.559617 4.617334 17 6 0 0.153115 8.435556 4.211291 18 6 0 0.395684 9.854134 4.353573 19 6 0 1.685395 10.264655 4.333170 20 6 0 2.693470 9.394606 4.472769 21 6 0 3.119544 7.537865 6.307040 22 6 0 2.338260 6.871695 7.369262 23 6 0 1.066914 5.465433 8.879547 24 6 0 1.346005 6.720202 9.346120 25 6 0 0.942468 7.281830 10.650003 26 6 0 0.409312 6.470507 11.659569 27 6 0 0.024145 7.012982 12.874867 28 6 0 0.174531 8.386490 13.099249 29 6 0 0.712704 9.206915 12.101775 30 6 0 1.092261 8.653151 10.889197 31 6 0 -0.220862 8.953116 14.357198 32 1 0 4.143359 5.700707 0.373298 33 1 0 5.982880 8.833430 2.414366 34 1 0 0.856109 6.508074 4.713478 35 1 0 -0.443181 10.491878 4.627520 36 1 0 3.765445 8.310119 6.711938 37 1 0 0.508849 4.673444 9.356965 38 1 0 0.301182 5.402502 11.506949 39 1 0 -0.386363 6.377572 13.651153 40 1 0 0.829833 10.270150 12.277754 41 1 0 1.509396 9.282304 10.112202 42 1 0 5.360754 8.120039 4.807267 43 1 0 5.603797 6.363895 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228468 0.000000 3 F 5.950591 5.303857 0.000000 4 O 2.854388 4.920585 4.232124 0.000000 5 H 3.745883 5.078787 4.343255 0.978016 0.000000 6 N 7.611258 6.969475 4.047654 4.816621 4.108393 7 N 5.598054 5.956243 4.027231 2.744899 1.927711 8 N 5.648610 6.165719 2.987356 2.949670 2.510125 9 N 2.566248 5.587176 5.272653 4.211309 5.162831 10 N 9.354083 11.583833 12.167549 11.763936 12.726617 11 C 6.850020 6.455350 4.488450 4.014747 3.157101 12 C 6.914202 6.765988 3.022609 4.249015 3.759431 13 C 4.685927 6.135614 2.785958 2.416375 2.488788 14 C 3.358817 4.913290 2.985719 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933925 16 C 3.612258 2.338420 3.611568 2.802333 3.143170 17 C 4.723001 1.343215 4.000011 4.126661 4.357132 18 C 5.640472 2.402910 3.561380 5.045277 5.310729 19 C 5.841315 3.592408 2.339892 4.874625 5.120020 20 C 5.124036 4.060786 1.350449 3.804004 4.058710 21 C 2.868269 4.871796 3.226402 2.398683 3.203570 22 C 1.742228 5.013257 4.640092 2.912947 3.868755 23 C 1.714196 6.004409 7.031334 4.523099 5.440831 24 C 2.542474 6.113701 6.599128 4.952429 5.915338 25 C 3.988977 7.097623 7.631178 6.409298 7.373586 26 C 4.704853 8.064038 8.979227 7.375097 8.331321 27 C 6.080096 9.111213 10.010567 8.709550 9.670590 28 C 6.765939 9.304904 9.876299 9.180385 10.144122 29 C 6.299483 8.492264 8.674899 8.434116 9.383752 30 C 4.982983 7.359445 7.469330 7.048863 7.997745 31 C 8.196720 10.547220 11.126954 10.608471 11.571626 32 H 7.363220 6.708865 5.453313 4.593672 3.651291 33 H 7.417432 7.262100 2.767166 4.940254 4.603735 34 H 3.020718 2.591199 4.492904 2.425330 2.778138 35 H 6.284616 2.660848 4.490306 6.026046 6.335027 36 H 3.733012 5.617670 2.997749 3.325844 4.055210 37 H 2.445793 6.605361 8.070464 5.293640 6.157273 38 H 4.432119 8.173926 9.336189 7.230795 8.160583 39 H 6.776666 9.925324 11.031989 9.501243 10.452834 40 H 7.123160 8.895801 8.799681 9.049852 9.978340 41 H 4.920463 6.860550 6.531152 6.602168 7.519025 42 H 5.269990 6.508339 2.254663 3.352163 3.524779 43 H 4.697985 6.961977 3.828267 2.595741 2.698400 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173339 6.618581 6.149646 0.000000 10 N 15.666123 14.235519 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805133 15.400704 12 C 1.323167 2.200120 1.340179 7.188394 14.596596 13 C 3.609618 2.432534 1.452941 4.917623 12.381938 14 C 4.478350 2.869646 2.437465 3.778631 11.382374 15 C 4.910966 3.727000 3.281247 3.577894 10.926555 16 C 5.526696 4.201885 4.193124 3.978217 11.036157 17 C 6.100647 5.144137 5.121244 4.764449 11.226531 18 C 6.362681 5.813268 5.490806 5.029008 11.068819 19 C 5.631278 5.336077 4.736715 4.990877 11.295110 20 C 4.745822 4.253252 3.528900 4.469123 11.370678 21 C 5.770391 4.327602 3.756789 2.409107 9.955504 22 C 7.078236 5.392282 5.045499 1.301669 8.877460 23 C 9.190058 7.256639 7.183273 2.307292 7.767109 24 C 9.293231 7.566122 7.257008 1.377055 6.865374 25 C 10.618419 8.979261 8.586955 2.459699 5.389593 26 C 11.799284 10.040440 9.745721 3.737190 4.831676 27 C 13.031527 11.342206 10.983330 4.876922 3.509229 28 C 13.201559 11.689193 11.194521 5.074810 2.595169 29 C 12.166216 10.800934 10.209805 4.230108 3.509801 30 C 10.840768 9.427499 8.869341 2.846611 4.832445 31 C 14.558934 13.095023 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554787 16.146890 33 H 2.151106 3.228110 2.128627 7.335945 14.520218 34 H 5.849463 4.196334 4.458589 4.074386 11.136484 35 H 7.391650 6.893307 6.574817 5.479045 10.800952 36 H 6.017838 4.873648 4.030568 2.576297 9.735618 37 H 10.051807 8.035425 8.076329 3.350236 7.729768 38 H 11.846153 9.956013 9.789013 4.091128 5.632954 39 H 13.942805 12.180180 11.882101 5.839033 3.491947 40 H 12.479170 11.273901 10.588506 4.862951 3.493082 41 H 10.062333 8.801789 8.150160 2.480963 5.648330 42 H 3.934214 3.308021 2.069235 4.966929 12.171469 43 H 4.155963 2.792337 2.085204 5.149541 12.512089 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612652 1.517840 0.000000 15 C 4.645642 4.114301 2.695744 1.577388 0.000000 16 C 5.022735 5.027736 3.891037 2.589657 1.476470 17 C 5.728356 5.713254 4.984774 3.826577 2.448481 18 C 6.292932 5.846756 5.306315 4.376082 2.812363 19 C 5.791608 4.944931 4.520749 3.905633 2.442101 20 C 4.865344 3.896873 3.187936 2.689687 1.467322 21 C 5.470360 4.785868 2.599133 1.467167 1.586474 22 C 6.606364 6.171982 3.887748 2.619464 2.679734 23 C 8.505351 8.404684 6.089233 4.792606 4.887779 24 C 8.791702 8.375985 6.050791 4.834704 4.713026 25 C 10.189128 9.646967 7.336458 6.189840 5.937990 26 C 11.279898 10.865242 8.500219 7.333213 7.179259 27 C 12.569536 12.058003 9.711219 8.584657 8.344792 28 C 12.872748 12.166299 9.906936 8.852478 8.463096 29 C 11.938173 11.099419 8.935714 7.939740 7.447832 30 C 10.575021 9.796139 7.606985 6.570267 6.118733 31 C 14.267809 13.502745 11.269002 10.247556 9.817094 32 H 1.080241 3.137408 4.463141 4.870757 5.412255 33 H 3.151316 1.079551 2.875801 4.062002 4.425162 34 H 5.110744 5.455504 4.160092 2.758283 2.217626 35 H 7.344696 6.893866 6.352799 5.386284 3.812875 36 H 5.942258 4.881174 2.756778 2.175344 2.211878 37 H 9.280255 9.329168 7.031025 5.733450 5.866066 38 H 11.216780 10.978724 8.584423 7.387144 7.378663 39 H 13.423798 12.994110 10.615887 9.476087 9.294655 40 H 12.359274 11.379014 9.330768 8.420098 7.826558 41 H 9.895977 8.990341 6.913068 5.949657 5.389088 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904365 3.175887 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639089 3.741352 4.074377 3.659007 2.644537 22 C 3.098136 4.146480 4.665074 4.599594 3.857580 23 C 4.748971 5.607966 6.340007 6.639624 6.124034 24 C 4.809401 5.543635 5.970776 6.148821 5.719935 25 C 6.040923 6.588716 6.823544 7.025068 6.759294 26 C 7.158623 7.707392 8.051502 8.348657 8.088129 27 C 8.344273 8.780541 8.990141 9.289442 9.131960 28 C 8.571414 8.888119 8.870723 9.091444 9.043092 29 C 7.672982 7.947822 7.781647 7.900391 7.884187 30 C 6.366482 6.747131 6.681464 6.777186 6.654636 31 C 9.926305 10.165981 10.063025 10.287619 10.314562 32 H 5.547575 6.175082 6.865757 6.523174 5.705501 33 H 5.512913 6.113379 6.001593 4.919206 3.920734 34 H 1.082050 2.112246 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477881 4.395213 4.393308 3.715556 2.709081 37 H 5.579844 6.384199 7.203213 7.608181 7.135637 38 H 7.262645 7.902403 8.425957 8.776086 8.434431 39 H 9.230057 9.676639 9.957062 10.306620 10.140543 40 H 8.130066 8.300090 7.946961 7.990521 8.072020 41 H 5.773655 6.113692 5.893144 5.864572 5.763493 42 H 4.309151 5.251119 5.278716 4.281636 2.975032 43 H 4.676244 5.872686 6.294017 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137154 3.768406 2.486315 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295447 7.319366 9.048544 9.453893 10.879170 33 H 5.003009 6.456211 8.792536 8.603230 9.779516 34 H 2.953480 3.063034 4.299729 4.663300 5.987361 35 H 4.923412 5.325343 6.754649 6.300152 6.963816 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288242 4.840317 2.737434 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889764 4.632822 3.404749 41 H 4.484964 3.744565 4.035311 2.679169 2.147681 42 H 2.758853 4.154233 6.485943 6.219240 7.373019 43 H 3.082916 4.120039 6.095587 6.159888 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912834 13.227971 13.598340 12.712989 11.340647 33 H 11.050875 12.175493 12.169774 11.034498 9.786389 34 H 6.960547 8.219207 8.620566 7.867099 6.541913 35 H 8.145421 8.963250 8.751253 7.671486 6.704260 36 H 6.255146 7.325407 7.327908 6.258899 4.971225 37 H 2.922555 4.252530 5.282345 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736074 9.783908 8.717541 7.449437 43 H 8.518502 9.747289 10.032388 9.151081 7.833134 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458528 4.166984 0.000000 34 H 10.006970 5.504091 6.080870 0.000000 35 H 9.853114 7.879726 6.995911 4.191210 0.000000 36 H 8.646045 6.865145 4.864154 3.963009 5.178552 37 H 6.621964 9.745317 9.770885 5.004840 7.558319 38 H 4.582937 11.781742 11.257354 6.905178 8.589666 39 H 2.675690 14.045568 13.147771 9.024567 9.917495 40 H 2.676309 13.174799 11.220716 8.448205 7.758596 41 H 4.595884 10.705693 8.914608 6.104863 5.946206 42 H 11.092774 5.195701 2.573314 4.785296 6.272447 43 H 11.397373 4.810909 3.530617 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591471 2.279711 0.000000 39 H 8.314142 4.705902 2.453792 0.000000 40 H 6.590739 6.321167 4.956572 4.303199 0.000000 41 H 4.194842 4.776303 4.296273 4.955355 2.475330 42 H 2.491769 7.491312 8.824399 10.690176 8.997799 43 H 3.227706 6.971438 8.519130 10.597562 9.609829 41 42 43 41 H 0.000000 42 H 6.657789 0.000000 43 H 7.235679 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798712695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457230744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000013 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1689 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3419 2683. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001325 -0.000000333 -0.000000114 2 9 -0.000000210 -0.000001643 0.000000036 3 9 -0.000001210 0.000001099 0.000000058 4 8 0.000001190 0.000000619 -0.000000190 5 1 0.000001163 0.000000860 -0.000000012 6 7 0.000000068 0.000002114 -0.000000056 7 7 0.000000773 0.000001463 -0.000000090 8 7 0.000000245 0.000001746 -0.000000109 9 7 0.000000046 -0.000000078 0.000000004 10 7 -0.000001008 -0.000001909 0.000000180 11 6 0.000000693 0.000001588 0.000000046 12 6 -0.000000173 0.000002055 -0.000000083 13 6 0.000000255 0.000001767 -0.000000057 14 6 0.000000263 0.000000580 -0.000000010 15 6 -0.000000089 0.000000418 0.000000090 16 6 -0.000000092 -0.000000439 0.000000006 17 6 -0.000000553 -0.000001143 0.000000079 18 6 -0.000001233 -0.000000689 0.000000106 19 6 -0.000001609 -0.000000120 0.000000066 20 6 -0.000000964 0.000000352 0.000000242 21 6 0.000000082 0.000000668 -0.000000175 22 6 0.000000311 0.000000053 -0.000000021 23 6 0.000001238 -0.000000731 -0.000000148 24 6 0.000000472 -0.000000583 -0.000000029 25 6 0.000000187 -0.000000854 -0.000000033 26 6 0.000000610 -0.000001259 -0.000000071 27 6 0.000000335 -0.000001495 0.000000063 28 6 -0.000000431 -0.000001421 0.000000051 29 6 -0.000000912 -0.000001030 0.000000108 30 6 -0.000000540 -0.000000832 0.000000076 31 6 -0.000000681 -0.000001826 -0.000000036 32 1 0.000001026 0.000001448 -0.000000082 33 1 -0.000000694 0.000002340 0.000000085 34 1 0.000000611 -0.000000613 -0.000000056 35 1 -0.000001644 -0.000001377 0.000000155 36 1 -0.000000417 0.000000877 0.000000062 37 1 0.000001669 -0.000001035 -0.000000162 38 1 0.000001245 -0.000001252 -0.000000085 39 1 0.000000721 -0.000001769 -0.000000070 40 1 -0.000001474 -0.000001050 0.000000140 41 1 -0.000000945 -0.000000535 0.000000094 42 1 -0.000000319 0.000001912 0.000000023 43 1 0.000000671 0.000002054 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000035 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 124 165 DE= -2.32D-11 DEPred=-2.98D-11 R= 7.79D-01 Trust test= 7.79D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00390 0.00618 0.00850 0.01080 0.01103 Eigenvalues --- 0.01299 0.01551 0.01625 0.01693 0.01823 Eigenvalues --- 0.01881 0.01954 0.02041 0.02074 0.02104 Eigenvalues --- 0.02130 0.02155 0.02168 0.02201 0.02213 Eigenvalues --- 0.02225 0.02247 0.02267 0.02349 0.02449 Eigenvalues --- 0.02493 0.02576 0.02623 0.02690 0.02796 Eigenvalues --- 0.03516 0.03934 0.05100 0.05311 0.05703 Eigenvalues --- 0.05809 0.06244 0.06338 0.07199 0.07592 Eigenvalues --- 0.08086 0.08368 0.09140 0.10240 0.12617 Eigenvalues --- 0.13323 0.14851 0.15737 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16016 0.16051 0.16097 Eigenvalues --- 0.16701 0.17843 0.18385 0.20000 0.21307 Eigenvalues --- 0.21978 0.22526 0.22871 0.23085 0.23899 Eigenvalues --- 0.24252 0.24357 0.24565 0.24984 0.25015 Eigenvalues --- 0.25326 0.25537 0.26011 0.27167 0.27812 Eigenvalues --- 0.28863 0.29951 0.30807 0.31215 0.32442 Eigenvalues --- 0.32805 0.33241 0.34410 0.34816 0.35020 Eigenvalues --- 0.35071 0.35234 0.35274 0.35368 0.35425 Eigenvalues --- 0.35459 0.35506 0.35624 0.35787 0.35834 Eigenvalues --- 0.35989 0.36072 0.36723 0.40641 0.41442 Eigenvalues --- 0.42534 0.42559 0.43281 0.45860 0.46592 Eigenvalues --- 0.46737 0.47845 0.48447 0.48612 0.49964 Eigenvalues --- 0.50644 0.51301 0.51960 0.52540 0.53777 Eigenvalues --- 0.54864 0.56937 0.57658 0.58222 0.61341 Eigenvalues --- 0.64800 0.67347 1.28567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.60696283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.89834509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 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0.00000 0.00000 0.00000 2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 -0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 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0.00000 1.28510 D78 -1.87336 -0.00000 0.00000 0.00000 0.00000 -1.87336 D79 -2.66927 0.00000 0.00000 0.00000 0.00000 -2.66926 D80 0.45546 0.00000 0.00000 0.00000 0.00000 0.45546 D81 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95249 0.00000 0.00000 -0.00000 -0.00000 -2.95250 D86 0.18970 -0.00000 0.00000 -0.00000 -0.00000 0.18970 D87 0.19965 -0.00000 0.00000 -0.00000 -0.00000 0.19965 D88 -2.94133 -0.00000 0.00000 -0.00001 -0.00001 -2.94134 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.012556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727204 5.241092 7.313611 2 9 0 -1.081358 8.017142 3.886888 3 9 0 3.942449 9.708330 4.066147 4 8 0 3.113867 5.632732 4.849608 5 1 0 3.282129 5.418398 3.910319 6 7 0 5.206249 7.486941 0.927402 7 7 0 4.349424 6.049167 2.434149 8 7 0 4.957290 7.084203 3.061991 9 7 0 2.067184 7.504673 8.473890 10 7 0 -0.540574 9.411102 15.373826 11 6 0 4.522831 6.339680 1.157287 12 6 0 5.457086 7.928638 2.149186 13 6 0 4.960864 7.154024 4.513249 14 6 0 3.562651 6.916481 5.053998 15 6 0 2.450273 8.030526 4.955646 16 6 0 1.092424 7.559618 4.617335 17 6 0 0.153113 8.435556 4.211289 18 6 0 0.395682 9.854135 4.353567 19 6 0 1.685394 10.264655 4.333163 20 6 0 2.693469 9.394607 4.472765 21 6 0 3.119542 7.537868 6.307039 22 6 0 2.338257 6.871698 7.369261 23 6 0 1.066917 5.465432 8.879548 24 6 0 1.346003 6.720203 9.346120 25 6 0 0.942466 7.281830 10.650003 26 6 0 0.409310 6.470506 11.659568 27 6 0 0.024145 7.012980 12.874868 28 6 0 0.174533 8.386488 13.099251 29 6 0 0.712705 9.206914 12.101778 30 6 0 1.092261 8.653151 10.889199 31 6 0 -0.220859 8.953113 14.357201 32 1 0 4.143358 5.700708 0.373299 33 1 0 5.982893 8.833423 2.414367 34 1 0 0.856108 6.508075 4.713481 35 1 0 -0.443183 10.491879 4.627511 36 1 0 3.765443 8.310121 6.711938 37 1 0 0.508854 4.673442 9.356966 38 1 0 0.301179 5.402502 11.506948 39 1 0 -0.386363 6.377571 13.651154 40 1 0 0.829835 10.270148 12.277757 41 1 0 1.509396 9.282304 10.112204 42 1 0 5.360751 8.120043 4.807268 43 1 0 5.603796 6.363899 4.908953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228471 0.000000 3 F 5.950592 5.303856 0.000000 4 O 2.854387 4.920585 4.232122 0.000000 5 H 3.745882 5.078784 4.343250 0.978016 0.000000 6 N 7.611258 6.969482 4.047651 4.816623 4.108394 7 N 5.598051 5.956238 4.027222 2.744898 1.927710 8 N 5.648609 6.165720 2.987352 2.949670 2.510125 9 N 2.566248 5.587175 5.272658 4.211309 5.162830 10 N 9.354083 11.583838 12.167557 11.763936 12.726616 11 C 6.850019 6.455350 4.488443 4.014747 3.157101 12 C 6.914203 6.765996 3.022609 4.249016 3.759432 13 C 4.685925 6.135614 2.785955 2.416375 2.488790 14 C 3.358816 4.913290 2.985719 1.375207 1.905505 15 C 3.723409 3.689830 2.415124 2.490184 2.933924 16 C 3.612259 2.338420 3.611567 2.802334 3.143169 17 C 4.723004 1.343215 4.000011 4.126662 4.357129 18 C 5.640477 2.402911 3.561379 5.045278 5.310726 19 C 5.841319 3.592408 2.339892 4.874624 5.120017 20 C 5.124037 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871796 3.226404 2.398683 3.203570 22 C 1.742228 5.013256 4.640094 2.912947 3.868754 23 C 1.714196 6.004412 7.031337 4.523097 5.440829 24 C 2.542474 6.113701 6.599132 4.952429 5.915337 25 C 3.988977 7.097625 7.631183 6.409297 7.373585 26 C 4.704853 8.064039 8.979232 7.375096 8.331320 27 C 6.080096 9.111215 10.010573 8.709550 9.670589 28 C 6.765939 9.304907 9.876306 9.180385 10.144121 29 C 6.299484 8.492269 8.674907 8.434116 9.383752 30 C 4.982983 7.359448 7.469338 7.048863 7.997744 31 C 8.196720 10.547225 11.126962 10.608471 11.571625 32 H 7.363218 6.708862 5.453304 4.593671 3.651290 33 H 7.417434 7.262113 2.767174 4.940257 4.603737 34 H 3.020717 2.591199 4.492903 2.425332 2.778138 35 H 6.284622 2.660848 4.490306 6.026047 6.335024 36 H 3.733011 5.617671 2.997753 3.325844 4.055210 37 H 2.445793 6.605366 8.070467 5.293638 6.157271 38 H 4.432119 8.173925 9.336194 7.230795 8.160582 39 H 6.776666 9.925326 11.031995 9.501242 10.452833 40 H 7.123161 8.895807 8.799690 9.049852 9.978339 41 H 4.920463 6.860554 6.531160 6.602168 7.519025 42 H 5.269989 6.508338 2.254661 3.352163 3.524780 43 H 4.697983 6.961977 3.828265 2.595742 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173342 6.618579 6.149646 0.000000 10 N 15.666127 14.235516 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400705 12 C 1.323167 2.200120 1.340179 7.188397 14.596599 13 C 3.609618 2.432535 1.452941 4.917623 12.381937 14 C 4.478352 2.869644 2.437466 3.778631 11.382374 15 C 4.910971 3.726997 3.281248 3.577893 10.926556 16 C 5.526703 4.201882 4.193126 3.978215 11.036158 17 C 6.100653 5.144133 5.121245 4.764449 11.226537 18 C 6.362685 5.813262 5.490806 5.029011 11.068829 19 C 5.631281 5.336070 4.736713 4.990880 11.295120 20 C 4.745825 4.253247 3.528899 4.469125 11.370683 21 C 5.770393 4.327600 3.756789 2.409107 9.955505 22 C 7.078238 5.392280 5.045499 1.301669 8.877460 23 C 9.190059 7.256636 7.183271 2.307292 7.767109 24 C 9.293234 7.566119 7.257007 1.377055 6.865374 25 C 10.618422 8.979258 8.586955 2.459699 5.389593 26 C 11.799286 10.040437 9.745721 3.737190 4.831676 27 C 13.031530 11.342203 10.983330 4.876923 3.509229 28 C 13.201563 11.689191 11.194521 5.074810 2.595169 29 C 12.166220 10.800932 10.209806 4.230107 3.509801 30 C 10.840772 9.427497 8.869341 2.846611 4.832445 31 C 14.558938 13.095021 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146890 33 H 2.151106 3.228110 2.128626 7.335950 14.520224 34 H 5.849471 4.196333 4.458591 4.074381 11.136482 35 H 7.391654 6.893301 6.574816 5.479048 10.800965 36 H 6.017840 4.873646 4.030568 2.576297 9.735618 37 H 10.051808 8.035421 8.076327 3.350236 7.729769 38 H 11.846155 9.956010 9.789013 4.091129 5.632954 39 H 13.942807 12.180178 11.882101 5.839034 3.491947 40 H 12.479175 11.273899 10.588506 4.862951 3.493082 41 H 10.062338 8.801787 8.150161 2.480963 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171468 43 H 4.155961 2.792340 2.085204 5.149540 12.512086 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612655 1.517840 0.000000 15 C 4.645642 4.114307 2.695744 1.577388 0.000000 16 C 5.022736 5.027744 3.891038 2.589657 1.476471 17 C 5.728356 5.713262 4.984774 3.826577 2.448481 18 C 6.292929 5.846763 5.306315 4.376083 2.812364 19 C 5.791603 4.944936 4.520748 3.905633 2.442101 20 C 4.865341 3.896878 3.187935 2.689687 1.467322 21 C 5.470359 4.785871 2.599132 1.467167 1.586473 22 C 6.606363 6.171985 3.887748 2.619463 2.679733 23 C 8.505350 8.404685 6.089231 4.792605 4.887780 24 C 8.791702 8.375987 6.050790 4.834704 4.713026 25 C 10.189128 9.646970 7.336458 6.189840 5.937991 26 C 11.279898 10.865245 8.500219 7.333213 7.179259 27 C 12.569535 12.058006 9.711218 8.584657 8.344793 28 C 12.872748 12.166302 9.906935 8.852478 8.463097 29 C 11.938173 11.099424 8.935714 7.939740 7.447834 30 C 10.575021 9.796144 7.606984 6.570267 6.118734 31 C 14.267809 13.502749 11.269001 10.247556 9.817095 32 H 1.080241 3.137408 4.463141 4.870756 5.412254 33 H 3.151316 1.079551 2.875800 4.062006 4.425171 34 H 5.110748 5.455512 4.160093 2.758283 2.217626 35 H 7.344693 6.893872 6.352799 5.386285 3.812876 36 H 5.942258 4.881177 2.756778 2.175344 2.211878 37 H 9.280254 9.329169 7.031023 5.733449 5.866067 38 H 11.216779 10.978727 8.584423 7.387144 7.378663 39 H 13.423798 12.994113 10.615886 9.476087 9.294656 40 H 12.359274 11.379018 9.330767 8.420098 7.826560 41 H 9.895978 8.990346 6.913068 5.949657 5.389090 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904366 3.175885 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741352 4.074378 3.659008 2.644538 22 C 3.098134 4.146480 4.665077 4.599596 3.857582 23 C 4.748971 5.607969 6.340013 6.639629 6.124036 24 C 4.809400 5.543637 5.970781 6.148826 5.719938 25 C 6.040923 6.588718 6.823550 7.025074 6.759298 26 C 7.158622 7.707394 8.051508 8.348663 8.088132 27 C 8.344272 8.780543 8.990148 9.289449 9.131964 28 C 8.571414 8.888123 8.870732 9.091453 9.043097 29 C 7.672982 7.947826 7.781656 7.900400 7.884192 30 C 6.366482 6.747135 6.681472 6.777194 6.654641 31 C 9.926306 10.165985 10.063035 10.287628 10.314568 32 H 5.547574 6.175080 6.865752 6.523168 5.705496 33 H 5.512924 6.113392 6.001605 4.919217 3.920744 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393310 3.715559 2.709083 37 H 5.579845 6.384203 7.203221 7.608187 7.135640 38 H 7.262643 7.902403 8.425961 8.776091 8.434434 39 H 9.230056 9.676641 9.957069 10.306627 10.140547 40 H 8.130068 8.300096 7.946971 7.990531 8.072026 41 H 5.773656 6.113696 5.893153 5.864581 5.763498 42 H 4.309150 5.251117 5.278715 4.281634 2.975029 43 H 4.676245 5.872686 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295445 7.319364 9.048542 9.453892 10.879168 33 H 5.003013 6.456215 8.792539 8.603234 9.779522 34 H 2.953478 3.063030 4.299727 4.663296 5.987357 35 H 4.923414 5.325347 6.754656 6.300158 6.963824 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288243 4.840318 2.737434 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953962 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744566 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373019 43 H 3.082916 4.120039 6.095584 6.159886 7.451862 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912832 13.227970 13.598339 12.712988 11.340646 33 H 11.050880 12.175498 12.169780 11.034504 9.786396 34 H 6.960543 8.219204 8.620563 7.867097 6.541911 35 H 8.145429 8.963259 8.751264 7.671497 6.704271 36 H 6.255147 7.325407 7.327908 6.258899 4.971225 37 H 2.922555 4.252530 5.282346 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736073 9.783907 8.717540 7.449436 43 H 8.518501 9.747287 10.032385 9.151078 7.833132 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458534 4.166984 0.000000 34 H 10.006968 5.504093 6.080880 0.000000 35 H 9.853126 7.879721 6.995922 4.191210 0.000000 36 H 8.646045 6.865144 4.864159 3.963008 5.178555 37 H 6.621965 9.745315 9.770887 5.004839 7.558328 38 H 4.582937 11.781740 11.257358 6.905174 8.589673 39 H 2.675690 14.045566 13.147776 9.024564 9.917504 40 H 2.676309 13.174799 11.220724 8.448204 7.758608 41 H 4.595884 10.705693 8.914615 6.104862 5.946217 42 H 11.092773 5.195701 2.573314 4.785295 6.272445 43 H 11.397369 4.810911 3.530612 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591472 2.279710 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590739 6.321168 4.956572 4.303199 0.000000 41 H 4.194842 4.776304 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824399 10.690176 8.997798 43 H 3.227705 6.971435 8.519130 10.597560 9.609826 41 42 43 41 H 0.000000 42 H 6.657788 0.000000 43 H 7.235677 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797336448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455854554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3000. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2027 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3000. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1949 1824. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001272 -0.000000261 -0.000000105 2 9 -0.000000234 -0.000001655 0.000000048 3 9 -0.000001189 0.000001192 0.000000165 4 8 0.000001067 0.000000631 -0.000000105 5 1 0.000001223 0.000000795 -0.000000082 6 7 -0.000000070 0.000002094 0.000000009 7 7 0.000000918 0.000001321 -0.000000185 8 7 0.000000281 0.000001755 -0.000000041 9 7 0.000000094 -0.000000158 0.000000025 10 7 -0.000001009 -0.000001952 0.000000075 11 6 0.000000711 0.000001612 0.000000010 12 6 -0.000000191 0.000002141 -0.000000086 13 6 0.000000263 0.000001691 0.000000009 14 6 0.000000281 0.000000885 -0.000000049 15 6 -0.000000281 0.000000273 -0.000000056 16 6 0.000000087 -0.000000511 -0.000000004 17 6 -0.000000584 -0.000000995 0.000000002 18 6 -0.000001280 -0.000000887 0.000000153 19 6 -0.000001327 -0.000000170 0.000000223 20 6 -0.000001172 0.000000486 -0.000000044 21 6 0.000000044 0.000000551 0.000000095 22 6 0.000000450 0.000000095 -0.000000059 23 6 0.000001178 -0.000000695 -0.000000121 24 6 0.000000507 -0.000000610 -0.000000039 25 6 0.000000198 -0.000000884 0.000000003 26 6 0.000000691 -0.000001228 -0.000000053 27 6 0.000000340 -0.000001496 -0.000000037 28 6 -0.000000422 -0.000001438 0.000000030 29 6 -0.000000878 -0.000001094 0.000000100 30 6 -0.000000610 -0.000000812 0.000000047 31 6 -0.000000721 -0.000001708 0.000000133 32 1 0.000001036 0.000001458 -0.000000109 33 1 -0.000000756 0.000002394 0.000000047 34 1 0.000000598 -0.000000632 -0.000000059 35 1 -0.000001661 -0.000001326 0.000000191 36 1 -0.000000391 0.000000895 0.000000018 37 1 0.000001622 -0.000001049 -0.000000147 38 1 0.000001250 -0.000001294 -0.000000109 39 1 0.000000704 -0.000001782 -0.000000046 40 1 -0.000001491 -0.000001020 0.000000142 41 1 -0.000000932 -0.000000529 0.000000084 42 1 -0.000000295 0.000001911 0.000000013 43 1 0.000000681 0.000002006 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000049 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 124 166 DE= 3.77D-11 DEPred=-3.01D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00390 0.00619 0.00852 0.01094 0.01111 Eigenvalues --- 0.01298 0.01551 0.01628 0.01694 0.01823 Eigenvalues --- 0.01880 0.01954 0.02046 0.02074 0.02104 Eigenvalues --- 0.02130 0.02155 0.02168 0.02201 0.02213 Eigenvalues --- 0.02226 0.02247 0.02270 0.02358 0.02452 Eigenvalues --- 0.02503 0.02580 0.02626 0.02689 0.02822 Eigenvalues --- 0.03511 0.03953 0.05143 0.05312 0.05676 Eigenvalues --- 0.05797 0.06283 0.06352 0.07301 0.07534 Eigenvalues --- 0.08030 0.08370 0.09141 0.10239 0.12627 Eigenvalues --- 0.13352 0.14845 0.15732 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16016 0.16050 0.16096 Eigenvalues --- 0.16694 0.17848 0.18399 0.19991 0.21303 Eigenvalues --- 0.21979 0.22528 0.22870 0.23086 0.23899 Eigenvalues --- 0.24253 0.24373 0.24565 0.24984 0.25014 Eigenvalues --- 0.25346 0.25523 0.26014 0.27184 0.27803 Eigenvalues --- 0.28785 0.29932 0.30790 0.31222 0.32443 Eigenvalues --- 0.32754 0.33226 0.34406 0.34812 0.35015 Eigenvalues --- 0.35068 0.35232 0.35271 0.35369 0.35425 Eigenvalues --- 0.35458 0.35506 0.35625 0.35787 0.35816 Eigenvalues --- 0.35989 0.36071 0.36708 0.40624 0.41351 Eigenvalues --- 0.42533 0.42560 0.43253 0.45861 0.46591 Eigenvalues --- 0.46734 0.47843 0.48445 0.48621 0.49964 Eigenvalues --- 0.50630 0.51323 0.51989 0.52540 0.53758 Eigenvalues --- 0.54870 0.56936 0.57575 0.58196 0.61335 Eigenvalues --- 0.64785 0.67302 1.28562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.57200267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.89602120D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 -0.00000 0.00000 0.00000 0.00000 2.11320 A26 2.02370 0.00000 0.00000 -0.00000 -0.00000 2.02370 A27 2.16543 -0.00000 0.00000 0.00000 0.00000 2.16543 A28 1.95360 0.00000 0.00000 0.00000 0.00000 1.95360 A29 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A32 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10727 0.00000 0.00000 -0.00000 -0.00000 2.10727 A35 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A37 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A38 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A39 2.16546 -0.00000 0.00000 -0.00000 -0.00000 2.16546 A40 2.11614 0.00000 0.00000 -0.00000 -0.00000 2.11614 A41 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 A42 2.11062 -0.00000 0.00000 0.00000 0.00000 2.11062 A43 2.11020 -0.00000 0.00000 0.00000 0.00000 2.11020 A44 2.19299 0.00000 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0.00000 -0.00000 -0.00000 1.28509 D78 -1.87336 0.00000 0.00000 0.00000 0.00000 -1.87336 D79 -2.66926 -0.00000 0.00000 -0.00000 -0.00000 -2.66927 D80 0.45546 0.00000 0.00000 0.00000 0.00000 0.45547 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 0.00001 0.00001 -2.95249 D86 0.18970 0.00000 0.00000 0.00001 0.00001 0.18971 D87 0.19965 0.00000 0.00000 0.00001 0.00001 0.19966 D88 -2.94134 0.00000 0.00000 0.00001 0.00001 -2.94133 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.349817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727206 5.241088 7.313612 2 9 0 -1.081354 8.017147 3.886899 3 9 0 3.942455 9.708332 4.066161 4 8 0 3.113869 5.632728 4.849605 5 1 0 3.282134 5.418394 3.910317 6 7 0 5.206229 7.486950 0.927398 7 7 0 4.349428 6.049162 2.434145 8 7 0 4.957288 7.084202 3.061987 9 7 0 2.067193 7.504667 8.473891 10 7 0 -0.540592 9.411112 15.373813 11 6 0 4.522824 6.339682 1.157282 12 6 0 5.457069 7.928646 2.149182 13 6 0 4.960868 7.154019 4.513245 14 6 0 3.562656 6.916477 5.053997 15 6 0 2.450279 8.030523 4.955650 16 6 0 1.092429 7.559617 4.617338 17 6 0 0.153118 8.435558 4.211299 18 6 0 0.395689 9.854136 4.353585 19 6 0 1.685400 10.264656 4.333180 20 6 0 2.693475 9.394606 4.472775 21 6 0 3.119550 7.537860 6.307041 22 6 0 2.338265 6.871691 7.369263 23 6 0 1.066917 5.465430 8.879548 24 6 0 1.346008 6.720200 9.346120 25 6 0 0.942469 7.281829 10.650002 26 6 0 0.409315 6.470507 11.659569 27 6 0 0.024144 7.012983 12.874865 28 6 0 0.174526 8.386493 13.099244 29 6 0 0.712698 9.206918 12.101769 30 6 0 1.092258 8.653151 10.889193 31 6 0 -0.220871 8.953121 14.357191 32 1 0 4.143352 5.700709 0.373295 33 1 0 5.982868 8.833436 2.414363 34 1 0 0.856113 6.508074 4.713480 35 1 0 -0.443176 10.491879 4.627534 36 1 0 3.765453 8.310113 6.711939 37 1 0 0.508850 4.673443 9.356965 38 1 0 0.301188 5.402502 11.506952 39 1 0 -0.386363 6.377575 13.651153 40 1 0 0.829823 10.270153 12.277745 41 1 0 1.509392 9.282304 10.112197 42 1 0 5.360758 8.120036 4.807265 43 1 0 5.603800 6.363892 4.908945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950591 5.303858 0.000000 4 O 2.854390 4.920585 4.232125 0.000000 5 H 3.745885 5.078789 4.343257 0.978016 0.000000 6 N 7.611257 6.969467 4.047653 4.816620 4.108391 7 N 5.598056 5.956245 4.027235 2.744900 1.927711 8 N 5.648612 6.165717 2.987358 2.949669 2.510124 9 N 2.566248 5.587171 5.272650 4.211310 5.162832 10 N 9.354082 11.583814 12.167541 11.763937 12.726617 11 C 6.850021 6.455348 4.488453 4.014746 3.157100 12 C 6.914202 6.765980 3.022606 4.249013 3.759429 13 C 4.685929 6.135613 2.785958 2.416375 2.488788 14 C 3.358818 4.913290 2.985720 1.375207 1.905505 15 C 3.723408 3.689830 2.415123 2.490184 2.933926 16 C 3.612258 2.338420 3.611568 2.802333 3.143171 17 C 4.723000 1.343215 4.000012 4.126661 4.357133 18 C 5.640470 2.402911 3.561380 5.045277 5.310731 19 C 5.841314 3.592408 2.339892 4.874625 5.120022 20 C 5.124035 4.060786 1.350449 3.804005 4.058712 21 C 2.868269 4.871796 3.226401 2.398683 3.203570 22 C 1.742228 5.013255 4.640091 2.912948 3.868756 23 C 1.714196 6.004404 7.031332 4.523100 5.440832 24 C 2.542474 6.113694 6.599125 4.952431 5.915340 25 C 3.988977 7.097613 7.631173 6.409299 7.373587 26 C 4.704854 8.064030 8.979223 7.375099 8.331323 27 C 6.080097 9.111202 10.010562 8.709552 9.670592 28 C 6.765939 9.304889 9.876292 9.180386 10.144123 29 C 6.299483 8.492247 8.674892 8.434117 9.383752 30 C 4.982983 7.359430 7.469324 7.048864 7.997745 31 C 8.196719 10.547203 11.126947 10.608473 11.571626 32 H 7.363220 6.708864 5.453316 4.593671 3.651290 33 H 7.417430 7.262089 2.767158 4.940252 4.603733 34 H 3.020718 2.591200 4.492904 2.425330 2.778139 35 H 6.284614 2.660848 4.490306 6.026046 6.335028 36 H 3.733011 5.617671 2.997748 3.325844 4.055210 37 H 2.445793 6.605356 8.070463 5.293642 6.157275 38 H 4.432119 8.173921 9.336186 7.230798 8.160586 39 H 6.776666 9.925314 11.031985 9.501245 10.452837 40 H 7.123160 8.895782 8.799673 9.049852 9.978339 41 H 4.920462 6.860533 6.531145 6.602167 7.519025 42 H 5.269992 6.508338 2.254662 3.352163 3.524778 43 H 4.697988 6.961977 3.828268 2.595742 2.698399 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173337 6.618582 6.149646 0.000000 10 N 15.666119 14.235520 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400702 12 C 1.323167 2.200121 1.340179 7.188392 14.596593 13 C 3.609618 2.432534 1.452941 4.917625 12.381942 14 C 4.478348 2.869647 2.437465 3.778631 11.382374 15 C 4.910962 3.727002 3.281246 3.577891 10.926549 16 C 5.526689 4.201887 4.193122 3.978214 11.036147 17 C 6.100639 5.144140 5.121243 4.764444 11.226516 18 C 6.362674 5.813272 5.490806 5.029002 11.068800 19 C 5.631273 5.336082 4.736715 4.990871 11.295094 20 C 4.745818 4.253256 3.528901 4.469120 11.370668 21 C 5.770389 4.327603 3.756789 2.409107 9.955504 22 C 7.078234 5.392284 5.045500 1.301669 8.877460 23 C 9.190057 7.256641 7.183274 2.307292 7.767108 24 C 9.293229 7.566124 7.257008 1.377055 6.865374 25 C 10.618416 8.979262 8.586955 2.459699 5.389593 26 C 11.799281 10.040442 9.745722 3.737190 4.831676 27 C 13.031525 11.342208 10.983331 4.876922 3.509229 28 C 13.201555 11.689195 11.194521 5.074810 2.595169 29 C 12.166211 10.800935 10.209806 4.230108 3.509801 30 C 10.840763 9.427500 8.869341 2.846611 4.832445 31 C 14.558930 13.095024 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146887 33 H 2.151106 3.228110 2.128626 7.335941 14.520214 34 H 5.849456 4.196334 4.458586 4.074384 11.136477 35 H 7.391643 6.893311 6.574816 5.479037 10.800928 36 H 6.017836 4.873649 4.030568 2.576297 9.735619 37 H 10.051806 8.035427 8.076330 3.350236 7.729768 38 H 11.846152 9.956016 9.789015 4.091128 5.632954 39 H 13.942803 12.180183 11.882103 5.839033 3.491947 40 H 12.479164 11.273901 10.588506 4.862952 3.493082 41 H 10.062328 8.801789 8.150160 2.480963 5.648330 42 H 3.934215 3.308021 2.069235 4.966931 12.171473 43 H 4.155964 2.792335 2.085204 5.149544 12.512097 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612651 1.517840 0.000000 15 C 4.645641 4.114295 2.695744 1.577388 0.000000 16 C 5.022732 5.027730 3.891036 2.589656 1.476470 17 C 5.728355 5.713247 4.984774 3.826577 2.448481 18 C 6.292931 5.846749 5.306315 4.376082 2.812363 19 C 5.791608 4.944925 4.520749 3.905633 2.442101 20 C 4.865344 3.896868 3.187936 2.689688 1.467322 21 C 5.470359 4.785865 2.599133 1.467167 1.586474 22 C 6.606363 6.171980 3.887749 2.619464 2.679733 23 C 8.505351 8.404683 6.089235 4.792607 4.887778 24 C 8.791702 8.375983 6.050793 4.834704 4.713024 25 C 10.189127 9.646965 7.336461 6.189841 5.937987 26 C 11.279898 10.865241 8.500222 7.333214 7.179256 27 C 12.569535 12.058001 9.711222 8.584658 8.344789 28 C 12.872746 12.166296 9.906939 8.852478 8.463091 29 C 11.938170 11.099416 8.935717 7.939740 7.447827 30 C 10.575018 9.796136 7.606987 6.570267 6.118728 31 C 14.267807 13.502743 11.269005 10.247557 9.817088 32 H 1.080241 3.137408 4.463141 4.870757 5.412255 33 H 3.151316 1.079551 2.875801 4.061999 4.425154 34 H 5.110741 5.455497 4.160091 2.758282 2.217626 35 H 7.344695 6.893859 6.352799 5.386284 3.812875 36 H 5.942258 4.881172 2.756778 2.175344 2.211878 37 H 9.280255 9.329167 7.031028 5.733451 5.866065 38 H 11.216781 10.978724 8.584426 7.387145 7.378662 39 H 13.423798 12.994109 10.615889 9.476088 9.294652 40 H 12.359270 11.379010 9.330771 8.420098 7.826551 41 H 9.895974 8.990337 6.913071 5.949656 5.389082 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904365 3.175890 1.092813 2.119590 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639089 3.741352 4.074376 3.659006 2.644537 22 C 3.098135 4.146478 4.665072 4.599591 3.857579 23 C 4.748968 5.607961 6.340002 6.639620 6.124031 24 C 4.809397 5.543629 5.970768 6.148815 5.719931 25 C 6.040918 6.588707 6.823533 7.025058 6.759288 26 C 7.158619 7.707385 8.051493 8.348649 8.088124 27 C 8.344267 8.780531 8.990129 9.289431 9.131953 28 C 8.571406 8.888106 8.870707 9.091431 9.043084 29 C 7.672972 7.947807 7.781629 7.900376 7.884177 30 C 6.366473 6.747118 6.681448 6.777173 6.654628 31 C 9.926296 10.165966 10.063008 10.287604 10.314553 32 H 5.547574 6.175082 6.865758 6.523176 5.705502 33 H 5.512904 6.113368 6.001582 4.919195 3.920725 34 H 1.082050 2.112246 3.396711 3.865780 3.430146 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477881 4.395213 4.393308 3.715556 2.709081 37 H 5.579841 6.384194 7.203207 7.608177 7.135634 38 H 7.262643 7.902398 8.425950 8.776081 8.434428 39 H 9.230052 9.676630 9.957050 10.306610 10.140537 40 H 8.130055 8.300073 7.946941 7.990504 8.072010 41 H 5.773645 6.113677 5.893127 5.864557 5.763484 42 H 4.309150 5.251118 5.278716 4.281636 2.975031 43 H 4.676244 5.872686 6.294017 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950445 3.765428 2.422063 30 C 5.133215 4.137154 3.768406 2.486315 1.400062 31 C 8.829852 7.727398 6.620194 5.705426 4.229637 32 H 6.295446 7.319365 9.048544 9.453893 10.879168 33 H 5.003005 6.456207 8.792534 8.603226 9.779513 34 H 2.953480 3.063034 4.299728 4.663298 5.987357 35 H 4.923412 5.325340 6.754642 6.300143 6.963803 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288242 4.840317 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889764 4.632822 3.404749 41 H 4.484964 3.744565 4.035310 2.679169 2.147681 42 H 2.758853 4.154234 6.485945 6.219241 7.373021 43 H 3.082917 4.120042 6.095591 6.159892 7.451869 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912833 13.227970 13.598338 12.712985 11.340644 33 H 11.050872 12.175490 12.169770 11.034493 9.786384 34 H 6.960545 8.219204 8.620560 7.867092 6.541907 35 H 8.145409 8.963234 8.751233 7.671464 6.704241 36 H 6.255146 7.325407 7.327909 6.258901 4.971227 37 H 2.922556 4.252530 5.282345 5.303574 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736077 9.783911 8.717544 7.449440 43 H 8.518508 9.747296 10.032395 9.151088 7.833140 31 32 33 34 35 31 C 0.000000 32 H 15.005799 0.000000 33 H 13.458524 4.166984 0.000000 34 H 10.006963 5.504088 6.080861 0.000000 35 H 9.853092 7.879727 6.995899 4.191210 0.000000 36 H 8.646047 6.865144 4.864151 3.963009 5.178552 37 H 6.621964 9.745317 9.770883 5.004839 7.558311 38 H 4.582937 11.781743 11.257352 6.905178 8.589658 39 H 2.675690 14.045568 13.147769 9.024565 9.917480 40 H 2.676309 13.174795 11.220711 8.448197 7.758571 41 H 4.595884 10.705689 8.914602 6.104856 5.946185 42 H 11.092777 5.195701 2.573313 4.785294 6.272447 43 H 11.397380 4.810908 3.530620 4.753896 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591470 2.279714 0.000000 39 H 8.314143 4.705903 2.453792 0.000000 40 H 6.590742 6.321166 4.956572 4.303199 0.000000 41 H 4.194844 4.776302 4.296273 4.955355 2.475330 42 H 2.491769 7.491314 8.824400 10.690179 8.997802 43 H 3.227706 6.971443 8.519135 10.597568 9.609836 41 42 43 41 H 0.000000 42 H 6.657792 0.000000 43 H 7.235685 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258680 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801934109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8460452043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2423 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2778 1243. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001406 -0.000000297 -0.000000134 2 9 -0.000000252 -0.000001667 0.000000017 3 9 -0.000001219 0.000001098 0.000000034 4 8 0.000001173 0.000000654 -0.000000062 5 1 0.000001162 0.000000783 -0.000000162 6 7 0.000000118 0.000001979 -0.000000092 7 7 0.000000750 0.000001720 0.000000014 8 7 0.000000236 0.000001804 -0.000000004 9 7 0.000000032 -0.000000102 -0.000000044 10 7 -0.000000961 -0.000001948 0.000000184 11 6 0.000000663 0.000001531 -0.000000173 12 6 -0.000000184 0.000001938 0.000000160 13 6 0.000000176 0.000001728 -0.000000119 14 6 0.000000376 0.000000837 0.000000003 15 6 -0.000000183 0.000000282 0.000000053 16 6 -0.000000107 -0.000000395 0.000000054 17 6 -0.000000384 -0.000001012 0.000000116 18 6 -0.000001273 -0.000000821 0.000000097 19 6 -0.000001771 -0.000000053 -0.000000004 20 6 -0.000000827 0.000000301 0.000000314 21 6 0.000000032 0.000000574 -0.000000160 22 6 0.000000285 0.000000065 -0.000000020 23 6 0.000001225 -0.000000725 -0.000000118 24 6 0.000000471 -0.000000558 -0.000000024 25 6 0.000000165 -0.000000864 -0.000000037 26 6 0.000000601 -0.000001232 -0.000000066 27 6 0.000000343 -0.000001451 0.000000029 28 6 -0.000000431 -0.000001420 0.000000114 29 6 -0.000000901 -0.000001092 0.000000135 30 6 -0.000000550 -0.000000817 0.000000065 31 6 -0.000000705 -0.000001794 -0.000000083 32 1 0.000001030 0.000001432 -0.000000116 33 1 -0.000000663 0.000002349 0.000000060 34 1 0.000000598 -0.000000596 -0.000000045 35 1 -0.000001594 -0.000001369 0.000000121 36 1 -0.000000417 0.000000912 0.000000050 37 1 0.000001667 -0.000001067 -0.000000136 38 1 0.000001229 -0.000001277 -0.000000110 39 1 0.000000716 -0.000001775 -0.000000069 40 1 -0.000001453 -0.000001044 0.000000145 41 1 -0.000000928 -0.000000538 0.000000091 42 1 -0.000000328 0.000001866 0.000000010 43 1 0.000000679 0.000002063 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000076 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 124 167 DE= -7.28D-12 DEPred=-8.35D-12 R= 8.71D-01 Trust test= 8.71D-01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00390 0.00649 0.00846 0.01076 0.01103 Eigenvalues --- 0.01299 0.01551 0.01625 0.01693 0.01824 Eigenvalues --- 0.01882 0.01953 0.02039 0.02073 0.02104 Eigenvalues --- 0.02130 0.02155 0.02168 0.02201 0.02213 Eigenvalues --- 0.02225 0.02246 0.02266 0.02345 0.02448 Eigenvalues --- 0.02496 0.02578 0.02621 0.02693 0.02797 Eigenvalues --- 0.03514 0.03913 0.05062 0.05311 0.05676 Eigenvalues --- 0.05824 0.06216 0.06351 0.07158 0.07650 Eigenvalues --- 0.08093 0.08376 0.09140 0.10244 0.12616 Eigenvalues --- 0.13322 0.14856 0.15741 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16015 0.16051 0.16097 Eigenvalues --- 0.16701 0.17843 0.18371 0.20012 0.21303 Eigenvalues --- 0.21978 0.22528 0.22872 0.23085 0.23899 Eigenvalues --- 0.24250 0.24354 0.24566 0.24984 0.25014 Eigenvalues --- 0.25342 0.25559 0.26011 0.27168 0.27841 Eigenvalues --- 0.28946 0.29974 0.30823 0.31204 0.32442 Eigenvalues --- 0.32823 0.33255 0.34413 0.34821 0.35023 Eigenvalues --- 0.35072 0.35236 0.35281 0.35368 0.35425 Eigenvalues --- 0.35462 0.35506 0.35624 0.35787 0.35868 Eigenvalues --- 0.35989 0.36072 0.36707 0.40641 0.41533 Eigenvalues --- 0.42540 0.42562 0.43331 0.45861 0.46591 Eigenvalues --- 0.46734 0.47848 0.48445 0.48605 0.49963 Eigenvalues --- 0.50642 0.51289 0.51965 0.52540 0.53799 Eigenvalues --- 0.54863 0.56940 0.57658 0.58258 0.61333 Eigenvalues --- 0.64795 0.67394 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.09806470D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.90199381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 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2.11020 A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 A46 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A47 1.92618 0.00000 0.00000 0.00000 0.00000 1.92618 A48 1.94702 0.00000 0.00000 -0.00000 -0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 0.00000 0.00000 0.00000 0.00000 1.93173 A53 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 -0.00000 0.00000 0.00000 0.00000 2.24908 A55 1.99708 -0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 -0.00000 0.00000 0.00000 0.00000 2.20778 A58 2.11815 -0.00000 0.00000 0.00000 0.00000 2.11815 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13210 -0.00000 0.00000 -0.00001 -0.00001 3.13209 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 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D41 2.44269 0.00000 0.00000 0.00000 0.00000 2.44270 D42 -0.10826 0.00000 0.00000 0.00001 0.00001 -0.10825 D43 0.08116 0.00000 0.00000 0.00000 0.00000 0.08116 D44 2.67814 -0.00000 0.00000 -0.00000 -0.00000 2.67814 D45 -2.39967 0.00000 0.00000 0.00000 0.00000 -2.39967 D46 0.19731 0.00000 0.00000 -0.00000 -0.00000 0.19731 D47 -2.87510 0.00000 0.00000 0.00000 0.00000 -2.87510 D48 0.28283 -0.00000 0.00000 0.00000 0.00000 0.28284 D49 -0.25399 0.00000 0.00000 0.00000 0.00000 -0.25399 D50 2.90395 -0.00000 0.00000 -0.00000 -0.00000 2.90395 D51 2.30981 0.00000 0.00000 0.00000 0.00000 2.30981 D52 -0.81544 0.00000 0.00000 0.00000 0.00000 -0.81544 D53 0.02046 0.00000 0.00000 0.00000 0.00000 0.02046 D54 3.06500 -0.00000 0.00000 -0.00001 -0.00001 3.06499 D55 -2.55091 0.00000 0.00000 0.00000 0.00000 -2.55091 D56 0.49362 -0.00000 0.00000 -0.00000 -0.00000 0.49362 D57 1.17486 0.00000 0.00000 0.00000 0.00000 1.17486 D58 -2.06379 -0.00000 0.00000 -0.00000 -0.00000 -2.06380 D59 -0.23623 0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 -0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 0.00000 0.00000 0.00001 0.00001 2.28090 D62 -0.05630 0.00000 0.00000 0.00000 0.00000 -0.05629 D63 3.12890 -0.00000 0.00000 -0.00000 -0.00000 3.12890 D64 -0.20710 0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91797 0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 -0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 -0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 -0.00000 0.00000 -0.00000 -0.00000 2.79425 D74 -0.24736 0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05143 -0.00000 0.00000 -0.00000 -0.00000 -0.05144 D76 3.07330 -0.00000 0.00000 -0.00001 -0.00001 3.07329 D77 1.28509 -0.00000 0.00000 -0.00000 -0.00000 1.28509 D78 -1.87336 -0.00000 0.00000 -0.00001 -0.00001 -1.87337 D79 -2.66927 0.00000 0.00000 0.00000 0.00000 -2.66927 D80 0.45547 -0.00000 0.00000 -0.00000 -0.00000 0.45546 D81 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12201 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95249 0.00000 0.00000 -0.00001 -0.00001 -2.95250 D86 0.18971 -0.00000 0.00000 -0.00001 -0.00001 0.18970 D87 0.19966 -0.00000 0.00000 -0.00001 -0.00001 0.19964 D88 -2.94133 -0.00000 0.00000 -0.00002 -0.00002 -2.94135 D89 -3.13200 -0.00000 0.00000 -0.00001 -0.00001 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.056121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727197 5.241096 7.313609 2 9 0 -1.081360 8.017137 3.886873 3 9 0 3.942445 9.708329 4.066140 4 8 0 3.113865 5.632734 4.849610 5 1 0 3.282128 5.418399 3.910321 6 7 0 5.206265 7.486935 0.927408 7 7 0 4.349424 6.049170 2.434154 8 7 0 4.957291 7.084205 3.061997 9 7 0 2.067175 7.504677 8.473888 10 7 0 -0.540553 9.411093 15.373839 11 6 0 4.522839 6.339678 1.157291 12 6 0 5.457096 7.928635 2.149192 13 6 0 4.960861 7.154028 4.513254 14 6 0 3.562647 6.916484 5.053999 15 6 0 2.450268 8.030528 4.955642 16 6 0 1.092420 7.559618 4.617328 17 6 0 0.153110 8.435553 4.211277 18 6 0 0.395678 9.854133 4.353550 19 6 0 1.685389 10.264653 4.333148 20 6 0 2.693464 9.394607 4.472757 21 6 0 3.119533 7.537873 6.307038 22 6 0 2.338248 6.871703 7.369259 23 6 0 1.066912 5.465435 8.879547 24 6 0 1.345997 6.720206 9.346119 25 6 0 0.942463 7.281831 10.650004 26 6 0 0.409307 6.470506 11.659568 27 6 0 0.024147 7.012978 12.874870 28 6 0 0.174541 8.386485 13.099258 29 6 0 0.712713 9.206912 12.101785 30 6 0 1.092263 8.653150 10.889203 31 6 0 -0.220843 8.953107 14.357212 32 1 0 4.143367 5.700706 0.373304 33 1 0 5.982906 8.833419 2.414374 34 1 0 0.856104 6.508075 4.713478 35 1 0 -0.443189 10.491877 4.627490 36 1 0 3.765433 8.310128 6.711937 37 1 0 0.508852 4.673443 9.356966 38 1 0 0.301171 5.402503 11.506945 39 1 0 -0.386360 6.377567 13.651156 40 1 0 0.829848 10.270145 12.277767 41 1 0 1.509398 9.282305 10.112209 42 1 0 5.360747 8.120047 4.807272 43 1 0 5.603793 6.363904 4.908962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228472 0.000000 3 F 5.950592 5.303856 0.000000 4 O 2.854386 4.920585 4.232121 0.000000 5 H 3.745880 5.078782 4.343247 0.978016 0.000000 6 N 7.611259 6.969489 4.047650 4.816624 4.108395 7 N 5.598048 5.956233 4.027214 2.744896 1.927709 8 N 5.648607 6.165720 2.987348 2.949669 2.510126 9 N 2.566248 5.587181 5.272661 4.211309 5.162830 10 N 9.354083 11.583867 12.167566 11.763935 12.726616 11 C 6.850018 6.455349 4.488437 4.014747 3.157102 12 C 6.914203 6.766002 3.022609 4.249017 3.759434 13 C 4.685924 6.135614 2.785953 2.416374 2.488791 14 C 3.358815 4.913290 2.985717 1.375207 1.905505 15 C 3.723408 3.689830 2.415123 2.490185 2.933923 16 C 3.612259 2.338420 3.611567 2.802334 3.143167 17 C 4.723004 1.343215 4.000010 4.126662 4.357126 18 C 5.640478 2.402911 3.561379 5.045278 5.310723 19 C 5.841320 3.592407 2.339892 4.874624 5.120013 20 C 5.124038 4.060786 1.350449 3.804004 4.058705 21 C 2.868269 4.871796 3.226404 2.398683 3.203569 22 C 1.742228 5.013258 4.640096 2.912946 3.868753 23 C 1.714196 6.004420 7.031339 4.523096 5.440827 24 C 2.542474 6.113711 6.599136 4.952428 5.915336 25 C 3.988977 7.097639 7.631189 6.409296 7.373584 26 C 4.704853 8.064053 8.979238 7.375095 8.331318 27 C 6.080096 9.111234 10.010579 8.709548 9.670588 28 C 6.765940 9.304931 9.876314 9.180384 10.144121 29 C 6.299484 8.492293 8.674916 8.434116 9.383752 30 C 4.982984 7.359469 7.469346 7.048863 7.997745 31 C 8.196720 10.547252 11.126971 10.608470 11.571624 32 H 7.363217 6.708860 5.453298 4.593671 3.651290 33 H 7.417435 7.262123 2.767179 4.940259 4.603739 34 H 3.020715 2.591199 4.492902 2.425333 2.778137 35 H 6.284625 2.660848 4.490306 6.026047 6.335022 36 H 3.733011 5.617671 2.997755 3.325844 4.055210 37 H 2.445793 6.605376 8.070469 5.293637 6.157269 38 H 4.432118 8.173935 9.336198 7.230793 8.160579 39 H 6.776666 9.925343 11.032001 9.501240 10.452831 40 H 7.123162 8.895834 8.799700 9.049853 9.978340 41 H 4.920464 6.860575 6.531169 6.602169 7.519026 42 H 5.269987 6.508338 2.254661 3.352163 3.524780 43 H 4.697981 6.961977 3.828264 2.595741 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173344 6.618576 6.149645 0.000000 10 N 15.666131 14.235514 13.682915 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805133 15.400706 12 C 1.323167 2.200120 1.340179 7.188399 14.596601 13 C 3.609618 2.432535 1.452940 4.917621 12.381931 14 C 4.478353 2.869641 2.437465 3.778630 11.382373 15 C 4.910975 3.726993 3.281247 3.577895 10.926564 16 C 5.526709 4.201878 4.193126 3.978218 11.036172 17 C 6.100659 5.144127 5.121245 4.764455 11.226560 18 C 6.362690 5.813255 5.490804 5.029019 11.068856 19 C 5.631283 5.336062 4.736710 4.990887 11.295142 20 C 4.745827 4.253240 3.528897 4.469130 11.370696 21 C 5.770395 4.327597 3.756789 2.409108 9.955504 22 C 7.078239 5.392277 5.045498 1.301669 8.877460 23 C 9.190061 7.256633 7.183270 2.307292 7.767110 24 C 9.293236 7.566117 7.257006 1.377055 6.865374 25 C 10.618425 8.979256 8.586953 2.459699 5.389593 26 C 11.799288 10.040434 9.745718 3.737191 4.831676 27 C 13.031532 11.342200 10.983327 4.876923 3.509229 28 C 13.201566 11.689189 11.194519 5.074810 2.595169 29 C 12.166225 10.800930 10.209804 4.230107 3.509801 30 C 10.840776 9.427496 8.869340 2.846611 4.832445 31 C 14.558942 13.095018 12.565339 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146893 33 H 2.151106 3.228110 2.128626 7.335954 14.520226 34 H 5.849478 4.196331 4.458593 4.074383 11.136493 35 H 7.391658 6.893295 6.574815 5.479057 10.801000 36 H 6.017841 4.873644 4.030568 2.576296 9.735615 37 H 10.051810 8.035418 8.076325 3.350236 7.729770 38 H 11.846156 9.956007 9.789011 4.091130 5.632953 39 H 13.942809 12.180174 11.882098 5.839034 3.491947 40 H 12.479180 11.273898 10.588505 4.862951 3.493083 41 H 10.062343 8.801786 8.150160 2.480962 5.648330 42 H 3.934214 3.308020 2.069235 4.966927 12.171461 43 H 4.155959 2.792342 2.085204 5.149537 12.512075 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054504 3.612657 1.517839 0.000000 15 C 4.645642 4.114311 2.695744 1.577388 0.000000 16 C 5.022737 5.027750 3.891038 2.589657 1.476471 17 C 5.728355 5.713268 4.984774 3.826577 2.448482 18 C 6.292926 5.846767 5.306315 4.376083 2.812364 19 C 5.791599 4.944939 4.520747 3.905632 2.442101 20 C 4.865338 3.896881 3.187934 2.689686 1.467322 21 C 5.470359 4.785872 2.599132 1.467167 1.586473 22 C 6.606363 6.171986 3.887746 2.619463 2.679734 23 C 8.505349 8.404686 6.089229 4.792604 4.887782 24 C 8.791702 8.375989 6.050788 4.834703 4.713029 25 C 10.189129 9.646972 7.336454 6.189840 5.937995 26 C 11.279897 10.865246 8.500215 7.333212 7.179263 27 C 12.569535 12.058007 9.711214 8.584656 8.344798 28 C 12.872749 12.166304 9.906931 8.852477 8.463103 29 C 11.938175 11.099426 8.935709 7.939740 7.447841 30 C 10.575023 9.796146 7.606980 6.570267 6.118741 31 C 14.267811 13.502750 11.268995 10.247555 9.817102 32 H 1.080241 3.137409 4.463141 4.870756 5.412253 33 H 3.151316 1.079551 2.875800 4.062009 4.425179 34 H 5.110750 5.455518 4.160094 2.758283 2.217626 35 H 7.344690 6.893876 6.352799 5.386285 3.812876 36 H 5.942257 4.881178 2.756778 2.175344 2.211878 37 H 9.280253 9.329169 7.031020 5.733448 5.866069 38 H 11.216778 10.978727 8.584420 7.387143 7.378666 39 H 13.423797 12.994113 10.615881 9.476086 9.294660 40 H 12.359277 11.379021 9.330762 8.420098 7.826568 41 H 9.895981 8.990349 6.913065 5.949658 5.389097 42 H 4.146585 2.666704 1.086070 2.177751 2.915632 43 H 3.904367 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639087 3.741352 4.074379 3.659009 2.644538 22 C 3.098135 4.146482 4.665080 4.599599 3.857583 23 C 4.748975 5.607975 6.340022 6.639636 6.124040 24 C 4.809405 5.543645 5.970791 6.148835 5.719943 25 C 6.040930 6.588730 6.823565 7.025087 6.759306 26 C 7.158628 7.707405 8.051522 8.348675 8.088139 27 C 8.344281 8.780559 8.990167 9.289464 9.131972 28 C 8.571426 8.888142 8.870755 9.091472 9.043108 29 C 7.672995 7.947847 7.781680 7.900420 7.884204 30 C 6.366493 6.747152 6.681493 6.777212 6.654652 31 C 9.926319 10.166007 10.063061 10.287649 10.314580 32 H 5.547574 6.175077 6.865748 6.523162 5.705492 33 H 5.512933 6.113402 6.001615 4.919226 3.920752 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393311 3.715560 2.709084 37 H 5.579850 6.384211 7.203230 7.608195 7.135644 38 H 7.262647 7.902411 8.425972 8.776100 8.434439 39 H 9.230064 9.676656 9.957086 10.306642 10.140555 40 H 8.130082 8.300119 7.946999 7.990554 8.072039 41 H 5.773668 6.113715 5.893175 5.864600 5.763510 42 H 4.309150 5.251118 5.278715 4.281634 2.975029 43 H 4.676245 5.872686 6.294017 5.558894 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492886 5.521989 4.950447 3.765428 2.422063 30 C 5.133216 4.137154 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620195 5.705426 4.229637 32 H 6.295445 7.319363 9.048542 9.453892 10.879169 33 H 5.003017 6.456218 8.792541 8.603237 9.779524 34 H 2.953478 3.063030 4.299729 4.663299 5.987362 35 H 4.923415 5.325350 6.754667 6.300171 6.963843 36 H 1.085130 2.130257 4.480271 3.914133 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288243 4.840318 2.737433 2.738096 2.162747 39 H 8.220321 6.865121 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889766 4.632822 3.404749 41 H 4.484965 3.744566 4.035312 2.679169 2.147681 42 H 2.758852 4.154231 6.485939 6.219236 7.373015 43 H 3.082915 4.120037 6.095579 6.159882 7.451856 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912832 13.227971 13.598342 12.712991 11.340649 33 H 11.050882 12.175500 12.169782 11.034508 9.786400 34 H 6.960547 8.219210 8.620572 7.867107 6.541919 35 H 8.145447 8.963282 8.751293 7.671527 6.704296 36 H 6.255146 7.325406 7.327906 6.258896 4.971223 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613460 9.736069 9.783902 8.717534 7.449432 43 H 8.518494 9.747279 10.032376 9.151069 7.833124 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458537 4.166984 0.000000 34 H 10.006978 5.504094 6.080888 0.000000 35 H 9.853159 7.879716 6.995932 4.191210 0.000000 36 H 8.646042 6.865143 4.864162 3.963007 5.178556 37 H 6.621966 9.745315 9.770888 5.004842 7.558341 38 H 4.582936 11.781739 11.257360 6.905175 8.589686 39 H 2.675690 14.045567 13.147777 9.024569 9.917526 40 H 2.676309 13.174803 11.220727 8.448215 7.758642 41 H 4.595884 10.705696 8.914620 6.104871 5.946243 42 H 11.092767 5.195701 2.573314 4.785296 6.272445 43 H 11.397359 4.810911 3.530609 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591472 2.279708 0.000000 39 H 8.314141 4.705902 2.453791 0.000000 40 H 6.590736 6.321170 4.956572 4.303199 0.000000 41 H 4.194839 4.776305 4.296273 4.955355 2.475330 42 H 2.491767 7.491307 8.824396 10.690171 8.997792 43 H 3.227705 6.971429 8.519124 10.597551 9.609816 41 42 43 41 H 0.000000 42 H 6.657784 0.000000 43 H 7.235670 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258672 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8794331563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8452849762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2027 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2524 789. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001370 -0.000000332 -0.000000029 2 9 -0.000000243 -0.000001667 0.000000085 3 9 -0.000001107 0.000001270 0.000000151 4 8 0.000000969 0.000000658 -0.000000024 5 1 0.000001255 0.000000819 -0.000000103 6 7 -0.000000340 0.000002243 -0.000000123 7 7 0.000000998 0.000001282 -0.000000127 8 7 0.000000228 0.000001729 -0.000000091 9 7 0.000000104 -0.000000181 0.000000088 10 7 -0.000000982 -0.000001963 -0.000000015 11 6 0.000000914 0.000001686 0.000000027 12 6 -0.000000035 0.000001925 -0.000000119 13 6 0.000000236 0.000001685 -0.000000013 14 6 0.000000324 0.000000859 -0.000000108 15 6 -0.000000223 0.000000192 -0.000000059 16 6 0.000000077 -0.000000515 -0.000000075 17 6 -0.000000540 -0.000000831 -0.000000016 18 6 -0.000001319 -0.000000957 0.000000158 19 6 -0.000001345 -0.000000152 0.000000317 20 6 -0.000001307 0.000000473 -0.000000125 21 6 -0.000000021 0.000000539 0.000000116 22 6 0.000000427 0.000000117 -0.000000012 23 6 0.000001064 -0.000000657 -0.000000161 24 6 0.000000616 -0.000000620 -0.000000034 25 6 0.000000234 -0.000000877 0.000000021 26 6 0.000000728 -0.000001247 -0.000000057 27 6 0.000000332 -0.000001660 -0.000000055 28 6 -0.000000378 -0.000001496 -0.000000092 29 6 -0.000000820 -0.000000983 -0.000000029 30 6 -0.000000623 -0.000000842 0.000000026 31 6 -0.000000864 -0.000001590 0.000000422 32 1 0.000001000 0.000001498 -0.000000079 33 1 -0.000000767 0.000002397 0.000000040 34 1 0.000000602 -0.000000675 -0.000000048 35 1 -0.000001626 -0.000001357 0.000000195 36 1 -0.000000373 0.000000894 0.000000041 37 1 0.000001586 -0.000001029 -0.000000174 38 1 0.000001253 -0.000001272 -0.000000096 39 1 0.000000691 -0.000001777 -0.000000037 40 1 -0.000001520 -0.000001000 0.000000149 41 1 -0.000000948 -0.000000525 0.000000108 42 1 -0.000000287 0.000001914 0.000000028 43 1 0.000000662 0.000002027 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000098 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 124 168 DE= -2.86D-11 DEPred=-2.06D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00390 0.00659 0.00858 0.01101 0.01143 Eigenvalues --- 0.01298 0.01551 0.01627 0.01693 0.01823 Eigenvalues --- 0.01881 0.01955 0.02051 0.02074 0.02104 Eigenvalues --- 0.02132 0.02155 0.02168 0.02201 0.02213 Eigenvalues --- 0.02225 0.02247 0.02272 0.02365 0.02453 Eigenvalues --- 0.02514 0.02589 0.02627 0.02690 0.02846 Eigenvalues --- 0.03518 0.04021 0.05136 0.05321 0.05677 Eigenvalues --- 0.05797 0.06323 0.06342 0.07267 0.07575 Eigenvalues --- 0.08028 0.08378 0.09141 0.10242 0.12621 Eigenvalues --- 0.13333 0.14842 0.15733 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16016 0.16050 0.16096 Eigenvalues --- 0.16703 0.17845 0.18412 0.19988 0.21320 Eigenvalues --- 0.21978 0.22527 0.22871 0.23089 0.23899 Eigenvalues --- 0.24250 0.24372 0.24566 0.24984 0.25015 Eigenvalues --- 0.25385 0.25523 0.26017 0.27191 0.27840 Eigenvalues --- 0.28820 0.29932 0.30798 0.31230 0.32443 Eigenvalues --- 0.32754 0.33233 0.34409 0.34814 0.35022 Eigenvalues --- 0.35070 0.35232 0.35260 0.35367 0.35425 Eigenvalues --- 0.35454 0.35508 0.35624 0.35787 0.35833 Eigenvalues --- 0.35989 0.36071 0.36699 0.40658 0.41407 Eigenvalues --- 0.42540 0.42557 0.43240 0.45859 0.46593 Eigenvalues --- 0.46741 0.47843 0.48447 0.48615 0.49964 Eigenvalues --- 0.50619 0.51304 0.51953 0.52541 0.53695 Eigenvalues --- 0.54864 0.56937 0.57514 0.58220 0.61342 Eigenvalues --- 0.64781 0.67303 1.28555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.92562994D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.89934052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 0.00000 0.00000 2.11320 A26 2.02370 0.00000 0.00000 -0.00000 -0.00000 2.02370 A27 2.16543 -0.00000 0.00000 0.00000 0.00000 2.16543 A28 1.95360 0.00000 0.00000 0.00000 0.00000 1.95360 A29 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A32 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10727 -0.00000 0.00000 -0.00000 -0.00000 2.10727 A35 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A37 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A38 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A39 2.16546 -0.00000 0.00000 -0.00000 -0.00000 2.16546 A40 2.11614 0.00000 0.00000 -0.00000 -0.00000 2.11614 A41 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 A42 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A43 2.11020 -0.00000 0.00000 0.00000 0.00000 2.11020 A44 2.19299 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02675 -0.00000 0.00000 -0.00000 -0.00000 2.02675 A46 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 -0.00000 0.00000 -0.00000 -0.00000 1.92618 A48 1.94702 -0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 -0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 0.00000 0.00000 0.00000 0.00000 2.19513 A51 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93173 A53 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A54 2.24908 0.00000 0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 -0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20778 0.00000 0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 0.00000 0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 0.00000 0.00000 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-2.06379 D59 -0.23622 -0.00000 0.00000 -0.00000 -0.00000 -0.23623 D60 -2.57341 0.00000 0.00000 -0.00000 -0.00000 -2.57341 D61 2.28090 -0.00000 0.00000 -0.00001 -0.00001 2.28089 D62 -0.05629 -0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 0.00000 0.00000 0.00000 0.00000 2.79425 D74 -0.24736 -0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 0.00001 0.00001 -0.05143 D76 3.07329 0.00000 0.00000 0.00001 0.00001 3.07330 D77 1.28509 0.00000 0.00000 0.00001 0.00001 1.28510 D78 -1.87337 0.00000 0.00000 0.00001 0.00001 -1.87335 D79 -2.66927 -0.00000 0.00000 0.00000 0.00000 -2.66926 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00001 -0.00001 3.13881 D83 -3.12201 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 0.00001 0.00001 -2.95249 D86 0.18970 0.00000 0.00000 0.00001 0.00001 0.18971 D87 0.19964 0.00000 0.00000 0.00001 0.00001 0.19966 D88 -2.94135 0.00000 0.00000 0.00002 0.00002 -2.94133 D89 -3.13200 0.00000 0.00000 0.00001 0.00001 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.765357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727213 5.241085 7.313614 2 9 0 -1.081354 8.017148 3.886910 3 9 0 3.942457 9.708331 4.066161 4 8 0 3.113870 5.632727 4.849604 5 1 0 3.282133 5.418394 3.910315 6 7 0 5.206226 7.486952 0.927395 7 7 0 4.349422 6.049165 2.434142 8 7 0 4.957286 7.084202 3.061984 9 7 0 2.067196 7.504665 8.473892 10 7 0 -0.540601 9.411117 15.373807 11 6 0 4.522817 6.339686 1.157279 12 6 0 5.457069 7.928645 2.149179 13 6 0 4.960869 7.154017 4.513242 14 6 0 3.562658 6.916475 5.053997 15 6 0 2.450282 8.030522 4.955652 16 6 0 1.092431 7.559617 4.617343 17 6 0 0.153120 8.435559 4.211307 18 6 0 0.395691 9.854136 4.353593 19 6 0 1.685403 10.264656 4.333186 20 6 0 2.693477 9.394605 4.472778 21 6 0 3.119555 7.537858 6.307042 22 6 0 2.338271 6.871688 7.369264 23 6 0 1.066923 5.465428 8.879550 24 6 0 1.346011 6.720198 9.346121 25 6 0 0.942469 7.281829 10.650001 26 6 0 0.409315 6.470507 11.659568 27 6 0 0.024142 7.012985 12.874863 28 6 0 0.174521 8.386495 13.099240 29 6 0 0.712693 9.206919 12.101765 30 6 0 1.092256 8.653151 10.889190 31 6 0 -0.220879 8.953124 14.357186 32 1 0 4.143340 5.700715 0.373292 33 1 0 5.982872 8.833433 2.414360 34 1 0 0.856114 6.508074 4.713485 35 1 0 -0.443173 10.491879 4.627545 36 1 0 3.765459 8.310109 6.711940 37 1 0 0.508855 4.673440 9.356967 38 1 0 0.301191 5.402501 11.506953 39 1 0 -0.386366 6.377577 13.651151 40 1 0 0.829816 10.270155 12.277739 41 1 0 1.509389 9.282303 10.112194 42 1 0 5.360760 8.120034 4.807262 43 1 0 5.603802 6.363889 4.908940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228468 0.000000 3 F 5.950592 5.303857 0.000000 4 O 2.854391 4.920584 4.232125 0.000000 5 H 3.745886 5.078788 4.343256 0.978016 0.000000 6 N 7.611258 6.969469 4.047652 4.816620 4.108391 7 N 5.598056 5.956242 4.027233 2.744899 1.927710 8 N 5.648612 6.165717 2.987357 2.949669 2.510124 9 N 2.566248 5.587164 5.272650 4.211311 5.162832 10 N 9.354082 11.583798 12.167539 11.763938 12.726617 11 C 6.850021 6.455346 4.488450 4.014746 3.157100 12 C 6.914203 6.765983 3.022607 4.249013 3.759429 13 C 4.685929 6.135613 2.785958 2.416375 2.488788 14 C 3.358818 4.913290 2.985721 1.375207 1.905505 15 C 3.723409 3.689830 2.415124 2.490184 2.933926 16 C 3.612260 2.338420 3.611568 2.802333 3.143170 17 C 4.723002 1.343215 4.000012 4.126661 4.357132 18 C 5.640472 2.402910 3.561380 5.045277 5.310729 19 C 5.841316 3.592408 2.339892 4.874625 5.120022 20 C 5.124036 4.060786 1.350449 3.804005 4.058711 21 C 2.868269 4.871796 3.226402 2.398683 3.203570 22 C 1.742228 5.013253 4.640091 2.912948 3.868756 23 C 1.714196 6.004400 7.031332 4.523101 5.440833 24 C 2.542474 6.113687 6.599124 4.952431 5.915340 25 C 3.988977 7.097602 7.631172 6.409300 7.373587 26 C 4.704854 8.064020 8.979222 7.375100 8.331324 27 C 6.080097 9.111189 10.010560 8.709553 9.670593 28 C 6.765939 9.304874 9.876291 9.180387 10.144123 29 C 6.299483 8.492232 8.674890 8.434117 9.383752 30 C 4.982982 7.359416 7.469322 7.048864 7.997745 31 C 8.196720 10.547187 11.126945 10.608473 11.571627 32 H 7.363220 6.708860 5.453313 4.593670 3.651289 33 H 7.417432 7.262094 2.767162 4.940253 4.603733 34 H 3.020719 2.591199 4.492904 2.425329 2.778138 35 H 6.284615 2.660847 4.490306 6.026045 6.335027 36 H 3.733011 5.617670 2.997749 3.325844 4.055210 37 H 2.445793 6.605352 8.070463 5.293643 6.157276 38 H 4.432119 8.173913 9.336186 7.230799 8.160587 39 H 6.776666 9.925302 11.031984 9.501246 10.452838 40 H 7.123160 8.895765 8.799670 9.049852 9.978338 41 H 4.920462 6.860519 6.531143 6.602167 7.519024 42 H 5.269992 6.508338 2.254662 3.352163 3.524778 43 H 4.697988 6.961976 3.828268 2.595742 2.698400 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173337 6.618581 6.149647 0.000000 10 N 15.666118 14.235519 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400700 12 C 1.323167 2.200120 1.340179 7.188393 14.596594 13 C 3.609618 2.432534 1.452941 4.917626 12.381945 14 C 4.478349 2.869646 2.437465 3.778631 11.382375 15 C 4.910962 3.726999 3.281246 3.577889 10.926544 16 C 5.526691 4.201884 4.193122 3.978210 11.036138 17 C 6.100641 5.144137 5.121243 4.764439 11.226503 18 C 6.362676 5.813268 5.490805 5.028996 11.068786 19 C 5.631274 5.336078 4.736715 4.990867 11.295084 20 C 4.745818 4.253253 3.528900 4.469117 11.370662 21 C 5.770390 4.327602 3.756789 2.409107 9.955504 22 C 7.078234 5.392283 5.045500 1.301669 8.877460 23 C 9.190058 7.256641 7.183274 2.307292 7.767109 24 C 9.293229 7.566123 7.257009 1.377055 6.865374 25 C 10.618416 8.979261 8.586956 2.459699 5.389593 26 C 11.799282 10.040442 9.745723 3.737190 4.831677 27 C 13.031525 11.342207 10.983332 4.876922 3.509230 28 C 13.201555 11.689193 11.194522 5.074810 2.595169 29 C 12.166210 10.800933 10.209806 4.230108 3.509801 30 C 10.840763 9.427498 8.869342 2.846611 4.832445 31 C 14.558930 13.095023 12.565344 6.476610 1.159956 32 H 2.151138 2.100236 3.131391 8.554784 16.146884 33 H 2.151106 3.228110 2.128626 7.335943 14.520216 34 H 5.849458 4.196332 4.458587 4.074380 11.136468 35 H 7.391644 6.893308 6.574816 5.479031 10.800911 36 H 6.017837 4.873648 4.030568 2.576298 9.735621 37 H 10.051807 8.035427 8.076331 3.350236 7.729768 38 H 11.846153 9.956016 9.789016 4.091128 5.632954 39 H 13.942804 12.180183 11.882104 5.839033 3.491948 40 H 12.479163 11.273899 10.588506 4.862952 3.493082 41 H 10.062327 8.801787 8.150160 2.480963 5.648330 42 H 3.934215 3.308021 2.069235 4.966932 12.171476 43 H 4.155964 2.792337 2.085204 5.149547 12.512103 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612651 1.517840 0.000000 15 C 4.645640 4.114297 2.695744 1.577388 0.000000 16 C 5.022731 5.027732 3.891036 2.589656 1.476470 17 C 5.728353 5.713249 4.984774 3.826577 2.448481 18 C 6.292929 5.846752 5.306315 4.376082 2.812363 19 C 5.791606 4.944927 4.520749 3.905633 2.442101 20 C 4.865342 3.896870 3.187936 2.689688 1.467322 21 C 5.470358 4.785866 2.599133 1.467167 1.586474 22 C 6.606363 6.171981 3.887750 2.619464 2.679732 23 C 8.505351 8.404684 6.089236 4.792607 4.887777 24 C 8.791701 8.375984 6.050794 4.834705 4.713022 25 C 10.189126 9.646966 7.336463 6.189841 5.937984 26 C 11.279897 10.865242 8.500224 7.333214 7.179254 27 C 12.569534 12.058003 9.711225 8.584658 8.344785 28 C 12.872744 12.166297 9.906942 8.852478 8.463087 29 C 11.938167 11.099417 8.935720 7.939740 7.447822 30 C 10.575016 9.796137 7.606989 6.570267 6.118723 31 C 14.267805 13.502744 11.269008 10.247557 9.817084 32 H 1.080241 3.137408 4.463141 4.870756 5.412252 33 H 3.151315 1.079551 2.875801 4.062000 4.425158 34 H 5.110740 5.455500 4.160090 2.758282 2.217626 35 H 7.344693 6.893862 6.352799 5.386284 3.812875 36 H 5.942257 4.881173 2.756778 2.175344 2.211878 37 H 9.280255 9.329168 7.031028 5.733451 5.866064 38 H 11.216781 10.978726 8.584428 7.387146 7.378660 39 H 13.423798 12.994111 10.615892 9.476089 9.294649 40 H 12.359267 11.379010 9.330774 8.420098 7.826546 41 H 9.895971 8.990338 6.913073 5.949656 5.389077 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904366 3.175889 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741351 4.074376 3.659007 2.644537 22 C 3.098134 4.146477 4.665070 4.599591 3.857579 23 C 4.748966 5.607959 6.339999 6.639618 6.124030 24 C 4.809393 5.543623 5.970762 6.148811 5.719928 25 C 6.040912 6.588698 6.823524 7.025052 6.759285 26 C 7.158613 7.707377 8.051484 8.348643 8.088121 27 C 8.344260 8.780521 8.990119 9.289424 9.131949 28 C 8.571398 8.888094 8.870695 9.091422 9.043079 29 C 7.672963 7.947795 7.781616 7.900366 7.884172 30 C 6.366465 6.747106 6.681436 6.777164 6.654623 31 C 9.926288 10.165953 10.062994 10.287595 10.314548 32 H 5.547571 6.175078 6.865754 6.523172 5.705499 33 H 5.512908 6.113373 6.001587 4.919201 3.920729 34 H 1.082050 2.112246 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477881 4.395213 4.393308 3.715556 2.709082 37 H 5.579839 6.384191 7.203205 7.608175 7.135634 38 H 7.262639 7.902392 8.425944 8.776076 8.434426 39 H 9.230046 9.676621 9.957041 10.306604 10.140534 40 H 8.130046 8.300059 7.946926 7.990493 8.072003 41 H 5.773637 6.113665 5.893114 5.864548 5.763478 42 H 4.309149 5.251117 5.278715 4.281636 2.975031 43 H 4.676244 5.872686 6.294017 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209108 4.270227 2.794424 29 C 6.492885 5.521989 4.950445 3.765428 2.422063 30 C 5.133215 4.137154 3.768405 2.486315 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295445 7.319364 9.048543 9.453891 10.879166 33 H 5.003007 6.456209 8.792536 8.603229 9.779515 34 H 2.953480 3.063032 4.299726 4.663293 5.987351 35 H 4.923412 5.325339 6.754639 6.300136 6.963792 36 H 1.085130 2.130257 4.480273 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288242 4.840317 2.737435 2.738096 2.162747 39 H 8.220320 6.865121 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889764 4.632822 3.404749 41 H 4.484964 3.744565 4.035310 2.679169 2.147681 42 H 2.758853 4.154234 6.485946 6.219243 7.373024 43 H 3.082917 4.120043 6.095592 6.159895 7.451873 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912832 13.227968 13.598335 12.712981 11.340640 33 H 11.050875 12.175493 12.169772 11.034495 9.786387 34 H 6.960539 8.219197 8.620552 7.867084 6.541900 35 H 8.145399 8.963222 8.751218 7.671448 6.704227 36 H 6.255147 7.325409 7.327911 6.258903 4.971228 37 H 2.922556 4.252530 5.282345 5.303574 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613469 9.736079 9.783914 8.717546 7.449442 43 H 8.518512 9.747301 10.032400 9.151093 7.833145 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458527 4.166984 0.000000 34 H 10.006955 5.504086 6.080865 0.000000 35 H 9.853076 7.879723 6.995905 4.191209 0.000000 36 H 8.646048 6.865143 4.864153 3.963009 5.178553 37 H 6.621964 9.745317 9.770885 5.004837 7.558308 38 H 4.582937 11.781742 11.257355 6.905174 8.589650 39 H 2.675690 14.045566 13.147771 9.024559 9.917468 40 H 2.676309 13.174790 11.220713 8.448188 7.758552 41 H 4.595884 10.705685 8.914604 6.104848 5.946170 42 H 11.092781 5.195701 2.573314 4.785294 6.272446 43 H 11.397386 4.810909 3.530619 4.753896 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552207 0.000000 38 H 6.591471 2.279714 0.000000 39 H 8.314144 4.705903 2.453792 0.000000 40 H 6.590744 6.321166 4.956572 4.303199 0.000000 41 H 4.194847 4.776302 4.296273 4.955355 2.475330 42 H 2.491769 7.491315 8.824402 10.690182 8.997805 43 H 3.227706 6.971445 8.519139 10.597573 9.609842 41 42 43 41 H 0.000000 42 H 6.657794 0.000000 43 H 7.235690 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258682 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8804222700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8462740578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000011 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3230 3119. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001413 -0.000000280 -0.000000146 2 9 -0.000000301 -0.000001658 -0.000000007 3 9 -0.000001275 0.000001095 0.000000075 4 8 0.000001159 0.000000583 -0.000000078 5 1 0.000001150 0.000000797 -0.000000116 6 7 0.000000010 0.000002022 0.000000057 7 7 0.000000781 0.000001534 -0.000000132 8 7 0.000000291 0.000001848 -0.000000021 9 7 0.000000092 -0.000000119 -0.000000028 10 7 -0.000000995 -0.000001937 0.000000187 11 6 0.000000664 0.000001491 -0.000000164 12 6 -0.000000148 0.000002110 0.000000050 13 6 0.000000230 0.000001740 -0.000000016 14 6 0.000000308 0.000000857 0.000000047 15 6 -0.000000282 0.000000324 0.000000029 16 6 0.000000004 -0.000000467 0.000000069 17 6 -0.000000440 -0.000001169 0.000000136 18 6 -0.000001293 -0.000000716 0.000000084 19 6 -0.000001545 -0.000000081 0.000000043 20 6 -0.000000855 0.000000327 0.000000252 21 6 0.000000068 0.000000582 -0.000000135 22 6 0.000000277 0.000000093 -0.000000104 23 6 0.000001192 -0.000000728 -0.000000113 24 6 0.000000467 -0.000000566 -0.000000032 25 6 0.000000166 -0.000000898 -0.000000019 26 6 0.000000615 -0.000001228 -0.000000069 27 6 0.000000358 -0.000001451 0.000000015 28 6 -0.000000432 -0.000001394 0.000000104 29 6 -0.000000931 -0.000001103 0.000000158 30 6 -0.000000546 -0.000000796 0.000000085 31 6 -0.000000671 -0.000001808 -0.000000116 32 1 0.000001044 0.000001421 -0.000000108 33 1 -0.000000692 0.000002328 0.000000062 34 1 0.000000606 -0.000000537 -0.000000067 35 1 -0.000001659 -0.000001332 0.000000159 36 1 -0.000000442 0.000000897 0.000000024 37 1 0.000001675 -0.000001058 -0.000000144 38 1 0.000001242 -0.000001270 -0.000000100 39 1 0.000000718 -0.000001778 -0.000000055 40 1 -0.000001467 -0.000001054 0.000000142 41 1 -0.000000934 -0.000000536 0.000000082 42 1 -0.000000313 0.000001876 0.000000010 43 1 0.000000695 0.000002037 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002328 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000050 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 124 169 DE= 5.64D-11 DEPred=-2.77D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00390 0.00668 0.00858 0.01102 0.01135 Eigenvalues --- 0.01298 0.01552 0.01626 0.01692 0.01823 Eigenvalues --- 0.01882 0.01954 0.02048 0.02074 0.02104 Eigenvalues --- 0.02132 0.02155 0.02168 0.02201 0.02213 Eigenvalues --- 0.02225 0.02247 0.02271 0.02363 0.02451 Eigenvalues --- 0.02508 0.02589 0.02627 0.02693 0.02827 Eigenvalues --- 0.03522 0.04026 0.05090 0.05319 0.05661 Eigenvalues --- 0.05799 0.06293 0.06324 0.07208 0.07614 Eigenvalues --- 0.08103 0.08378 0.09141 0.10245 0.12630 Eigenvalues --- 0.13327 0.14847 0.15737 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16016 0.16051 0.16097 Eigenvalues --- 0.16689 0.17842 0.18390 0.20010 0.21310 Eigenvalues --- 0.21978 0.22528 0.22872 0.23088 0.23899 Eigenvalues --- 0.24252 0.24356 0.24566 0.24984 0.25017 Eigenvalues --- 0.25368 0.25547 0.26014 0.27171 0.27846 Eigenvalues --- 0.28888 0.29977 0.30835 0.31198 0.32443 Eigenvalues --- 0.32748 0.33246 0.34410 0.34820 0.35019 Eigenvalues --- 0.35069 0.35235 0.35282 0.35370 0.35425 Eigenvalues --- 0.35463 0.35506 0.35628 0.35788 0.35853 Eigenvalues --- 0.35988 0.36073 0.36711 0.40648 0.41483 Eigenvalues --- 0.42546 0.42561 0.43315 0.45862 0.46592 Eigenvalues --- 0.46734 0.47848 0.48441 0.48612 0.49965 Eigenvalues --- 0.50635 0.51272 0.51951 0.52541 0.53769 Eigenvalues --- 0.54868 0.56935 0.57590 0.58239 0.61329 Eigenvalues --- 0.64783 0.67375 1.28571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.71164035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.90065350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 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0.00000 0.00000 -2.58362 D41 2.44270 0.00000 0.00000 0.00000 0.00000 2.44270 D42 -0.10826 0.00000 0.00000 0.00000 0.00000 -0.10826 D43 0.08116 0.00000 0.00000 0.00000 0.00000 0.08116 D44 2.67814 -0.00000 0.00000 -0.00000 -0.00000 2.67814 D45 -2.39967 0.00000 0.00000 0.00000 0.00000 -2.39967 D46 0.19731 0.00000 0.00000 -0.00000 -0.00000 0.19731 D47 -2.87510 0.00000 0.00000 0.00000 0.00000 -2.87510 D48 0.28283 -0.00000 0.00000 0.00000 0.00000 0.28284 D49 -0.25399 0.00000 0.00000 0.00000 0.00000 -0.25399 D50 2.90395 -0.00000 0.00000 -0.00000 -0.00000 2.90395 D51 2.30981 0.00000 0.00000 0.00000 0.00000 2.30981 D52 -0.81544 0.00000 0.00000 0.00000 0.00000 -0.81544 D53 0.02046 0.00000 0.00000 0.00000 0.00000 0.02046 D54 3.06500 -0.00000 0.00000 -0.00000 -0.00000 3.06499 D55 -2.55091 0.00000 0.00000 0.00000 0.00000 -2.55091 D56 0.49362 -0.00000 0.00000 -0.00000 -0.00000 0.49362 D57 1.17486 0.00000 0.00000 0.00000 0.00000 1.17486 D58 -2.06379 -0.00000 0.00000 -0.00000 -0.00000 -2.06380 D59 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0.00000 0.00000 0.00000 1.28510 D78 -1.87335 -0.00000 0.00000 -0.00000 -0.00000 -1.87336 D79 -2.66926 0.00000 0.00000 0.00000 0.00000 -2.66926 D80 0.45547 -0.00000 0.00000 -0.00000 -0.00000 0.45547 D81 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13881 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95249 0.00000 0.00000 -0.00000 -0.00000 -2.95250 D86 0.18971 -0.00000 0.00000 -0.00001 -0.00001 0.18970 D87 0.19966 -0.00000 0.00000 -0.00001 -0.00001 0.19965 D88 -2.94133 -0.00000 0.00000 -0.00001 -0.00001 -2.94134 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01064 -0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.000058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727211 5.241089 7.313613 2 9 0 -1.081357 8.017147 3.886899 3 9 0 3.942453 9.708329 4.066150 4 8 0 3.113868 5.632730 4.849607 5 1 0 3.282129 5.418396 3.910318 6 7 0 5.206239 7.486943 0.927399 7 7 0 4.349422 6.049166 2.434146 8 7 0 4.957288 7.084202 3.061988 9 7 0 2.067188 7.504671 8.473890 10 7 0 -0.540587 9.411107 15.373818 11 6 0 4.522824 6.339680 1.157284 12 6 0 5.457079 7.928639 2.149183 13 6 0 4.960866 7.154021 4.513246 14 6 0 3.562653 6.916479 5.053998 15 6 0 2.450277 8.030526 4.955649 16 6 0 1.092426 7.559619 4.617340 17 6 0 0.153116 8.435559 4.211298 18 6 0 0.395687 9.854137 4.353577 19 6 0 1.685399 10.264656 4.333170 20 6 0 2.693473 9.394607 4.472770 21 6 0 3.119547 7.537865 6.307041 22 6 0 2.338263 6.871695 7.369262 23 6 0 1.066922 5.465430 8.879549 24 6 0 1.346007 6.720201 9.346120 25 6 0 0.942467 7.281829 10.650002 26 6 0 0.409313 6.470506 11.659568 27 6 0 0.024144 7.012981 12.874866 28 6 0 0.174527 8.386490 13.099246 29 6 0 0.712698 9.206916 12.101772 30 6 0 1.092258 8.653151 10.889195 31 6 0 -0.220869 8.953117 14.357195 32 1 0 4.143350 5.700709 0.373297 33 1 0 5.982885 8.833426 2.414363 34 1 0 0.856109 6.508077 4.713486 35 1 0 -0.443177 10.491882 4.627524 36 1 0 3.765450 8.310117 6.711938 37 1 0 0.508859 4.673440 9.356968 38 1 0 0.301186 5.402501 11.506950 39 1 0 -0.386363 6.377572 13.651153 40 1 0 0.829824 10.270151 12.277749 41 1 0 1.509391 9.282304 10.112199 42 1 0 5.360755 8.120039 4.807265 43 1 0 5.603798 6.363895 4.908948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950592 5.303857 0.000000 4 O 2.854387 4.920585 4.232123 0.000000 5 H 3.745881 5.078786 4.343252 0.978016 0.000000 6 N 7.611257 6.969478 4.047650 4.816621 4.108393 7 N 5.598051 5.956241 4.027225 2.744898 1.927710 8 N 5.648608 6.165719 2.987353 2.949669 2.510125 9 N 2.566248 5.587169 5.272656 4.211309 5.162830 10 N 9.354083 11.583819 12.167553 11.763936 12.726615 11 C 6.850018 6.455350 4.488444 4.014747 3.157101 12 C 6.914201 6.765991 3.022607 4.249015 3.759431 13 C 4.685925 6.135614 2.785956 2.416375 2.488790 14 C 3.358815 4.913290 2.985719 1.375207 1.905505 15 C 3.723409 3.689830 2.415123 2.490185 2.933925 16 C 3.612261 2.338420 3.611567 2.802334 3.143170 17 C 4.723005 1.343215 4.000011 4.126662 4.357130 18 C 5.640478 2.402911 3.561379 5.045278 5.310727 19 C 5.841320 3.592408 2.339892 4.874625 5.120018 20 C 5.124038 4.060786 1.350449 3.804005 4.058709 21 C 2.868269 4.871796 3.226403 2.398683 3.203570 22 C 1.742228 5.013254 4.640094 2.912946 3.868754 23 C 1.714196 6.004408 7.031336 4.523097 5.440829 24 C 2.542474 6.113694 6.599130 4.952429 5.915337 25 C 3.988977 7.097614 7.631181 6.409297 7.373584 26 C 4.704854 8.064030 8.979230 7.375097 8.331320 27 C 6.080096 9.111203 10.010570 8.709550 9.670589 28 C 6.765939 9.304891 9.876302 9.180385 10.144121 29 C 6.299483 8.492251 8.674903 8.434116 9.383751 30 C 4.982983 7.359433 7.469334 7.048863 7.997744 31 C 8.196720 10.547207 11.126958 10.608471 11.571624 32 H 7.363217 6.708864 5.453306 4.593671 3.651290 33 H 7.417431 7.262106 2.767168 4.940255 4.603736 34 H 3.020719 2.591199 4.492903 2.425332 2.778139 35 H 6.284623 2.660848 4.490306 6.026047 6.335025 36 H 3.733010 5.617670 2.997753 3.325844 4.055210 37 H 2.445793 6.605363 8.070466 5.293638 6.157271 38 H 4.432119 8.173920 9.336192 7.230795 8.160582 39 H 6.776666 9.925315 11.031993 9.501242 10.452833 40 H 7.123161 8.895786 8.799685 9.049852 9.978338 41 H 4.920463 6.860537 6.531156 6.602167 7.519024 42 H 5.269988 6.508338 2.254661 3.352163 3.524780 43 H 4.697982 6.961977 3.828265 2.595742 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173340 6.618579 6.149646 0.000000 10 N 15.666124 14.235517 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805132 15.400703 12 C 1.323167 2.200120 1.340179 7.188395 14.596598 13 C 3.609618 2.432534 1.452941 4.917624 12.381941 14 C 4.478350 2.869644 2.437465 3.778631 11.382374 15 C 4.910968 3.726998 3.281247 3.577891 10.926551 16 C 5.526699 4.201884 4.193125 3.978211 11.036148 17 C 6.100649 5.144135 5.121245 4.764443 11.226521 18 C 6.362682 5.813264 5.490805 5.029005 11.068812 19 C 5.631278 5.336073 4.736713 4.990876 11.295108 20 C 4.745822 4.253249 3.528899 4.469122 11.370676 21 C 5.770392 4.327600 3.756789 2.409107 9.955505 22 C 7.078236 5.392280 5.045499 1.301669 8.877460 23 C 9.190057 7.256636 7.183271 2.307292 7.767109 24 C 9.293231 7.566120 7.257007 1.377055 6.865374 25 C 10.618420 8.979259 8.586955 2.459699 5.389593 26 C 11.799284 10.040438 9.745721 3.737190 4.831676 27 C 13.031528 11.342204 10.983330 4.876923 3.509229 28 C 13.201560 11.689191 11.194521 5.074810 2.595169 29 C 12.166217 10.800932 10.209806 4.230108 3.509801 30 C 10.840769 9.427497 8.869342 2.846611 4.832445 31 C 14.558935 13.095021 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146887 33 H 2.151106 3.228110 2.128626 7.335948 14.520223 34 H 5.849467 4.196334 4.458591 4.074378 11.136473 35 H 7.391650 6.893304 6.574816 5.479042 10.800944 36 H 6.017839 4.873646 4.030568 2.576298 9.735620 37 H 10.051806 8.035421 8.076327 3.350236 7.729768 38 H 11.846153 9.956011 9.789013 4.091129 5.632954 39 H 13.942805 12.180178 11.882101 5.839034 3.491947 40 H 12.479171 11.273899 10.588507 4.862951 3.493082 41 H 10.062334 8.801787 8.150161 2.480963 5.648330 42 H 3.934214 3.308021 2.069235 4.966931 12.171472 43 H 4.155962 2.792339 2.085204 5.149543 12.512094 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612654 1.517840 0.000000 15 C 4.645642 4.114303 2.695744 1.577388 0.000000 16 C 5.022735 5.027740 3.891037 2.589657 1.476470 17 C 5.728356 5.713258 4.984774 3.826577 2.448481 18 C 6.292929 5.846759 5.306315 4.376083 2.812364 19 C 5.791604 4.944932 4.520748 3.905633 2.442101 20 C 4.865341 3.896875 3.187935 2.689687 1.467322 21 C 5.470359 4.785869 2.599132 1.467167 1.586473 22 C 6.606362 6.171983 3.887748 2.619463 2.679733 23 C 8.505349 8.404684 6.089232 4.792605 4.887779 24 C 8.791701 8.375986 6.050791 4.834704 4.713024 25 C 10.189127 9.646969 7.336460 6.189840 5.937988 26 C 11.279897 10.865244 8.500220 7.333213 7.179257 27 C 12.569534 12.058005 9.711220 8.584657 8.344790 28 C 12.872746 12.166301 9.906938 8.852478 8.463092 29 C 11.938171 11.099422 8.935717 7.939740 7.447829 30 C 10.575019 9.796142 7.606987 6.570267 6.118729 31 C 14.267807 13.502748 11.269004 10.247556 9.817090 32 H 1.080241 3.137409 4.463141 4.870756 5.412254 33 H 3.151316 1.079551 2.875801 4.062004 4.425166 34 H 5.110746 5.455508 4.160092 2.758283 2.217626 35 H 7.344693 6.893868 6.352799 5.386285 3.812875 36 H 5.942258 4.881175 2.756778 2.175344 2.211878 37 H 9.280252 9.329167 7.031023 5.733449 5.866066 38 H 11.216779 10.978725 8.584424 7.387144 7.378662 39 H 13.423797 12.994112 10.615888 9.476087 9.294653 40 H 12.359272 11.379017 9.330771 8.420099 7.826554 41 H 9.895975 8.990344 6.913071 5.949657 5.389084 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904366 3.175886 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741351 4.074378 3.659008 2.644538 22 C 3.098133 4.146478 4.665075 4.599595 3.857581 23 C 4.748969 5.607966 6.340011 6.639627 6.124035 24 C 4.809396 5.543631 5.970775 6.148822 5.719935 25 C 6.040916 6.588709 6.823541 7.025067 6.759294 26 C 7.158617 7.707386 8.051500 8.348657 8.088129 27 C 8.344266 8.780534 8.990138 9.289441 9.131959 28 C 8.571406 8.888110 8.870718 9.091443 9.043091 29 C 7.672972 7.947812 7.781640 7.900388 7.884185 30 C 6.366473 6.747121 6.681458 6.777184 6.654635 31 C 9.926296 10.165971 10.063019 10.287617 10.314561 32 H 5.547575 6.175081 6.865754 6.523170 5.705498 33 H 5.512919 6.113385 6.001598 4.919210 3.920738 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395213 4.393310 3.715558 2.709083 37 H 5.579844 6.384200 7.203218 7.608185 7.135639 38 H 7.262641 7.902399 8.425956 8.776087 8.434432 39 H 9.230051 9.676632 9.957059 10.306620 10.140543 40 H 8.130056 8.300079 7.946952 7.990518 8.072018 41 H 5.773646 6.113681 5.893137 5.864569 5.763491 42 H 4.309150 5.251117 5.278715 4.281634 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521990 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295445 7.319364 9.048541 9.453891 10.879167 33 H 5.003011 6.456212 8.792537 8.603232 9.779520 34 H 2.953478 3.063029 4.299726 4.663293 5.987352 35 H 4.923414 5.325345 6.754653 6.300151 6.963813 36 H 1.085130 2.130257 4.480272 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288243 4.840317 2.737434 2.738096 2.162747 39 H 8.220321 6.865121 5.070724 4.653150 3.404464 40 H 6.953962 6.157770 5.889764 4.632822 3.404749 41 H 4.484965 3.744566 4.035311 2.679169 2.147681 42 H 2.758852 4.154233 6.485942 6.219240 7.373021 43 H 3.082916 4.120040 6.095585 6.159889 7.451867 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912831 13.227968 13.598337 12.712985 11.340644 33 H 11.050878 12.175497 12.169778 11.034503 9.786394 34 H 6.960539 8.219198 8.620555 7.867088 6.541903 35 H 8.145419 8.963246 8.751246 7.671477 6.704253 36 H 6.255147 7.325408 7.327910 6.258902 4.971228 37 H 2.922555 4.252530 5.282345 5.303575 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736076 9.783911 8.717544 7.449440 43 H 8.518504 9.747292 10.032391 9.151085 7.833138 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458533 4.166984 0.000000 34 H 10.006959 5.504092 6.080875 0.000000 35 H 9.853107 7.879722 6.995915 4.191210 0.000000 36 H 8.646047 6.865144 4.864157 3.963008 5.178554 37 H 6.621965 9.745314 9.770885 5.004838 7.558325 38 H 4.582937 11.781740 11.257357 6.905172 8.589667 39 H 2.675690 14.045565 13.147774 9.024559 9.917492 40 H 2.676309 13.174796 11.220722 8.448194 7.758585 41 H 4.595884 10.705690 8.914613 6.104853 5.946197 42 H 11.092777 5.195701 2.573314 4.785295 6.272446 43 H 11.397377 4.810910 3.530614 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591471 2.279711 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590742 6.321168 4.956572 4.303199 0.000000 41 H 4.194845 4.776303 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824400 10.690178 8.997803 43 H 3.227705 6.971436 8.519132 10.597564 9.609834 41 42 43 41 H 0.000000 42 H 6.657792 0.000000 43 H 7.235683 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258679 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800583013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459101029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3330 362. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 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 0.000001297 -0.000000281 -0.000000066 2 9 -0.000000199 -0.000001659 0.000000073 3 9 -0.000001124 0.000001207 0.000000129 4 8 0.000001042 0.000000658 -0.000000087 5 1 0.000001235 0.000000806 -0.000000114 6 7 -0.000000036 0.000002091 -0.000000131 7 7 0.000000905 0.000001459 -0.000000053 8 7 0.000000245 0.000001694 -0.000000076 9 7 0.000000027 -0.000000130 0.000000012 10 7 -0.000000995 -0.000001933 0.000000115 11 6 0.000000744 0.000001667 0.000000005 12 6 -0.000000209 0.000001988 0.000000011 13 6 0.000000232 0.000001658 -0.000000075 14 6 0.000000400 0.000000924 -0.000000085 15 6 -0.000000221 0.000000171 -0.000000010 16 6 -0.000000022 -0.000000460 -0.000000058 17 6 -0.000000524 -0.000000846 -0.000000014 18 6 -0.000001270 -0.000000944 0.000000179 19 6 -0.000001500 -0.000000196 0.000000234 20 6 -0.000001175 0.000000506 -0.000000039 21 6 0.000000029 0.000000560 0.000000064 22 6 0.000000429 0.000000064 0.000000001 23 6 0.000001158 -0.000000696 -0.000000128 24 6 0.000000545 -0.000000625 -0.000000041 25 6 0.000000212 -0.000000870 -0.000000014 26 6 0.000000649 -0.000001240 -0.000000013 27 6 0.000000347 -0.000001470 -0.000000018 28 6 -0.000000432 -0.000001434 0.000000093 29 6 -0.000000896 -0.000001107 0.000000110 30 6 -0.000000592 -0.000000789 0.000000057 31 6 -0.000000716 -0.000001767 -0.000000000 32 1 0.000001005 0.000001474 -0.000000111 33 1 -0.000000724 0.000002399 0.000000038 34 1 0.000000590 -0.000000690 -0.000000041 35 1 -0.000001606 -0.000001362 0.000000164 36 1 -0.000000368 0.000000904 0.000000038 37 1 0.000001622 -0.000001049 -0.000000152 38 1 0.000001250 -0.000001296 -0.000000108 39 1 0.000000714 -0.000001780 -0.000000068 40 1 -0.000001487 -0.000001020 0.000000132 41 1 -0.000000936 -0.000000532 0.000000090 42 1 -0.000000299 0.000001904 0.000000023 43 1 0.000000655 0.000002034 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000044 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 124 170 DE= -4.27D-11 DEPred=-5.00D-12 R= 8.55D+00 Trust test= 8.55D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00390 0.00666 0.00858 0.01102 0.01152 Eigenvalues --- 0.01297 0.01550 0.01626 0.01692 0.01823 Eigenvalues --- 0.01882 0.01955 0.02052 0.02074 0.02104 Eigenvalues --- 0.02132 0.02156 0.02168 0.02201 0.02213 Eigenvalues --- 0.02224 0.02246 0.02273 0.02366 0.02452 Eigenvalues --- 0.02517 0.02591 0.02629 0.02689 0.02854 Eigenvalues --- 0.03521 0.04041 0.05111 0.05326 0.05675 Eigenvalues --- 0.05797 0.06320 0.06342 0.07252 0.07591 Eigenvalues --- 0.08078 0.08379 0.09141 0.10244 0.12620 Eigenvalues --- 0.13323 0.14842 0.15735 0.15873 0.15969 Eigenvalues --- 0.16000 0.16005 0.16016 0.16051 0.16096 Eigenvalues --- 0.16699 0.17846 0.18418 0.19997 0.21318 Eigenvalues --- 0.21978 0.22527 0.22871 0.23091 0.23899 Eigenvalues --- 0.24249 0.24367 0.24567 0.24984 0.25017 Eigenvalues --- 0.25403 0.25528 0.26018 0.27195 0.27845 Eigenvalues --- 0.28838 0.29950 0.30815 0.31225 0.32442 Eigenvalues --- 0.32752 0.33238 0.34411 0.34816 0.35022 Eigenvalues --- 0.35071 0.35233 0.35267 0.35368 0.35425 Eigenvalues --- 0.35458 0.35510 0.35627 0.35789 0.35838 Eigenvalues --- 0.35988 0.36071 0.36700 0.40629 0.41484 Eigenvalues --- 0.42547 0.42569 0.43279 0.45861 0.46592 Eigenvalues --- 0.46731 0.47846 0.48448 0.48610 0.49964 Eigenvalues --- 0.50619 0.51299 0.51949 0.52542 0.53697 Eigenvalues --- 0.54864 0.56938 0.57491 0.58224 0.61336 Eigenvalues --- 0.64780 0.67327 1.28573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.19368104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.90051577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.23623 D60 -2.57341 -0.00000 0.00000 -0.00000 -0.00000 -2.57341 D61 2.28089 -0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 -0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 0.00000 0.00000 0.00000 0.00000 2.79425 D74 -0.24736 -0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05143 0.00000 0.00000 0.00000 0.00000 -0.05143 D76 3.07330 0.00000 0.00000 0.00001 0.00001 3.07330 D77 1.28510 0.00000 0.00000 0.00000 0.00000 1.28510 D78 -1.87336 0.00000 0.00000 0.00000 0.00000 -1.87335 D79 -2.66926 -0.00000 0.00000 0.00000 0.00000 -2.66926 D80 0.45547 0.00000 0.00000 0.00000 0.00000 0.45547 D81 0.00735 -0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 0.00000 0.00000 -2.95249 D86 0.18970 0.00000 0.00000 0.00000 0.00000 0.18971 D87 0.19965 0.00000 0.00000 0.00001 0.00001 0.19966 D88 -2.94134 0.00000 0.00000 0.00001 0.00001 -2.94133 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01064 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.110769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727215 5.241083 7.313615 2 9 0 -1.081354 8.017149 3.886912 3 9 0 3.942457 9.708331 4.066160 4 8 0 3.113870 5.632727 4.849604 5 1 0 3.282131 5.418395 3.910314 6 7 0 5.206227 7.486952 0.927395 7 7 0 4.349420 6.049167 2.434141 8 7 0 4.957286 7.084202 3.061984 9 7 0 2.067195 7.504666 8.473891 10 7 0 -0.540601 9.411118 15.373806 11 6 0 4.522816 6.339687 1.157279 12 6 0 5.457072 7.928644 2.149179 13 6 0 4.960869 7.154017 4.513242 14 6 0 3.562658 6.916475 5.053997 15 6 0 2.450282 8.030522 4.955652 16 6 0 1.092431 7.559617 4.617344 17 6 0 0.153119 8.435559 4.211309 18 6 0 0.395691 9.854136 4.353595 19 6 0 1.685403 10.264656 4.333187 20 6 0 2.693477 9.394605 4.472778 21 6 0 3.119555 7.537858 6.307042 22 6 0 2.338270 6.871688 7.369264 23 6 0 1.066924 5.465427 8.879550 24 6 0 1.346011 6.720198 9.346120 25 6 0 0.942469 7.281829 10.650001 26 6 0 0.409315 6.470507 11.659568 27 6 0 0.024142 7.012985 12.874863 28 6 0 0.174520 8.386495 13.099240 29 6 0 0.712691 9.206919 12.101764 30 6 0 1.092254 8.653152 10.889189 31 6 0 -0.220879 8.953125 14.357186 32 1 0 4.143338 5.700718 0.373291 33 1 0 5.982876 8.833430 2.414360 34 1 0 0.856114 6.508074 4.713486 35 1 0 -0.443173 10.491880 4.627547 36 1 0 3.765460 8.310109 6.711940 37 1 0 0.508858 4.673438 9.356968 38 1 0 0.301191 5.402501 11.506953 39 1 0 -0.386365 6.377577 13.651152 40 1 0 0.829814 10.270155 12.277738 41 1 0 1.509387 9.282304 10.112192 42 1 0 5.360760 8.120034 4.807262 43 1 0 5.603802 6.363889 4.908939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228470 0.000000 3 F 5.950593 5.303857 0.000000 4 O 2.854391 4.920585 4.232125 0.000000 5 H 3.745886 5.078787 4.343255 0.978016 0.000000 6 N 7.611259 6.969472 4.047652 4.816621 4.108392 7 N 5.598055 5.956240 4.027230 2.744898 1.927710 8 N 5.648612 6.165718 2.987357 2.949669 2.510124 9 N 2.566248 5.587162 5.272650 4.211311 5.162832 10 N 9.354082 11.583795 12.167539 11.763937 12.726617 11 C 6.850021 6.455346 4.488448 4.014746 3.157100 12 C 6.914203 6.765986 3.022608 4.249014 3.759430 13 C 4.685928 6.135613 2.785958 2.416375 2.488788 14 C 3.358818 4.913290 2.985721 1.375207 1.905505 15 C 3.723410 3.689830 2.415124 2.490184 2.933925 16 C 3.612261 2.338420 3.611568 2.802333 3.143170 17 C 4.723003 1.343215 4.000011 4.126662 4.357132 18 C 5.640473 2.402911 3.561380 5.045277 5.310729 19 C 5.841317 3.592408 2.339892 4.874625 5.120021 20 C 5.124037 4.060786 1.350449 3.804005 4.058710 21 C 2.868269 4.871796 3.226403 2.398683 3.203570 22 C 1.742228 5.013252 4.640092 2.912948 3.868756 23 C 1.714196 6.004400 7.031333 4.523101 5.440833 24 C 2.542474 6.113685 6.599125 4.952431 5.915340 25 C 3.988977 7.097600 7.631173 6.409299 7.373587 26 C 4.704854 8.064018 8.979223 7.375100 8.331324 27 C 6.080097 9.111188 10.010561 8.709553 9.670592 28 C 6.765939 9.304871 9.876291 9.180387 10.144122 29 C 6.299483 8.492229 8.674891 8.434117 9.383751 30 C 4.982983 7.359414 7.469323 7.048864 7.997744 31 C 8.196719 10.547185 11.126945 10.608473 11.571626 32 H 7.363220 6.708859 5.453311 4.593670 3.651290 33 H 7.417432 7.262099 2.767165 4.940254 4.603734 34 H 3.020721 2.591199 4.492904 2.425330 2.778137 35 H 6.284617 2.660848 4.490306 6.026046 6.335027 36 H 3.733011 5.617670 2.997750 3.325844 4.055210 37 H 2.445793 6.605353 8.070464 5.293642 6.157275 38 H 4.432120 8.173912 9.336187 7.230800 8.160587 39 H 6.776666 9.925300 11.031984 9.501246 10.452837 40 H 7.123160 8.895761 8.799671 9.049852 9.978338 41 H 4.920462 6.860516 6.531143 6.602167 7.519023 42 H 5.269991 6.508338 2.254663 3.352163 3.524779 43 H 4.697987 6.961977 3.828268 2.595742 2.698400 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173337 6.618580 6.149647 0.000000 10 N 15.666118 14.235517 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400699 12 C 1.323167 2.200120 1.340179 7.188394 14.596594 13 C 3.609618 2.432534 1.452941 4.917626 12.381944 14 C 4.478349 2.869645 2.437465 3.778631 11.382374 15 C 4.910963 3.726998 3.281245 3.577888 10.926544 16 C 5.526693 4.201882 4.193122 3.978208 11.036137 17 C 6.100643 5.144135 5.121243 4.764436 11.226500 18 C 6.362678 5.813266 5.490806 5.028994 11.068783 19 C 5.631276 5.336076 4.736715 4.990866 11.295083 20 C 4.745819 4.253251 3.528900 4.469117 11.370661 21 C 5.770390 4.327601 3.756789 2.409107 9.955504 22 C 7.078235 5.392282 5.045500 1.301669 8.877460 23 C 9.190058 7.256640 7.183274 2.307292 7.767109 24 C 9.293230 7.566122 7.257009 1.377055 6.865373 25 C 10.618417 8.979261 8.586956 2.459699 5.389592 26 C 11.799283 10.040441 9.745723 3.737190 4.831676 27 C 13.031526 11.342207 10.983332 4.876922 3.509229 28 C 13.201555 11.689192 11.194522 5.074809 2.595169 29 C 12.166211 10.800932 10.209806 4.230107 3.509801 30 C 10.840763 9.427497 8.869342 2.846611 4.832444 31 C 14.558930 13.095022 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146882 33 H 2.151106 3.228110 2.128626 7.335945 14.520217 34 H 5.849459 4.196331 4.458587 4.074378 11.136467 35 H 7.391647 6.893306 6.574816 5.479028 10.800908 36 H 6.017837 4.873647 4.030568 2.576298 9.735620 37 H 10.051808 8.035426 8.076331 3.350236 7.729768 38 H 11.846154 9.956016 9.789017 4.091128 5.632954 39 H 13.942804 12.180182 11.882104 5.839033 3.491947 40 H 12.479163 11.273898 10.588506 4.862951 3.493082 41 H 10.062327 8.801786 8.150159 2.480963 5.648330 42 H 3.934214 3.308021 2.069235 4.966932 12.171475 43 H 4.155963 2.792338 2.085204 5.149548 12.512103 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612652 1.517840 0.000000 15 C 4.645639 4.114299 2.695744 1.577388 0.000000 16 C 5.022731 5.027734 3.891036 2.589657 1.476470 17 C 5.728353 5.713252 4.984774 3.826577 2.448481 18 C 6.292929 5.846755 5.306315 4.376083 2.812363 19 C 5.791605 4.944930 4.520749 3.905633 2.442101 20 C 4.865341 3.896872 3.187936 2.689688 1.467322 21 C 5.470358 4.785867 2.599133 1.467167 1.586474 22 C 6.606363 6.171982 3.887750 2.619464 2.679732 23 C 8.505351 8.404685 6.089236 4.792607 4.887777 24 C 8.791701 8.375985 6.050794 4.834705 4.713022 25 C 10.189126 9.646967 7.336463 6.189841 5.937983 26 C 11.279897 10.865243 8.500224 7.333214 7.179254 27 C 12.569534 12.058004 9.711225 8.584658 8.344785 28 C 12.872744 12.166298 9.906942 8.852478 8.463086 29 C 11.938167 11.099418 8.935720 7.939740 7.447821 30 C 10.575015 9.796138 7.606990 6.570267 6.118723 31 C 14.267804 13.502744 11.269008 10.247557 9.817083 32 H 1.080241 3.137408 4.463141 4.870756 5.412251 33 H 3.151315 1.079551 2.875801 4.062002 4.425161 34 H 5.110740 5.455502 4.160091 2.758282 2.217626 35 H 7.344692 6.893865 6.352799 5.386284 3.812875 36 H 5.942257 4.881173 2.756778 2.175344 2.211878 37 H 9.280255 9.329169 7.031028 5.733451 5.866065 38 H 11.216782 10.978726 8.584428 7.387146 7.378660 39 H 13.423798 12.994111 10.615892 9.476089 9.294649 40 H 12.359266 11.379011 9.330774 8.420098 7.826545 41 H 9.895970 8.990338 6.913073 5.949656 5.389076 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904366 3.175888 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741351 4.074376 3.659006 2.644537 22 C 3.098133 4.146476 4.665069 4.599590 3.857578 23 C 4.748967 5.607959 6.340000 6.639618 6.124031 24 C 4.809392 5.543622 5.970761 6.148810 5.719928 25 C 6.040910 6.588696 6.823522 7.025051 6.759285 26 C 7.158612 7.707375 8.051483 8.348642 8.088120 27 C 8.344260 8.780520 8.990117 9.289423 9.131949 28 C 8.571397 8.888092 8.870693 9.091421 9.043078 29 C 7.672962 7.947792 7.781613 7.900364 7.884171 30 C 6.366463 6.747104 6.681434 6.777163 6.654622 31 C 9.926286 10.165951 10.062992 10.287593 10.314547 32 H 5.547570 6.175078 6.865753 6.523171 5.705497 33 H 5.512912 6.113378 6.001592 4.919205 3.920733 34 H 1.082050 2.112246 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477881 4.395213 4.393308 3.715556 2.709082 37 H 5.579840 6.384192 7.203206 7.608176 7.135635 38 H 7.262639 7.902391 8.425943 8.776076 8.434426 39 H 9.230045 9.676620 9.957039 10.306603 10.140533 40 H 8.130044 8.300057 7.946923 7.990491 8.072002 41 H 5.773635 6.113662 5.893111 5.864546 5.763477 42 H 4.309149 5.251118 5.278715 4.281635 2.975031 43 H 4.676244 5.872686 6.294017 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950445 3.765428 2.422063 30 C 5.133215 4.137154 3.768406 2.486315 1.400062 31 C 8.829852 7.727397 6.620194 5.705426 4.229637 32 H 6.295444 7.319364 9.048543 9.453890 10.879165 33 H 5.003008 6.456211 8.792537 8.603230 9.779517 34 H 2.953479 3.063031 4.299726 4.663292 5.987350 35 H 4.923411 5.325338 6.754639 6.300134 6.963790 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288243 4.840317 2.737436 2.738096 2.162747 39 H 8.220320 6.865121 5.070725 4.653150 3.404464 40 H 6.953961 6.157770 5.889764 4.632822 3.404749 41 H 4.484964 3.744565 4.035310 2.679168 2.147681 42 H 2.758853 4.154234 6.485946 6.219243 7.373024 43 H 3.082917 4.120043 6.095592 6.159895 7.451874 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912832 13.227968 13.598334 12.712980 11.340639 33 H 11.050876 12.175494 12.169774 11.034497 9.786389 34 H 6.960539 8.219197 8.620551 7.867082 6.541898 35 H 8.145397 8.963220 8.751215 7.671444 6.704224 36 H 6.255147 7.325408 7.327911 6.258903 4.971229 37 H 2.922556 4.252531 5.282345 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613469 9.736079 9.783914 8.717546 7.449442 43 H 8.518512 9.747301 10.032400 9.151093 7.833146 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458528 4.166984 0.000000 34 H 10.006954 5.504086 6.080868 0.000000 35 H 9.853073 7.879721 6.995910 4.191209 0.000000 36 H 8.646048 6.865143 4.864154 3.963009 5.178552 37 H 6.621964 9.745317 9.770886 5.004838 7.558309 38 H 4.582937 11.781743 11.257356 6.905174 8.589649 39 H 2.675690 14.045566 13.147772 9.024558 9.917467 40 H 2.676308 13.174789 11.220715 8.448186 7.758548 41 H 4.595884 10.705683 8.914606 6.104846 5.946166 42 H 11.092780 5.195701 2.573314 4.785294 6.272446 43 H 11.397386 4.810910 3.530617 4.753896 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591471 2.279714 0.000000 39 H 8.314143 4.705904 2.453792 0.000000 40 H 6.590744 6.321167 4.956572 4.303199 0.000000 41 H 4.194847 4.776302 4.296273 4.955355 2.475330 42 H 2.491768 7.491314 8.824402 10.690181 8.997805 43 H 3.227706 6.971444 8.519139 10.597573 9.609842 41 42 43 41 H 0.000000 42 H 6.657794 0.000000 43 H 7.235690 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258682 0.0643701 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8804546318 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8463064186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3149 2968. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2703 2502. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001354 -0.000000310 -0.000000139 2 9 -0.000000130 -0.000001652 0.000000044 3 9 -0.000001080 0.000001106 0.000000007 4 8 0.000001102 0.000000608 -0.000000076 5 1 0.000001171 0.000000771 -0.000000144 6 7 0.000000150 0.000001961 -0.000000041 7 7 0.000000802 0.000001644 -0.000000080 8 7 0.000000167 0.000001749 -0.000000050 9 7 0.000000048 -0.000000093 0.000000047 10 7 -0.000000952 -0.000001993 0.000000173 11 6 0.000000644 0.000001473 -0.000000077 12 6 -0.000000195 0.000002121 0.000000131 13 6 0.000000222 0.000001734 -0.000000104 14 6 0.000000425 0.000000807 -0.000000017 15 6 -0.000000119 0.000000229 0.000000132 16 6 -0.000000176 -0.000000473 0.000000022 17 6 -0.000000571 -0.000000856 0.000000051 18 6 -0.000001136 -0.000000838 0.000000067 19 6 -0.000001787 -0.000000252 0.000000029 20 6 -0.000001061 0.000000572 0.000000263 21 6 0.000000030 0.000000604 -0.000000108 22 6 0.000000248 0.000000048 -0.000000013 23 6 0.000001245 -0.000000715 -0.000000103 24 6 0.000000487 -0.000000594 -0.000000115 25 6 0.000000178 -0.000000867 -0.000000044 26 6 0.000000591 -0.000001235 -0.000000034 27 6 0.000000355 -0.000001461 0.000000005 28 6 -0.000000426 -0.000001449 0.000000116 29 6 -0.000000870 -0.000001112 0.000000120 30 6 -0.000000555 -0.000000779 0.000000060 31 6 -0.000000722 -0.000001721 -0.000000040 32 1 0.000001058 0.000001420 -0.000000126 33 1 -0.000000686 0.000002367 0.000000047 34 1 0.000000601 -0.000000667 -0.000000023 35 1 -0.000001595 -0.000001371 0.000000114 36 1 -0.000000406 0.000000954 0.000000051 37 1 0.000001678 -0.000001054 -0.000000145 38 1 0.000001219 -0.000001282 -0.000000122 39 1 0.000000712 -0.000001778 -0.000000070 40 1 -0.000001453 -0.000001031 0.000000150 41 1 -0.000000935 -0.000000542 0.000000094 42 1 -0.000000305 0.000001908 0.000000026 43 1 0.000000672 0.000002049 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000091 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 124 171 DE= 2.73D-12 DEPred=-4.11D-12 R=-6.64D-01 Trust test=-6.64D-01 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00391 0.00674 0.00855 0.01104 0.01127 Eigenvalues --- 0.01300 0.01555 0.01626 0.01693 0.01824 Eigenvalues --- 0.01883 0.01953 0.02043 0.02074 0.02104 Eigenvalues --- 0.02132 0.02155 0.02168 0.02201 0.02213 Eigenvalues --- 0.02226 0.02247 0.02269 0.02353 0.02450 Eigenvalues --- 0.02509 0.02587 0.02623 0.02697 0.02819 Eigenvalues --- 0.03502 0.03986 0.05052 0.05320 0.05670 Eigenvalues --- 0.05835 0.06221 0.06351 0.07153 0.07684 Eigenvalues --- 0.08140 0.08419 0.09140 0.10248 0.12616 Eigenvalues --- 0.13335 0.14861 0.15740 0.15873 0.15970 Eigenvalues --- 0.16000 0.16006 0.16015 0.16051 0.16096 Eigenvalues --- 0.16702 0.17846 0.18374 0.20021 0.21305 Eigenvalues --- 0.21977 0.22529 0.22872 0.23090 0.23899 Eigenvalues --- 0.24247 0.24360 0.24568 0.24984 0.25014 Eigenvalues --- 0.25375 0.25610 0.26014 0.27162 0.27861 Eigenvalues --- 0.28977 0.29965 0.30808 0.31173 0.32436 Eigenvalues --- 0.32927 0.33302 0.34419 0.34819 0.35029 Eigenvalues --- 0.35080 0.35237 0.35280 0.35370 0.35425 Eigenvalues --- 0.35465 0.35508 0.35627 0.35789 0.35912 Eigenvalues --- 0.35989 0.36072 0.36680 0.40643 0.41615 Eigenvalues --- 0.42549 0.42573 0.43328 0.45861 0.46591 Eigenvalues --- 0.46735 0.47852 0.48475 0.48641 0.49962 Eigenvalues --- 0.50624 0.51364 0.51957 0.52546 0.53764 Eigenvalues --- 0.54861 0.56945 0.57655 0.58299 0.61324 Eigenvalues --- 0.64814 0.67468 1.28581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.56295104D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.90804714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 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2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.243138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727196 5.241098 7.313608 2 9 0 -1.081360 8.017141 3.886871 3 9 0 3.942446 9.708330 4.066137 4 8 0 3.113864 5.632735 4.849611 5 1 0 3.282129 5.418399 3.910322 6 7 0 5.206264 7.486931 0.927408 7 7 0 4.349428 6.049165 2.434156 8 7 0 4.957292 7.084203 3.061997 9 7 0 2.067174 7.504679 8.473888 10 7 0 -0.540554 9.411089 15.373841 11 6 0 4.522842 6.339672 1.157293 12 6 0 5.457093 7.928634 2.149192 13 6 0 4.960861 7.154028 4.513254 14 6 0 3.562646 6.916486 5.053999 15 6 0 2.450268 8.030529 4.955641 16 6 0 1.092419 7.559620 4.617326 17 6 0 0.153110 8.435556 4.211275 18 6 0 0.395678 9.854135 4.353549 19 6 0 1.685389 10.264655 4.333146 20 6 0 2.693465 9.394609 4.472755 21 6 0 3.119532 7.537875 6.307038 22 6 0 2.338247 6.871705 7.369259 23 6 0 1.066912 5.465436 8.879547 24 6 0 1.345997 6.720207 9.346119 25 6 0 0.942464 7.281831 10.650005 26 6 0 0.409309 6.470505 11.659569 27 6 0 0.024150 7.012976 12.874872 28 6 0 0.174541 8.386483 13.099259 29 6 0 0.712712 9.206911 12.101786 30 6 0 1.092262 8.653151 10.889204 31 6 0 -0.220843 8.953104 14.357213 32 1 0 4.143372 5.700698 0.373306 33 1 0 5.982900 8.833420 2.414372 34 1 0 0.856103 6.508077 4.713476 35 1 0 -0.443187 10.491880 4.627490 36 1 0 3.765431 8.310131 6.711936 37 1 0 0.508853 4.673444 9.356966 38 1 0 0.301175 5.402502 11.506946 39 1 0 -0.386356 6.377565 13.651157 40 1 0 0.829844 10.270144 12.277769 41 1 0 1.509395 9.282306 10.112210 42 1 0 5.360747 8.120047 4.807272 43 1 0 5.603792 6.363904 4.908964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950593 5.303855 0.000000 4 O 2.854384 4.920586 4.232121 0.000000 5 H 3.745879 5.078784 4.343247 0.978016 0.000000 6 N 7.611257 6.969488 4.047649 4.816623 4.108393 7 N 5.598047 5.956238 4.027217 2.744896 1.927708 8 N 5.648606 6.165720 2.987348 2.949669 2.510125 9 N 2.566248 5.587182 5.272664 4.211308 5.162830 10 N 9.354083 11.583870 12.167572 11.763934 12.726615 11 C 6.850016 6.455353 4.488439 4.014746 3.157100 12 C 6.914201 6.765999 3.022607 4.249016 3.759432 13 C 4.685923 6.135614 2.785954 2.416374 2.488790 14 C 3.358814 4.913291 2.985718 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933924 16 C 3.612260 2.338420 3.611567 2.802334 3.143169 17 C 4.723005 1.343215 4.000010 4.126662 4.357129 18 C 5.640478 2.402911 3.561379 5.045278 5.310725 19 C 5.841320 3.592406 2.339892 4.874623 5.120015 20 C 5.124038 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871796 3.226406 2.398683 3.203570 22 C 1.742228 5.013258 4.640098 2.912946 3.868753 23 C 1.714196 6.004422 7.031341 4.523095 5.440826 24 C 2.542474 6.113713 6.599139 4.952427 5.915336 25 C 3.988977 7.097642 7.631193 6.409295 7.373584 26 C 4.704853 8.064057 8.979241 7.375093 8.331317 27 C 6.080096 9.111238 10.010583 8.709547 9.670587 28 C 6.765939 9.304934 9.876319 9.180383 10.144121 29 C 6.299484 8.492295 8.674922 8.434116 9.383752 30 C 4.982984 7.359471 7.469351 7.048863 7.997745 31 C 8.196720 10.547255 11.126976 10.608470 11.571624 32 H 7.363215 6.708866 5.453300 4.593671 3.651290 33 H 7.417433 7.262117 2.767174 4.940257 4.603737 34 H 3.020716 2.591199 4.492903 2.425333 2.778139 35 H 6.284625 2.660849 4.490306 6.026047 6.335024 36 H 3.733011 5.617671 2.997757 3.325844 4.055211 37 H 2.445793 6.605379 8.070471 5.293635 6.157268 38 H 4.432117 8.173939 9.336200 7.230791 8.160577 39 H 6.776665 9.925348 11.032005 9.501238 10.452830 40 H 7.123162 8.895836 8.799706 9.049853 9.978341 41 H 4.920464 6.860576 6.531174 6.602169 7.519027 42 H 5.269987 6.508339 2.254662 3.352163 3.524780 43 H 4.697979 6.961977 3.828265 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173344 6.618577 6.149646 0.000000 10 N 15.666133 14.235516 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805133 15.400708 12 C 1.323168 2.200120 1.340179 7.188398 14.596602 13 C 3.609618 2.432534 1.452940 4.917621 12.381932 14 C 4.478352 2.869643 2.437465 3.778630 11.382374 15 C 4.910974 3.726996 3.281248 3.577896 10.926567 16 C 5.526708 4.201882 4.193127 3.978220 11.036175 17 C 6.100658 5.144132 5.121246 4.764456 11.226563 18 C 6.362690 5.813261 5.490806 5.029019 11.068860 19 C 5.631283 5.336068 4.736712 4.990888 11.295147 20 C 4.745827 4.253245 3.528898 4.469132 11.370700 21 C 5.770395 4.327599 3.756789 2.409108 9.955505 22 C 7.078239 5.392278 5.045498 1.301669 8.877461 23 C 9.190059 7.256633 7.183268 2.307292 7.767109 24 C 9.293235 7.566117 7.257005 1.377055 6.865374 25 C 10.618425 8.979256 8.586953 2.459699 5.389593 26 C 11.799287 10.040434 9.745717 3.737191 4.831676 27 C 13.031532 11.342200 10.983327 4.876923 3.509228 28 C 13.201567 11.689190 11.194519 5.074810 2.595169 29 C 12.166226 10.800932 10.209806 4.230107 3.509801 30 C 10.840777 9.427498 8.869342 2.846611 4.832445 31 C 14.558943 13.095020 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554787 16.146895 33 H 2.151106 3.228110 2.128627 7.335953 14.520227 34 H 5.849475 4.196334 4.458593 4.074384 11.136495 35 H 7.391659 6.893301 6.574816 5.479057 10.801002 36 H 6.017842 4.873646 4.030569 2.576297 9.735616 37 H 10.051807 8.035417 8.076323 3.350236 7.729769 38 H 11.846153 9.956005 9.789009 4.091129 5.632953 39 H 13.942808 12.180173 11.882097 5.839034 3.491946 40 H 12.479183 11.273901 10.588507 4.862951 3.493083 41 H 10.062345 8.801790 8.150163 2.480962 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171464 43 H 4.155960 2.792340 2.085204 5.149536 12.512074 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612655 1.517839 0.000000 15 C 4.645644 4.114309 2.695744 1.577388 0.000000 16 C 5.022738 5.027747 3.891039 2.589658 1.476471 17 C 5.728359 5.713265 4.984775 3.826578 2.448482 18 C 6.292931 5.846766 5.306315 4.376083 2.812364 19 C 5.791603 4.944937 4.520747 3.905631 2.442101 20 C 4.865341 3.896879 3.187935 2.689686 1.467323 21 C 5.470360 4.785871 2.599132 1.467167 1.586473 22 C 6.606363 6.171985 3.887746 2.619463 2.679734 23 C 8.505348 8.404684 6.089228 4.792604 4.887782 24 C 8.791702 8.375987 6.050787 4.834703 4.713031 25 C 10.189129 9.646971 7.336454 6.189840 5.937997 26 C 11.279896 10.865244 8.500214 7.333211 7.179265 27 C 12.569535 12.058006 9.711213 8.584656 8.344800 28 C 12.872750 12.166304 9.906931 8.852477 8.463106 29 C 11.938177 11.099427 8.935710 7.939741 7.447843 30 C 10.575025 9.796147 7.606981 6.570268 6.118743 31 C 14.267812 13.502751 11.268996 10.247556 9.817105 32 H 1.080241 3.137409 4.463141 4.870757 5.412255 33 H 3.151316 1.079551 2.875801 4.062007 4.425175 34 H 5.110750 5.455515 4.160094 2.758284 2.217627 35 H 7.344695 6.893875 6.352799 5.386284 3.812875 36 H 5.942259 4.881178 2.756778 2.175344 2.211878 37 H 9.280251 9.329167 7.031018 5.733447 5.866070 38 H 11.216776 10.978724 8.584418 7.387141 7.378667 39 H 13.423796 12.994111 10.615880 9.476085 9.294662 40 H 12.359281 11.379023 9.330764 8.420100 7.826571 41 H 9.895984 8.990351 6.913067 5.949659 5.389099 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904366 3.175884 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439556 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741352 4.074378 3.659008 2.644539 22 C 3.098136 4.146483 4.665080 4.599599 3.857584 23 C 4.748977 5.607978 6.340023 6.639637 6.124042 24 C 4.809407 5.543647 5.970793 6.148837 5.719945 25 C 6.040932 6.588733 6.823568 7.025089 6.759308 26 C 7.158631 7.707409 8.051526 8.348678 8.088142 27 C 8.344284 8.780562 8.990170 9.289467 9.131976 28 C 8.571429 8.888146 8.870758 9.091476 9.043112 29 C 7.672997 7.947850 7.781683 7.900423 7.884208 30 C 6.366495 6.747155 6.681495 6.777215 6.654655 31 C 9.926321 10.166010 10.063064 10.287653 10.314583 32 H 5.547577 6.175083 6.865755 6.523168 5.705497 33 H 5.512928 6.113396 6.001610 4.919220 3.920747 34 H 1.082050 2.112246 3.396711 3.865778 3.430147 35 H 3.310037 2.181118 1.088787 2.160812 3.326640 36 H 3.477881 4.395214 4.393310 3.715559 2.709084 37 H 5.579852 6.384214 7.203232 7.608196 7.135646 38 H 7.262650 7.902415 8.425975 8.776103 8.434441 39 H 9.230067 9.676659 9.957090 10.306645 10.140558 40 H 8.130084 8.300121 7.947001 7.990558 8.072043 41 H 5.773670 6.113717 5.893176 5.864602 5.763513 42 H 4.309151 5.251118 5.278715 4.281634 2.975030 43 H 4.676246 5.872687 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028387 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209109 4.270228 2.794424 29 C 6.492887 5.521990 4.950447 3.765428 2.422063 30 C 5.133217 4.137154 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295446 7.319364 9.048541 9.453892 10.879170 33 H 5.003015 6.456216 8.792539 8.603235 9.779523 34 H 2.953479 3.063031 4.299732 4.663301 5.987364 35 H 4.923413 5.325349 6.754668 6.300171 6.963845 36 H 1.085130 2.130258 4.480271 3.914133 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288243 4.840317 2.737433 2.738096 2.162747 39 H 8.220321 6.865121 5.070723 4.653150 3.404464 40 H 6.953963 6.157771 5.889765 4.632822 3.404749 41 H 4.484966 3.744566 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485939 6.219237 7.373016 43 H 3.082915 4.120036 6.095577 6.159880 7.451854 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912832 13.227971 13.598343 12.712994 11.340651 33 H 11.050880 12.175499 12.169782 11.034509 9.786400 34 H 6.960549 8.219212 8.620574 7.867109 6.541921 35 H 8.145449 8.963285 8.751295 7.671529 6.704297 36 H 6.255145 7.325406 7.327907 6.258897 4.971224 37 H 2.922554 4.252530 5.282346 5.303576 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613460 9.736069 9.783904 8.717537 7.449434 43 H 8.518491 9.747276 10.032374 9.151068 7.833124 31 32 33 34 35 31 C 0.000000 32 H 15.005805 0.000000 33 H 13.458537 4.166985 0.000000 34 H 10.006980 5.504096 6.080884 0.000000 35 H 9.853161 7.879724 6.995926 4.191210 0.000000 36 H 8.646043 6.865145 4.864161 3.963008 5.178554 37 H 6.621965 9.745313 9.770886 5.004844 7.558342 38 H 4.582936 11.781737 11.257357 6.905177 8.589689 39 H 2.675690 14.045566 13.147776 9.024572 9.917530 40 H 2.676309 13.174807 11.220729 8.448217 7.758643 41 H 4.595884 10.705700 8.914621 6.104873 5.946243 42 H 11.092769 5.195701 2.573314 4.785297 6.272445 43 H 11.397357 4.810910 3.530612 4.753899 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591471 2.279708 0.000000 39 H 8.314141 4.705901 2.453791 0.000000 40 H 6.590737 6.321169 4.956572 4.303199 0.000000 41 H 4.194841 4.776305 4.296273 4.955355 2.475330 42 H 2.491768 7.491306 8.824395 10.690171 8.997795 43 H 3.227705 6.971426 8.519120 10.597548 9.609817 41 42 43 41 H 0.000000 42 H 6.657787 0.000000 43 H 7.235671 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258671 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8792919284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8451437519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000016 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2487 1675. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001463 -0.000000240 0.000000004 2 9 -0.000000518 -0.000001696 0.000000022 3 9 -0.000001392 0.000001251 0.000000246 4 8 0.000001064 0.000000682 -0.000000045 5 1 0.000001230 0.000000834 -0.000000058 6 7 -0.000000416 0.000002292 -0.000000089 7 7 0.000000883 0.000001265 -0.000000095 8 7 0.000000360 0.000001826 -0.000000064 9 7 0.000000162 -0.000000201 -0.000000079 10 7 -0.000001009 -0.000001890 0.000000004 11 6 0.000000972 0.000001764 -0.000000079 12 6 0.000000031 0.000001776 -0.000000218 13 6 0.000000191 0.000001723 0.000000071 14 6 0.000000156 0.000000876 -0.000000042 15 6 -0.000000384 0.000000442 -0.000000238 16 6 0.000000347 -0.000000488 0.000000002 17 6 -0.000000278 -0.000001193 0.000000131 18 6 -0.000001605 -0.000000917 0.000000124 19 6 -0.000000960 0.000000214 0.000000301 20 6 -0.000001062 -0.000000063 -0.000000070 21 6 -0.000000072 0.000000517 0.000000119 22 6 0.000000577 0.000000153 -0.000000159 23 6 0.000001022 -0.000000722 -0.000000196 24 6 0.000000551 -0.000000595 0.000000139 25 6 0.000000203 -0.000000862 0.000000047 26 6 0.000000747 -0.000001275 -0.000000085 27 6 0.000000310 -0.000001651 -0.000000031 28 6 -0.000000385 -0.000001423 -0.000000111 29 6 -0.000000861 -0.000000957 0.000000003 30 6 -0.000000623 -0.000000876 0.000000042 31 6 -0.000000824 -0.000001708 0.000000363 32 1 0.000000983 0.000001519 -0.000000046 33 1 -0.000000769 0.000002335 0.000000060 34 1 0.000000617 -0.000000478 -0.000000080 35 1 -0.000001716 -0.000001304 0.000000229 36 1 -0.000000443 0.000000789 0.000000004 37 1 0.000001560 -0.000001043 -0.000000160 38 1 0.000001270 -0.000001254 -0.000000079 39 1 0.000000693 -0.000001783 -0.000000035 40 1 -0.000001519 -0.000001024 0.000000139 41 1 -0.000000935 -0.000000515 0.000000102 42 1 -0.000000317 0.000001878 0.000000005 43 1 0.000000695 0.000002022 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002335 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000134 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 124 172 DE= -2.27D-11 DEPred=-2.24D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00390 0.00673 0.00861 0.01103 0.01220 Eigenvalues --- 0.01298 0.01556 0.01626 0.01693 0.01824 Eigenvalues --- 0.01882 0.01956 0.02059 0.02075 0.02104 Eigenvalues --- 0.02134 0.02157 0.02168 0.02201 0.02213 Eigenvalues --- 0.02225 0.02247 0.02275 0.02376 0.02453 Eigenvalues --- 0.02521 0.02596 0.02629 0.02694 0.02871 Eigenvalues --- 0.03534 0.04207 0.05112 0.05348 0.05676 Eigenvalues --- 0.05799 0.06306 0.06439 0.07229 0.07625 Eigenvalues --- 0.08071 0.08407 0.09141 0.10246 0.12627 Eigenvalues --- 0.13312 0.14844 0.15737 0.15873 0.15970 Eigenvalues --- 0.16000 0.16006 0.16016 0.16051 0.16096 Eigenvalues --- 0.16707 0.17840 0.18429 0.19999 0.21327 Eigenvalues --- 0.21978 0.22531 0.22872 0.23100 0.23900 Eigenvalues --- 0.24250 0.24362 0.24569 0.24984 0.25017 Eigenvalues --- 0.25445 0.25585 0.26023 0.27201 0.27871 Eigenvalues --- 0.28872 0.29962 0.30844 0.31246 0.32456 Eigenvalues --- 0.32730 0.33252 0.34410 0.34820 0.35021 Eigenvalues --- 0.35073 0.35235 0.35273 0.35368 0.35425 Eigenvalues --- 0.35456 0.35510 0.35628 0.35793 0.35859 Eigenvalues --- 0.35988 0.36073 0.36718 0.40645 0.41464 Eigenvalues --- 0.42557 0.42563 0.43283 0.45860 0.46595 Eigenvalues --- 0.46737 0.47850 0.48454 0.48614 0.49968 Eigenvalues --- 0.50634 0.51271 0.51936 0.52548 0.53687 Eigenvalues --- 0.54876 0.56936 0.57537 0.58232 0.61354 Eigenvalues --- 0.64781 0.67331 1.28566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.20064435D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.90471172D-03 Quartic linear search produced a step of -0.25449. Iteration 1 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 -0.00000 0.00000 0.00000 2.77255 R23 2.79013 -0.00000 -0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 -0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 0.00000 2.53018 R32 2.79175 -0.00000 -0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 -0.00000 0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 -0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 -0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 -0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 -0.00000 0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 -0.00000 0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 -0.00000 -0.00000 -0.00000 1.89025 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 -0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87529 A20 1.90546 -0.00000 -0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 -0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 -0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.05144 D76 3.07329 0.00000 0.00000 -0.00000 0.00000 3.07329 D77 1.28509 0.00000 0.00000 -0.00000 0.00000 1.28509 D78 -1.87337 0.00000 0.00000 -0.00000 0.00000 -1.87337 D79 -2.66927 -0.00000 0.00000 -0.00000 -0.00000 -2.66927 D80 0.45546 0.00000 0.00000 -0.00000 -0.00000 0.45546 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 -0.00000 -0.00000 -0.00000 3.13882 D83 -3.12201 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 -0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 -0.00001 -0.00001 -2.95251 D86 0.18970 0.00000 0.00000 -0.00001 -0.00001 0.18969 D87 0.19964 0.00000 0.00000 -0.00001 -0.00001 0.19963 D88 -2.94135 0.00000 0.00000 -0.00001 -0.00000 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 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-3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.324262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727205 5.241091 7.313611 2 9 0 -1.081362 8.017138 3.886892 3 9 0 3.942442 9.708329 4.066136 4 8 0 3.113870 5.632731 4.849609 5 1 0 3.282127 5.418400 3.910318 6 7 0 5.206259 7.486938 0.927403 7 7 0 4.349418 6.049174 2.434149 8 7 0 4.957290 7.084206 3.061992 9 7 0 2.067184 7.504672 8.473890 10 7 0 -0.540576 9.411106 15.373823 11 6 0 4.522831 6.339683 1.157287 12 6 0 5.457096 7.928635 2.149187 13 6 0 4.960864 7.154029 4.513250 14 6 0 3.562651 6.916482 5.053998 15 6 0 2.450271 8.030524 4.955644 16 6 0 1.092421 7.559615 4.617333 17 6 0 0.153109 8.435552 4.211291 18 6 0 0.395677 9.854131 4.353571 19 6 0 1.685388 10.264652 4.333163 20 6 0 2.693465 9.394605 4.472761 21 6 0 3.119539 7.537869 6.307038 22 6 0 2.338256 6.871698 7.369260 23 6 0 1.066921 5.465430 8.879549 24 6 0 1.346005 6.720201 9.346120 25 6 0 0.942468 7.281829 10.650004 26 6 0 0.409302 6.470508 11.659566 27 6 0 0.024137 7.012983 12.874865 28 6 0 0.174534 8.386489 13.099251 29 6 0 0.712716 9.206913 12.101780 30 6 0 1.092273 8.653148 10.889202 31 6 0 -0.220859 8.953116 14.357200 32 1 0 4.143355 5.700713 0.373300 33 1 0 5.982909 8.833417 2.414368 34 1 0 0.856107 6.508072 4.713480 35 1 0 -0.443187 10.491874 4.627521 36 1 0 3.765437 8.310126 6.711937 37 1 0 0.508860 4.673438 9.356968 38 1 0 0.301162 5.402505 11.506943 39 1 0 -0.386379 6.377575 13.651148 40 1 0 0.829852 10.270146 12.277761 41 1 0 1.509414 9.282300 10.112210 42 1 0 5.360746 8.120050 4.807266 43 1 0 5.603800 6.363908 4.908956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228469 0.000000 3 F 5.950595 5.303854 0.000000 4 O 2.854387 4.920589 4.232122 0.000000 5 H 3.745881 5.078782 4.343246 0.978016 0.000000 6 N 7.611261 6.969496 4.047648 4.816625 4.108396 7 N 5.598048 5.956234 4.027210 2.744895 1.927709 8 N 5.648609 6.165723 2.987347 2.949670 2.510127 9 N 2.566248 5.587174 5.272664 4.211309 5.162829 10 N 9.354084 11.583833 12.167563 11.763935 12.726614 11 C 6.850019 6.455353 4.488433 4.014747 3.157102 12 C 6.914207 6.766010 3.022611 4.249019 3.759435 13 C 4.685926 6.135616 2.785954 2.416375 2.488793 14 C 3.358816 4.913292 2.985719 1.375207 1.905504 15 C 3.723408 3.689830 2.415124 2.490184 2.933920 16 C 3.612259 2.338420 3.611566 2.802336 3.143165 17 C 4.723002 1.343215 4.000009 4.126664 4.357126 18 C 5.640473 2.402911 3.561379 5.045279 5.310723 19 C 5.841316 3.592407 2.339891 4.874624 5.120013 20 C 5.124038 4.060786 1.350448 3.804004 4.058703 21 C 2.868270 4.871794 3.226408 2.398683 3.203569 22 C 1.742228 5.013254 4.640099 2.912946 3.868752 23 C 1.714196 6.004412 7.031342 4.523097 5.440828 24 C 2.542474 6.113701 6.599138 4.952429 5.915336 25 C 3.988977 7.097623 7.631190 6.409297 7.373583 26 C 4.704854 8.064031 8.979239 7.375097 8.331320 27 C 6.080097 9.111208 10.010580 8.709550 9.670589 28 C 6.765940 9.304905 9.876313 9.180384 10.144120 29 C 6.299484 8.492271 8.674914 8.434115 9.383749 30 C 4.982983 7.359453 7.469344 7.048862 7.997742 31 C 8.196721 10.547221 11.126968 10.608471 11.571623 32 H 7.363216 6.708862 5.453292 4.593671 3.651290 33 H 7.417439 7.262133 2.767185 4.940260 4.603741 34 H 3.020717 2.591200 4.492902 2.425334 2.778134 35 H 6.284616 2.660849 4.490306 6.026047 6.335021 36 H 3.733011 5.617667 2.997760 3.325845 4.055210 37 H 2.445793 6.605367 8.070472 5.293638 6.157270 38 H 4.432120 8.173913 9.336201 7.230797 8.160583 39 H 6.776667 9.925315 11.032002 9.501243 10.452833 40 H 7.123161 8.895812 8.799696 9.049850 9.978336 41 H 4.920463 6.860564 6.531166 6.602165 7.519022 42 H 5.269989 6.508336 2.254659 3.352163 3.524781 43 H 4.697985 6.961981 3.828264 2.595745 2.698411 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173345 6.618575 6.149646 0.000000 10 N 15.666129 14.235512 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400703 12 C 1.323167 2.200120 1.340179 7.188401 14.596602 13 C 3.609618 2.432535 1.452941 4.917622 12.381934 14 C 4.478354 2.869640 2.437465 3.778630 11.382373 15 C 4.910975 3.726988 3.281246 3.577895 10.926557 16 C 5.526711 4.201875 4.193126 3.978216 11.036158 17 C 6.100665 5.144127 5.121247 4.764448 11.226533 18 C 6.362698 5.813256 5.490808 5.029008 11.068822 19 C 5.631290 5.336062 4.736713 4.990879 11.295116 20 C 4.745829 4.253237 3.528897 4.469128 11.370684 21 C 5.770396 4.327596 3.756789 2.409107 9.955503 22 C 7.078241 5.392276 5.045499 1.301669 8.877460 23 C 9.190063 7.256633 7.183271 2.307292 7.767110 24 C 9.293237 7.566116 7.257007 1.377055 6.865374 25 C 10.618425 8.979255 8.586954 2.459699 5.389593 26 C 11.799290 10.040435 9.745722 3.737191 4.831677 27 C 13.031534 11.342201 10.983330 4.876923 3.509230 28 C 13.201565 11.689187 11.194519 5.074809 2.595169 29 C 12.166222 10.800926 10.209802 4.230106 3.509801 30 C 10.840774 9.427491 8.869338 2.846609 4.832445 31 C 14.558940 13.095016 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146886 33 H 2.151106 3.228110 2.128626 7.335957 14.520229 34 H 5.849478 4.196327 4.458592 4.074383 11.136483 35 H 7.391668 6.893296 6.574818 5.479041 10.800952 36 H 6.017844 4.873644 4.030570 2.576295 9.735614 37 H 10.051811 8.035419 8.076327 3.350236 7.729771 38 H 11.846160 9.956010 9.789017 4.091131 5.632954 39 H 13.942811 12.180176 11.882102 5.839035 3.491948 40 H 12.479175 11.273892 10.588501 4.862949 3.493082 41 H 10.062339 8.801780 8.150155 2.480959 5.648330 42 H 3.934214 3.308020 2.069235 4.966927 12.171464 43 H 4.155960 2.792347 2.085206 5.149538 12.512082 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612659 1.517840 0.000000 15 C 4.645639 4.114314 2.695743 1.577387 0.000000 16 C 5.022735 5.027754 3.891038 2.589658 1.476471 17 C 5.728357 5.713275 4.984775 3.826578 2.448482 18 C 6.292931 5.846777 5.306315 4.376083 2.812364 19 C 5.791602 4.944947 4.520746 3.905631 2.442100 20 C 4.865336 3.896886 3.187933 2.689686 1.467322 21 C 5.470358 4.785875 2.599132 1.467168 1.586473 22 C 6.606362 6.171989 3.887747 2.619463 2.679733 23 C 8.505350 8.404689 6.089231 4.792605 4.887781 24 C 8.791701 8.375991 6.050789 4.834704 4.713028 25 C 10.189127 9.646974 7.336456 6.189840 5.937992 26 C 11.279898 10.865250 8.500220 7.333214 7.179260 27 C 12.569535 12.058011 9.711219 8.584658 8.344794 28 C 12.872747 12.166305 9.906933 8.852477 8.463098 29 C 11.938171 11.099426 8.935709 7.939738 7.447835 30 C 10.575019 9.796145 7.606979 6.570265 6.118736 31 C 14.267808 13.502752 11.268998 10.247556 9.817096 32 H 1.080241 3.137408 4.463142 4.870754 5.412249 33 H 3.151316 1.079551 2.875800 4.062011 4.425183 34 H 5.110747 5.455520 4.160094 2.758284 2.217626 35 H 7.344696 6.893887 6.352797 5.386283 3.812874 36 H 5.942258 4.881181 2.756779 2.175345 2.211878 37 H 9.280254 9.329172 7.031022 5.733449 5.866069 38 H 11.216781 10.978734 8.584428 7.387147 7.378664 39 H 13.423798 12.994118 10.615888 9.476088 9.294656 40 H 12.359271 11.379019 9.330760 8.420095 7.826561 41 H 9.895975 8.990347 6.913060 5.949654 5.389093 42 H 4.146584 2.666704 1.086070 2.177751 2.915629 43 H 3.904370 3.175881 1.092814 2.119591 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741350 4.074374 3.659005 2.644538 22 C 3.098134 4.146478 4.665073 4.599593 3.857582 23 C 4.748973 5.607969 6.340012 6.639629 6.124039 24 C 4.809402 5.543636 5.970778 6.148826 5.719940 25 C 6.040924 6.588717 6.823547 7.025073 6.759301 26 C 7.158620 7.707388 8.051500 8.348659 8.088134 27 C 8.344271 8.780538 8.990140 9.289445 9.131965 28 C 8.571415 8.888121 8.870727 9.091451 9.043099 29 C 7.672986 7.947828 7.781655 7.900400 7.884195 30 C 6.366487 6.747138 6.681474 6.777196 6.654645 31 C 9.926306 10.165983 10.063029 10.287625 10.314569 32 H 5.547570 6.175078 6.865751 6.523163 5.705489 33 H 5.512939 6.113411 6.001627 4.919237 3.920760 34 H 1.082050 2.112245 3.396711 3.865778 3.430146 35 H 3.310036 2.181118 1.088788 2.160813 3.326641 36 H 3.477879 4.395210 4.393305 3.715554 2.709083 37 H 5.579847 6.384204 7.203220 7.608187 7.135643 38 H 7.262640 7.902394 8.425951 8.776086 8.434435 39 H 9.230053 9.676633 9.957058 10.306622 10.140548 40 H 8.130072 8.300100 7.946972 7.990533 8.072029 41 H 5.773663 6.113705 5.893159 5.864586 5.763503 42 H 4.309148 5.251115 5.278710 4.281628 2.975025 43 H 4.676248 5.872689 6.294017 5.558893 4.224386 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721074 3.028388 2.508344 1.400615 27 C 7.279654 5.973842 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492883 5.521988 4.950447 3.765428 2.422063 30 C 5.133213 4.137152 3.768407 2.486315 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229638 32 H 6.295443 7.319362 9.048541 9.453890 10.879166 33 H 5.003021 6.456221 8.792545 8.603241 9.779528 34 H 2.953478 3.063031 4.299730 4.663299 5.987359 35 H 4.923407 5.325339 6.754652 6.300151 6.963816 36 H 1.085130 2.130257 4.480271 3.914132 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840320 2.737434 2.738097 2.162748 39 H 8.220322 6.865123 5.070724 4.653151 3.404464 40 H 6.953958 6.157768 5.889766 4.632822 3.404749 41 H 4.484960 3.744563 4.035312 2.679168 2.147681 42 H 2.758851 4.154232 6.485941 6.219237 7.373017 43 H 3.082916 4.120039 6.095584 6.159885 7.451860 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912831 13.227968 13.598337 12.712985 11.340643 33 H 11.050887 12.175506 12.169786 11.034509 9.786400 34 H 6.960542 8.219203 8.620565 7.867101 6.541916 35 H 8.145415 8.963245 8.751253 7.671492 6.704268 36 H 6.255147 7.325407 7.327905 6.258893 4.971219 37 H 2.922554 4.252531 5.282348 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736074 9.783904 8.717533 7.449429 43 H 8.518503 9.747288 10.032382 9.151070 7.833124 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006969 5.504089 6.080892 0.000000 35 H 9.853115 7.879720 6.995945 4.191209 0.000000 36 H 8.646042 6.865143 4.864166 3.963008 5.178546 37 H 6.621967 9.745314 9.770892 5.004842 7.558324 38 H 4.582937 11.781740 11.257368 6.905170 8.589656 39 H 2.675690 14.045565 13.147784 9.024562 9.917487 40 H 2.676309 13.174795 11.220727 8.448209 7.758606 41 H 4.595884 10.705689 8.914618 6.104869 5.946220 42 H 11.092770 5.195700 2.573313 4.785294 6.272439 43 H 11.397366 4.810916 3.530605 4.753902 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591475 2.279708 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590731 6.321171 4.956572 4.303199 0.000000 41 H 4.194832 4.776306 4.296273 4.955355 2.475330 42 H 2.491768 7.491309 8.824404 10.690178 8.997789 43 H 3.227705 6.971435 8.519137 10.597563 9.609816 41 42 43 41 H 0.000000 42 H 6.657778 0.000000 43 H 7.235665 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797333322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455851441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000016 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2496 1744. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001416 -0.000000320 -0.000000085 2 9 -0.000000241 -0.000001667 0.000000042 3 9 -0.000001153 0.000001197 0.000000143 4 8 0.000000946 0.000000713 -0.000000050 5 1 0.000001307 0.000000718 -0.000000125 6 7 0.000000107 0.000001963 0.000000016 7 7 0.000000867 0.000001402 -0.000000135 8 7 0.000000489 0.000001678 -0.000000035 9 7 -0.000000128 -0.000000050 -0.000000050 10 7 -0.000000928 -0.000002002 0.000000217 11 6 0.000000707 0.000001603 -0.000000073 12 6 -0.000000428 0.000002257 -0.000000005 13 6 0.000000080 0.000001812 -0.000000084 14 6 0.000000391 0.000000998 0.000000081 15 6 -0.000000340 0.000000236 -0.000000047 16 6 0.000000052 -0.000000480 0.000000007 17 6 -0.000000508 -0.000000971 0.000000062 18 6 -0.000001219 -0.000000898 0.000000173 19 6 -0.000001618 -0.000000168 0.000000114 20 6 -0.000001065 0.000000482 0.000000059 21 6 0.000000044 0.000000473 0.000000005 22 6 0.000000526 0.000000090 0.000000076 23 6 0.000000975 -0.000000619 -0.000000193 24 6 0.000000702 -0.000000668 -0.000000007 25 6 0.000000136 -0.000000893 -0.000000032 26 6 0.000000768 -0.000001243 0.000000036 27 6 0.000000334 -0.000001387 -0.000000023 28 6 -0.000000399 -0.000001432 0.000000169 29 6 -0.000000902 -0.000001156 0.000000185 30 6 -0.000000796 -0.000000701 -0.000000007 31 6 -0.000000738 -0.000001754 -0.000000237 32 1 0.000001039 0.000001443 -0.000000112 33 1 -0.000000725 0.000002385 0.000000038 34 1 0.000000587 -0.000000650 -0.000000062 35 1 -0.000001653 -0.000001323 0.000000064 36 1 -0.000000298 0.000000831 0.000000026 37 1 0.000001652 -0.000001054 -0.000000140 38 1 0.000001279 -0.000001302 -0.000000105 39 1 0.000000747 -0.000001787 -0.000000053 40 1 -0.000001462 -0.000001042 0.000000140 41 1 -0.000000915 -0.000000539 0.000000094 42 1 -0.000000206 0.000001854 0.000000037 43 1 0.000000571 0.000001971 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000076 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 124 173 DE= 2.27D-11 DEPred=-6.32D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00390 0.00675 0.00852 0.01098 0.01143 Eigenvalues --- 0.01300 0.01556 0.01623 0.01693 0.01824 Eigenvalues --- 0.01883 0.01955 0.02046 0.02074 0.02104 Eigenvalues --- 0.02133 0.02156 0.02168 0.02201 0.02213 Eigenvalues --- 0.02224 0.02248 0.02270 0.02356 0.02450 Eigenvalues --- 0.02513 0.02588 0.02619 0.02697 0.02824 Eigenvalues --- 0.03487 0.04061 0.05049 0.05335 0.05696 Eigenvalues --- 0.05837 0.06226 0.06359 0.07162 0.07702 Eigenvalues --- 0.08210 0.08516 0.09140 0.10255 0.12618 Eigenvalues --- 0.13354 0.14868 0.15742 0.15873 0.15970 Eigenvalues --- 0.16000 0.16006 0.16016 0.16051 0.16097 Eigenvalues --- 0.16725 0.17847 0.18381 0.20031 0.21310 Eigenvalues --- 0.21978 0.22534 0.22872 0.23097 0.23899 Eigenvalues --- 0.24258 0.24376 0.24571 0.24986 0.25013 Eigenvalues --- 0.25422 0.25635 0.26017 0.27168 0.27872 Eigenvalues --- 0.29029 0.29978 0.30830 0.31207 0.32456 Eigenvalues --- 0.32960 0.33303 0.34423 0.34819 0.35026 Eigenvalues --- 0.35077 0.35236 0.35292 0.35371 0.35425 Eigenvalues --- 0.35468 0.35508 0.35628 0.35792 0.35922 Eigenvalues --- 0.35990 0.36075 0.36715 0.40626 0.41607 Eigenvalues --- 0.42555 0.42588 0.43350 0.45864 0.46593 Eigenvalues --- 0.46730 0.47853 0.48477 0.48645 0.49965 Eigenvalues --- 0.50640 0.51357 0.51991 0.52548 0.53866 Eigenvalues --- 0.54876 0.56940 0.57911 0.58312 0.61348 Eigenvalues --- 0.64828 0.67554 1.28587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.10465434D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.90146923D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 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2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 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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=-1.858332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727194 5.241097 7.313609 2 9 0 -1.081357 8.017141 3.886869 3 9 0 3.942450 9.708330 4.066146 4 8 0 3.113863 5.632734 4.849610 5 1 0 3.282129 5.418398 3.910322 6 7 0 5.206258 7.486937 0.927408 7 7 0 4.349427 6.049165 2.434154 8 7 0 4.957291 7.084202 3.061997 9 7 0 2.067174 7.504677 8.473888 10 7 0 -0.540551 9.411090 15.373841 11 6 0 4.522839 6.339676 1.157292 12 6 0 5.457090 7.928636 2.149193 13 6 0 4.960862 7.154024 4.513254 14 6 0 3.562647 6.916484 5.054000 15 6 0 2.450270 8.030528 4.955642 16 6 0 1.092422 7.559620 4.617326 17 6 0 0.153113 8.435556 4.211274 18 6 0 0.395682 9.854135 4.353548 19 6 0 1.685393 10.264655 4.333147 20 6 0 2.693468 9.394608 4.472758 21 6 0 3.119534 7.537872 6.307039 22 6 0 2.338248 6.871703 7.369260 23 6 0 1.066908 5.465436 8.879546 24 6 0 1.345995 6.720207 9.346119 25 6 0 0.942462 7.281831 10.650004 26 6 0 0.409315 6.470505 11.659571 27 6 0 0.024155 7.012976 12.874874 28 6 0 0.174541 8.386484 13.099258 29 6 0 0.712704 9.206913 12.101783 30 6 0 1.092254 8.653152 10.889201 31 6 0 -0.220843 8.953106 14.357213 32 1 0 4.143368 5.700704 0.373304 33 1 0 5.982895 8.833422 2.414374 34 1 0 0.856105 6.508077 4.713476 35 1 0 -0.443184 10.491881 4.627486 36 1 0 3.765434 8.310126 6.711938 37 1 0 0.508846 4.673446 9.356965 38 1 0 0.301186 5.402501 11.506950 39 1 0 -0.386345 6.377564 13.651162 40 1 0 0.829833 10.270147 12.277763 41 1 0 1.509382 9.282308 10.112204 42 1 0 5.360750 8.120042 4.807273 43 1 0 5.603792 6.363898 4.908961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950592 5.303857 0.000000 4 O 2.854386 4.920583 4.232122 0.000000 5 H 3.745880 5.078782 4.343250 0.978016 0.000000 6 N 7.611257 6.969478 4.047650 4.816623 4.108394 7 N 5.598050 5.956234 4.027222 2.744898 1.927710 8 N 5.648607 6.165716 2.987351 2.949669 2.510125 9 N 2.566248 5.587183 5.272659 4.211308 5.162830 10 N 9.354083 11.583873 12.167564 11.763934 12.726616 11 C 6.850018 6.455346 4.488442 4.014747 3.157102 12 C 6.914202 6.765991 3.022607 4.249016 3.759432 13 C 4.685924 6.135613 2.785955 2.416374 2.488789 14 C 3.358815 4.913290 2.985718 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933924 16 C 3.612260 2.338420 3.611567 2.802332 3.143168 17 C 4.723005 1.343215 4.000011 4.126660 4.357127 18 C 5.640479 2.402911 3.561380 5.045276 5.310724 19 C 5.841321 3.592407 2.339892 4.874623 5.120015 20 C 5.124038 4.060786 1.350449 3.804003 4.058707 21 C 2.868269 4.871797 3.226403 2.398683 3.203570 22 C 1.742228 5.013260 4.640095 2.912946 3.868754 23 C 1.714196 6.004421 7.031338 4.523096 5.440828 24 C 2.542474 6.113713 6.599134 4.952428 5.915336 25 C 3.988977 7.097643 7.631187 6.409296 7.373584 26 C 4.704853 8.064062 8.979235 7.375094 8.331318 27 C 6.080096 9.111243 10.010577 8.709547 9.670588 28 C 6.765939 9.304935 9.876312 9.180384 10.144121 29 C 6.299484 8.492292 8.674914 8.434116 9.383753 30 C 4.982984 7.359467 7.469343 7.048864 7.997746 31 C 8.196720 10.547256 11.126968 10.608470 11.571625 32 H 7.363217 6.708858 5.453304 4.593672 3.651291 33 H 7.417432 7.262108 2.767170 4.940256 4.603737 34 H 3.020715 2.591199 4.492904 2.425331 2.778138 35 H 6.284626 2.660848 4.490306 6.026046 6.335023 36 H 3.733011 5.617672 2.997753 3.325844 4.055210 37 H 2.445793 6.605376 8.070468 5.293637 6.157270 38 H 4.432118 8.173948 9.336195 7.230791 8.160578 39 H 6.776665 9.925356 11.031999 9.501239 10.452831 40 H 7.123161 8.895830 8.799698 9.049853 9.978341 41 H 4.920464 6.860567 6.531166 6.602170 7.519028 42 H 5.269988 6.508339 2.254662 3.352163 3.524779 43 H 4.697981 6.961975 3.828265 2.595741 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173342 6.618579 6.149646 0.000000 10 N 15.666129 14.235517 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400707 12 C 1.323167 2.200121 1.340179 7.188397 14.596599 13 C 3.609618 2.432535 1.452941 4.917622 12.381932 14 C 4.478351 2.869644 2.437465 3.778630 11.382373 15 C 4.910971 3.726997 3.281247 3.577895 10.926565 16 C 5.526702 4.201881 4.193124 3.978219 11.036175 17 C 6.100650 5.144130 5.121242 4.764457 11.226565 18 C 6.362681 5.813258 5.490802 5.029020 11.068861 19 C 5.631276 5.336067 4.736710 4.990889 11.295146 20 C 4.745823 4.253245 3.528897 4.469130 11.370697 21 C 5.770393 4.327600 3.756789 2.409108 9.955505 22 C 7.078237 5.392280 5.045498 1.301669 8.877460 23 C 9.190059 7.256635 7.183270 2.307292 7.767109 24 C 9.293234 7.566119 7.257006 1.377055 6.865373 25 C 10.618423 8.979258 8.586953 2.459699 5.389592 26 C 11.799285 10.040435 9.745717 3.737190 4.831675 27 C 13.031530 11.342202 10.983326 4.876922 3.509228 28 C 13.201564 11.689191 11.194519 5.074810 2.595169 29 C 12.166223 10.800934 10.209806 4.230108 3.509801 30 C 10.840775 9.427499 8.869342 2.846612 4.832445 31 C 14.558940 13.095021 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146894 33 H 2.151106 3.228110 2.128627 7.335949 14.520222 34 H 5.849471 4.196334 4.458591 4.074383 11.136495 35 H 7.391648 6.893298 6.574813 5.479060 10.801007 36 H 6.017840 4.873646 4.030568 2.576297 9.735615 37 H 10.051808 8.035420 8.076325 3.350236 7.729768 38 H 11.846152 9.956007 9.789008 4.091128 5.632953 39 H 13.942806 12.180175 11.882096 5.839033 3.491946 40 H 12.479179 11.273902 10.588508 4.862952 3.493083 41 H 10.062342 8.801791 8.150164 2.480964 5.648330 42 H 3.934214 3.308021 2.069235 4.966929 12.171463 43 H 4.155961 2.792339 2.085204 5.149539 12.512076 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612654 1.517839 0.000000 15 C 4.645642 4.114305 2.695745 1.577388 0.000000 16 C 5.022735 5.027742 3.891037 2.589656 1.476470 17 C 5.728352 5.713258 4.984773 3.826577 2.448481 18 C 6.292924 5.846758 5.306315 4.376082 2.812364 19 C 5.791598 4.944930 4.520747 3.905632 2.442101 20 C 4.865339 3.896875 3.187935 2.689686 1.467322 21 C 5.470360 4.785870 2.599133 1.467167 1.586473 22 C 6.606363 6.171984 3.887747 2.619463 2.679734 23 C 8.505349 8.404684 6.089229 4.792604 4.887782 24 C 8.791702 8.375986 6.050788 4.834703 4.713030 25 C 10.189129 9.646970 7.336455 6.189840 5.937995 26 C 11.279897 10.865242 8.500214 7.333211 7.179264 27 C 12.569535 12.058004 9.711213 8.584655 8.344799 28 C 12.872750 12.166302 9.906932 8.852477 8.463104 29 C 11.938176 11.099425 8.935713 7.939741 7.447841 30 C 10.575024 9.796145 7.606984 6.570269 6.118740 31 C 14.267811 13.502748 11.268996 10.247556 9.817103 32 H 1.080241 3.137408 4.463141 4.870757 5.412254 33 H 3.151316 1.079551 2.875801 4.062005 4.425170 34 H 5.110748 5.455512 4.160093 2.758283 2.217626 35 H 7.344688 6.893867 6.352799 5.386285 3.812876 36 H 5.942258 4.881176 2.756779 2.175344 2.211878 37 H 9.280253 9.329167 7.031020 5.733448 5.866069 38 H 11.216777 10.978722 8.584416 7.387141 7.378667 39 H 13.423797 12.994109 10.615878 9.476084 9.294662 40 H 12.359279 11.379021 9.330767 8.420100 7.826568 41 H 9.895982 8.990349 6.913071 5.949660 5.389096 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904365 3.175885 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439556 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741353 4.074380 3.659010 2.644539 22 C 3.098136 4.146484 4.665081 4.599600 3.857584 23 C 4.748976 5.607977 6.340022 6.639636 6.124040 24 C 4.809406 5.543647 5.970793 6.148836 5.719943 25 C 6.040932 6.588733 6.823568 7.025088 6.759306 26 C 7.158633 7.707412 8.051529 8.348679 8.088140 27 C 8.344286 8.780566 8.990173 9.289468 9.131974 28 C 8.571428 8.888146 8.870759 9.091474 9.043108 29 C 7.672995 7.947847 7.781680 7.900420 7.884203 30 C 6.366492 6.747151 6.681492 6.777211 6.654650 31 C 9.926321 10.166011 10.063065 10.287652 10.314580 32 H 5.547573 6.175076 6.865747 6.523163 5.705495 33 H 5.512922 6.113388 6.001600 4.919211 3.920741 34 H 1.082050 2.112245 3.396710 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326640 36 H 3.477881 4.395215 4.393313 3.715561 2.709084 37 H 5.579850 6.384212 7.203230 7.608195 7.135644 38 H 7.262653 7.902421 8.425981 8.776106 8.434441 39 H 9.230070 9.676665 9.957095 10.306647 10.140557 40 H 8.130080 8.300116 7.946996 7.990553 8.072038 41 H 5.773664 6.113709 5.893169 5.864596 5.763508 42 H 4.309151 5.251119 5.278716 4.281636 2.975031 43 H 4.676244 5.872685 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093781 4.721072 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950446 3.765428 2.422063 30 C 5.133217 4.137155 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295446 7.319364 9.048542 9.453893 10.879170 33 H 5.003012 6.456214 8.792538 8.603233 9.779520 34 H 2.953478 3.063031 4.299730 4.663300 5.987363 35 H 4.923416 5.325353 6.754668 6.300173 6.963847 36 H 1.085130 2.130257 4.480272 3.914133 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288241 4.840316 2.737434 2.738096 2.162747 39 H 8.220319 6.865121 5.070724 4.653150 3.404464 40 H 6.953963 6.157771 5.889765 4.632822 3.404749 41 H 4.484967 3.744567 4.035312 2.679169 2.147681 42 H 2.758853 4.154232 6.485940 6.219237 7.373016 43 H 3.082916 4.120038 6.095580 6.159883 7.451857 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912833 13.227971 13.598343 12.712992 11.340650 33 H 11.050876 12.175495 12.169778 11.034505 9.786397 34 H 6.960551 8.219213 8.620573 7.867105 6.541917 35 H 8.145456 8.963291 8.751298 7.671527 6.704295 36 H 6.255144 7.325405 7.327907 6.258899 4.971226 37 H 2.922555 4.252530 5.282346 5.303575 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613459 9.736068 9.783904 8.717539 7.449436 43 H 8.518492 9.747277 10.032377 9.151074 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005804 0.000000 33 H 13.458532 4.166984 0.000000 34 H 10.006979 5.504094 6.080879 0.000000 35 H 9.853164 7.879715 6.995917 4.191210 0.000000 36 H 8.646043 6.865144 4.864157 3.963008 5.178558 37 H 6.621965 9.745315 9.770885 5.004842 7.558341 38 H 4.582936 11.781739 11.257353 6.905181 8.589698 39 H 2.675689 14.045567 13.147771 9.024574 9.917538 40 H 2.676309 13.174805 11.220726 8.448212 7.758639 41 H 4.595884 10.705697 8.914618 6.104866 5.946236 42 H 11.092768 5.195701 2.573314 4.785296 6.272447 43 H 11.397360 4.810910 3.530614 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591468 2.279711 0.000000 39 H 8.314139 4.705902 2.453791 0.000000 40 H 6.590740 6.321168 4.956572 4.303198 0.000000 41 H 4.194845 4.776303 4.296273 4.955355 2.475330 42 H 2.491768 7.491308 8.824392 10.690168 8.997799 43 H 3.227706 6.971430 8.519118 10.597547 9.609824 41 42 43 41 H 0.000000 42 H 6.657791 0.000000 43 H 7.235679 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258673 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8794239740 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8452757905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000019 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2287 1636. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001371 -0.000000319 -0.000000066 2 9 -0.000000319 -0.000001675 0.000000057 3 9 -0.000001254 0.000001139 0.000000136 4 8 0.000001163 0.000000550 -0.000000087 5 1 0.000001167 0.000000833 -0.000000080 6 7 -0.000000124 0.000002110 -0.000000120 7 7 0.000000754 0.000001571 -0.000000063 8 7 0.000000310 0.000001775 -0.000000052 9 7 0.000000244 -0.000000189 0.000000124 10 7 -0.000001015 -0.000001905 -0.000000028 11 6 0.000000803 0.000001603 -0.000000082 12 6 -0.000000057 0.000001884 -0.000000018 13 6 0.000000144 0.000001765 -0.000000064 14 6 0.000000272 0.000000807 -0.000000070 15 6 -0.000000088 0.000000404 0.000000001 16 6 -0.000000074 -0.000000449 -0.000000021 17 6 -0.000000365 -0.000001064 0.000000083 18 6 -0.000001369 -0.000000761 0.000000076 19 6 -0.000001472 -0.000000051 0.000000273 20 6 -0.000001025 0.000000256 -0.000000000 21 6 -0.000000034 0.000000517 -0.000000044 22 6 0.000000272 0.000000163 -0.000000113 23 6 0.000001217 -0.000000735 -0.000000114 24 6 0.000000432 -0.000000547 -0.000000037 25 6 0.000000222 -0.000000829 -0.000000004 26 6 0.000000632 -0.000001262 -0.000000137 27 6 0.000000293 -0.000001727 -0.000000032 28 6 -0.000000388 -0.000001448 -0.000000133 29 6 -0.000000777 -0.000000930 -0.000000049 30 6 -0.000000485 -0.000000930 0.000000049 31 6 -0.000000824 -0.000001654 0.000000548 32 1 0.000001016 0.000001468 -0.000000084 33 1 -0.000000682 0.000002333 0.000000072 34 1 0.000000614 -0.000000593 -0.000000082 35 1 -0.000001625 -0.000001383 0.000000219 36 1 -0.000000423 0.000000899 0.000000027 37 1 0.000001631 -0.000001036 -0.000000166 38 1 0.000001203 -0.000001238 -0.000000108 39 1 0.000000628 -0.000001762 -0.000000058 40 1 -0.000001466 -0.000001015 0.000000171 41 1 -0.000000912 -0.000000534 0.000000120 42 1 -0.000000304 0.000001923 0.000000020 43 1 0.000000694 0.000002038 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000092 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 124 174 DE= -1.50D-11 DEPred=-1.86D-11 R= 8.08D-01 Trust test= 8.08D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00392 0.00680 0.00847 0.01113 0.01124 Eigenvalues --- 0.01300 0.01555 0.01626 0.01696 0.01824 Eigenvalues --- 0.01882 0.01956 0.02050 0.02075 0.02104 Eigenvalues --- 0.02134 0.02156 0.02168 0.02201 0.02213 Eigenvalues --- 0.02227 0.02246 0.02275 0.02352 0.02453 Eigenvalues --- 0.02517 0.02591 0.02622 0.02698 0.02853 Eigenvalues --- 0.03557 0.04310 0.05129 0.05337 0.05777 Eigenvalues --- 0.05897 0.06292 0.06422 0.07191 0.07702 Eigenvalues --- 0.08068 0.08439 0.09141 0.10252 0.12607 Eigenvalues --- 0.13319 0.14862 0.15740 0.15874 0.15970 Eigenvalues --- 0.16000 0.16006 0.16016 0.16051 0.16097 Eigenvalues --- 0.16717 0.17846 0.18402 0.19998 0.21315 Eigenvalues --- 0.21978 0.22535 0.22872 0.23108 0.23900 Eigenvalues --- 0.24252 0.24366 0.24575 0.24986 0.25018 Eigenvalues --- 0.25436 0.25631 0.26023 0.27202 0.27878 Eigenvalues --- 0.29018 0.29990 0.30842 0.31261 0.32452 Eigenvalues --- 0.32876 0.33280 0.34417 0.34821 0.35026 Eigenvalues --- 0.35079 0.35238 0.35286 0.35370 0.35425 Eigenvalues --- 0.35461 0.35509 0.35627 0.35792 0.35906 Eigenvalues --- 0.35990 0.36074 0.36721 0.40698 0.41628 Eigenvalues --- 0.42557 0.42580 0.43315 0.45861 0.46601 Eigenvalues --- 0.46749 0.47850 0.48465 0.48634 0.49971 Eigenvalues --- 0.50657 0.51310 0.51964 0.52548 0.53837 Eigenvalues --- 0.54873 0.56938 0.57794 0.58282 0.61351 Eigenvalues --- 0.64818 0.67488 1.28569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.57911733D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.92078878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 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0.00000 0.00000 0.00000 1.28509 D78 -1.87336 0.00000 0.00000 0.00000 0.00000 -1.87336 D79 -2.66927 -0.00000 0.00000 -0.00000 -0.00000 -2.66927 D80 0.45546 0.00000 0.00000 0.00000 0.00000 0.45546 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95249 -0.00000 0.00000 -0.00002 -0.00002 -2.95251 D86 0.18971 -0.00000 0.00000 -0.00001 -0.00001 0.18969 D87 0.19965 -0.00000 0.00000 -0.00001 -0.00001 0.19964 D88 -2.94134 -0.00000 0.00000 -0.00001 -0.00001 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.923556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727205 5.241091 7.313612 2 9 0 -1.081363 8.017135 3.886895 3 9 0 3.942442 9.708331 4.066142 4 8 0 3.113870 5.632731 4.849608 5 1 0 3.282129 5.418398 3.910318 6 7 0 5.206259 7.486941 0.927402 7 7 0 4.349419 6.049174 2.434147 8 7 0 4.957290 7.084206 3.061990 9 7 0 2.067186 7.504671 8.473890 10 7 0 -0.540576 9.411108 15.373823 11 6 0 4.522833 6.339685 1.157285 12 6 0 5.457095 7.928637 2.149186 13 6 0 4.960864 7.154027 4.513248 14 6 0 3.562651 6.916481 5.053997 15 6 0 2.450272 8.030523 4.955645 16 6 0 1.092422 7.559613 4.617334 17 6 0 0.153109 8.435550 4.211293 18 6 0 0.395676 9.854129 4.353574 19 6 0 1.685387 10.264651 4.333167 20 6 0 2.693464 9.394605 4.472764 21 6 0 3.119541 7.537867 6.307039 22 6 0 2.338258 6.871696 7.369261 23 6 0 1.066919 5.465431 8.879549 24 6 0 1.346005 6.720202 9.346120 25 6 0 0.942468 7.281830 10.650003 26 6 0 0.409301 6.470509 11.659565 27 6 0 0.024135 7.012984 12.874863 28 6 0 0.174533 8.386490 13.099250 29 6 0 0.712717 9.206914 12.101780 30 6 0 1.092274 8.653149 10.889202 31 6 0 -0.220859 8.953117 14.357199 32 1 0 4.143357 5.700715 0.373297 33 1 0 5.982906 8.833420 2.414368 34 1 0 0.856108 6.508070 4.713479 35 1 0 -0.443190 10.491871 4.627524 36 1 0 3.765441 8.310123 6.711936 37 1 0 0.508856 4.673441 9.356967 38 1 0 0.301160 5.402506 11.506942 39 1 0 -0.386383 6.377577 13.651146 40 1 0 0.829855 10.270146 12.277761 41 1 0 1.509416 9.282300 10.112210 42 1 0 5.360748 8.120047 4.807266 43 1 0 5.603798 6.363904 4.908953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950594 5.303856 0.000000 4 O 2.854389 4.920587 4.232123 0.000000 5 H 3.745883 5.078784 4.343249 0.978016 0.000000 6 N 7.611264 6.969497 4.047653 4.816626 4.108398 7 N 5.598052 5.956236 4.027216 2.744897 1.927710 8 N 5.648611 6.165724 2.987351 2.949671 2.510127 9 N 2.566248 5.587173 5.272660 4.211310 5.162830 10 N 9.354083 11.583830 12.167556 11.763937 12.726616 11 C 6.850022 6.455356 4.488439 4.014749 3.157104 12 C 6.914208 6.766010 3.022615 4.249019 3.759436 13 C 4.685927 6.135615 2.785956 2.416375 2.488791 14 C 3.358817 4.913291 2.985719 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933921 16 C 3.612258 2.338420 3.611566 2.802335 3.143166 17 C 4.723000 1.343215 4.000010 4.126663 4.357128 18 C 5.640471 2.402911 3.561379 5.045278 5.310725 19 C 5.841315 3.592407 2.339892 4.874625 5.120015 20 C 5.124037 4.060786 1.350448 3.804004 4.058706 21 C 2.868270 4.871795 3.226406 2.398683 3.203569 22 C 1.742228 5.013254 4.640096 2.912947 3.868754 23 C 1.714196 6.004407 7.031338 4.523099 5.440830 24 C 2.542474 6.113697 6.599134 4.952430 5.915338 25 C 3.988977 7.097620 7.631184 6.409298 7.373585 26 C 4.704854 8.064027 8.979234 7.375098 8.331321 27 C 6.080097 9.111203 10.010574 8.709551 9.670590 28 C 6.765940 9.304901 9.876306 9.180386 10.144121 29 C 6.299484 8.492269 8.674907 8.434116 9.383751 30 C 4.982983 7.359450 7.469338 7.048863 7.997744 31 C 8.196720 10.547218 11.126962 10.608472 11.571625 32 H 7.363221 6.708865 5.453298 4.593673 3.651292 33 H 7.417439 7.262132 2.767187 4.940260 4.603741 34 H 3.020717 2.591199 4.492902 2.425333 2.778135 35 H 6.284614 2.660849 4.490306 6.026047 6.335023 36 H 3.733011 5.617669 2.997756 3.325844 4.055210 37 H 2.445793 6.605360 8.070468 5.293640 6.157272 38 H 4.432119 8.173908 9.336196 7.230797 8.160584 39 H 6.776666 9.925309 11.031997 9.501244 10.452834 40 H 7.123161 8.895811 8.799689 9.049852 9.978338 41 H 4.920463 6.860563 6.531160 6.602167 7.519024 42 H 5.269990 6.508338 2.254662 3.352163 3.524781 43 H 4.697985 6.961979 3.828266 2.595742 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173346 6.618577 6.149646 0.000000 10 N 15.666129 14.235514 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400704 12 C 1.323167 2.200120 1.340179 7.188401 14.596602 13 C 3.609618 2.432535 1.452941 4.917622 12.381936 14 C 4.478355 2.869641 2.437466 3.778631 11.382374 15 C 4.910976 3.726991 3.281247 3.577894 10.926556 16 C 5.526711 4.201877 4.193127 3.978216 11.036157 17 C 6.100666 5.144129 5.121248 4.764447 11.226530 18 C 6.362700 5.813259 5.490809 5.029006 11.068817 19 C 5.631292 5.336066 4.736715 4.990876 11.295110 20 C 4.745831 4.253240 3.528900 4.469126 11.370680 21 C 5.770397 4.327597 3.756790 2.409107 9.955504 22 C 7.078242 5.392278 5.045500 1.301669 8.877461 23 C 9.190064 7.256637 7.183273 2.307292 7.767110 24 C 9.293238 7.566119 7.257008 1.377055 6.865374 25 C 10.618426 8.979257 8.586955 2.459699 5.389593 26 C 11.799291 10.040438 9.745723 3.737191 4.831677 27 C 13.031534 11.342203 10.983331 4.876923 3.509230 28 C 13.201566 11.689189 11.194520 5.074810 2.595169 29 C 12.166222 10.800928 10.209803 4.230106 3.509801 30 C 10.840774 9.427494 8.869339 2.846610 4.832445 31 C 14.558941 13.095019 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146889 33 H 2.151106 3.228110 2.128626 7.335955 14.520227 34 H 5.849477 4.196328 4.458592 4.074385 11.136484 35 H 7.391670 6.893298 6.574820 5.479040 10.800947 36 H 6.017842 4.873644 4.030568 2.576296 9.735616 37 H 10.051813 8.035422 8.076329 3.350236 7.729770 38 H 11.846161 9.956013 9.789018 4.091130 5.632954 39 H 13.942812 12.180178 11.882104 5.839035 3.491948 40 H 12.479175 11.273894 10.588502 4.862950 3.493082 41 H 10.062339 8.801782 8.150156 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966927 12.171466 43 H 4.155960 2.792344 2.085205 5.149539 12.512085 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612658 1.517839 0.000000 15 C 4.645641 4.114313 2.695743 1.577387 0.000000 16 C 5.022737 5.027753 3.891038 2.589657 1.476471 17 C 5.728360 5.713275 4.984775 3.826578 2.448481 18 C 6.292933 5.846777 5.306316 4.376082 2.812364 19 C 5.791605 4.944948 4.520748 3.905632 2.442100 20 C 4.865339 3.896887 3.187935 2.689687 1.467322 21 C 5.470360 4.785874 2.599132 1.467167 1.586473 22 C 6.606364 6.171989 3.887747 2.619464 2.679734 23 C 8.505353 8.404690 6.089232 4.792606 4.887780 24 C 8.791704 8.375991 6.050790 4.834704 4.713027 25 C 10.189129 9.646974 7.336457 6.189840 5.937991 26 C 11.279900 10.865250 8.500221 7.333214 7.179258 27 C 12.569537 12.058010 9.711220 8.584658 8.344792 28 C 12.872748 12.166305 9.906934 8.852478 8.463097 29 C 11.938172 11.099424 8.935710 7.939738 7.447835 30 C 10.575021 9.796145 7.606980 6.570266 6.118735 31 C 14.267810 13.502752 11.269000 10.247556 9.817095 32 H 1.080241 3.137408 4.463141 4.870756 5.412251 33 H 3.151316 1.079551 2.875800 4.062010 4.425182 34 H 5.110748 5.455519 4.160093 2.758283 2.217626 35 H 7.344698 6.893887 6.352799 5.386283 3.812875 36 H 5.942257 4.881179 2.756778 2.175344 2.211878 37 H 9.280257 9.329173 7.031024 5.733450 5.866067 38 H 11.216783 10.978733 8.584429 7.387147 7.378662 39 H 13.423800 12.994118 10.615889 9.476089 9.294654 40 H 12.359272 11.379018 9.330761 8.420096 7.826561 41 H 9.895976 8.990345 6.913061 5.949654 5.389093 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904368 3.175881 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741350 4.074375 3.659005 2.644538 22 C 3.098135 4.146478 4.665072 4.599592 3.857581 23 C 4.748971 5.607965 6.340007 6.639624 6.124036 24 C 4.809401 5.543633 5.970774 6.148821 5.719937 25 C 6.040923 6.588714 6.823542 7.025067 6.759297 26 C 7.158618 7.707384 8.051495 8.348653 8.088130 27 C 8.344269 8.780534 8.990134 9.289438 9.131961 28 C 8.571414 8.888118 8.870722 9.091445 9.043095 29 C 7.672985 7.947826 7.781651 7.900395 7.884191 30 C 6.366486 6.747136 6.681469 6.777191 6.654641 31 C 9.926305 10.165979 10.063024 10.287620 10.314565 32 H 5.547573 6.175081 6.865754 6.523167 5.705493 33 H 5.512938 6.113410 6.001626 4.919237 3.920759 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395212 4.393306 3.715555 2.709083 37 H 5.579844 6.384198 7.203214 7.608182 7.135639 38 H 7.262637 7.902390 8.425945 8.776080 8.434431 39 H 9.230051 9.676628 9.957052 10.306615 10.140543 40 H 8.130072 8.300099 7.946969 7.990528 8.072026 41 H 5.773664 6.113703 5.893156 5.864581 5.763500 42 H 4.309150 5.251117 5.278714 4.281633 2.975029 43 H 4.676246 5.872687 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309444 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486315 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229638 32 H 6.295445 7.319365 9.048545 9.453893 10.879169 33 H 5.003019 6.456220 8.792545 8.603239 9.779526 34 H 2.953479 3.063033 4.299729 4.663299 5.987360 35 H 4.923409 5.325339 6.754646 6.300148 6.963812 36 H 1.085130 2.130257 4.480272 3.914133 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758851 4.154232 6.485942 6.219238 7.373017 43 H 3.082915 4.120038 6.095585 6.159886 7.451862 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720391 32 H 11.912834 13.227971 13.598339 12.712987 11.340645 33 H 11.050886 12.175504 12.169784 11.034507 9.786398 34 H 6.960542 8.219203 8.620566 7.867103 6.541918 35 H 8.145409 8.963239 8.751248 7.671488 6.704264 36 H 6.255148 7.325408 7.327907 6.258895 4.971221 37 H 2.922554 4.252530 5.282347 5.303577 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736075 9.783905 8.717534 7.449430 43 H 8.518504 9.747290 10.032384 9.151073 7.833126 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458538 4.166984 0.000000 34 H 10.006970 5.504091 6.080890 0.000000 35 H 9.853110 7.879724 6.995944 4.191209 0.000000 36 H 8.646044 6.865143 4.864163 3.963009 5.178549 37 H 6.621966 9.745318 9.770892 5.004841 7.558317 38 H 4.582937 11.781743 11.257366 6.905170 8.589650 39 H 2.675690 14.045568 13.147783 9.024561 9.917480 40 H 2.676309 13.174797 11.220724 8.448211 7.758604 41 H 4.595884 10.705691 8.914616 6.104871 5.946218 42 H 11.092771 5.195700 2.573314 4.785295 6.272444 43 H 11.397369 4.810913 3.530607 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591475 2.279707 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590733 6.321170 4.956572 4.303199 0.000000 41 H 4.194834 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824404 10.690179 8.997789 43 H 3.227704 6.971436 8.519138 10.597565 9.609818 41 42 43 41 H 0.000000 42 H 6.657778 0.000000 43 H 7.235667 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796648778 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455166911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000022 -0.000016 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2424 2269. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2042 1913. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001374 -0.000000263 -0.000000147 2 9 -0.000000218 -0.000001645 0.000000031 3 9 -0.000001242 0.000001127 0.000000063 4 8 0.000001037 0.000000669 -0.000000113 5 1 0.000001229 0.000000792 -0.000000104 6 7 -0.000000017 0.000002032 0.000000013 7 7 0.000000899 0.000001430 -0.000000111 8 7 0.000000222 0.000001790 0.000000051 9 7 -0.000000003 -0.000000122 -0.000000050 10 7 -0.000000980 -0.000001955 0.000000194 11 6 0.000000669 0.000001600 -0.000000100 12 6 -0.000000172 0.000002106 -0.000000026 13 6 0.000000269 0.000001697 -0.000000045 14 6 0.000000329 0.000000842 -0.000000023 15 6 -0.000000304 0.000000263 -0.000000001 16 6 0.000000047 -0.000000532 0.000000049 17 6 -0.000000587 -0.000001013 0.000000054 18 6 -0.000001244 -0.000000862 0.000000125 19 6 -0.000001538 -0.000000095 0.000000061 20 6 -0.000000928 0.000000476 0.000000204 21 6 0.000000094 0.000000522 -0.000000001 22 6 0.000000397 0.000000091 -0.000000023 23 6 0.000001127 -0.000000692 -0.000000136 24 6 0.000000562 -0.000000604 -0.000000040 25 6 0.000000183 -0.000000910 -0.000000016 26 6 0.000000625 -0.000001210 -0.000000010 27 6 0.000000369 -0.000001367 0.000000004 28 6 -0.000000427 -0.000001418 0.000000123 29 6 -0.000000960 -0.000001168 0.000000199 30 6 -0.000000597 -0.000000745 0.000000100 31 6 -0.000000677 -0.000001804 -0.000000234 32 1 0.000001021 0.000001450 -0.000000112 33 1 -0.000000717 0.000002377 0.000000047 34 1 0.000000599 -0.000000624 -0.000000054 35 1 -0.000001652 -0.000001329 0.000000154 36 1 -0.000000391 0.000000920 0.000000028 37 1 0.000001647 -0.000001057 -0.000000142 38 1 0.000001259 -0.000001297 -0.000000099 39 1 0.000000732 -0.000001779 -0.000000059 40 1 -0.000001475 -0.000001048 0.000000136 41 1 -0.000000936 -0.000000533 0.000000078 42 1 -0.000000292 0.000001866 0.000000010 43 1 0.000000667 0.000002024 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000034 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 124 175 DE= -1.96D-11 DEPred=-1.92D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00393 0.00684 0.00851 0.01112 0.01137 Eigenvalues --- 0.01299 0.01555 0.01622 0.01695 0.01824 Eigenvalues --- 0.01883 0.01956 0.02049 0.02075 0.02104 Eigenvalues --- 0.02134 0.02156 0.02168 0.02201 0.02213 Eigenvalues --- 0.02226 0.02246 0.02275 0.02356 0.02452 Eigenvalues --- 0.02514 0.02587 0.02621 0.02697 0.02839 Eigenvalues --- 0.03549 0.04299 0.05127 0.05341 0.05773 Eigenvalues --- 0.05877 0.06293 0.06383 0.07203 0.07727 Eigenvalues --- 0.08069 0.08448 0.09141 0.10253 0.12617 Eigenvalues --- 0.13315 0.14862 0.15741 0.15874 0.15970 Eigenvalues --- 0.16000 0.16006 0.16016 0.16051 0.16097 Eigenvalues --- 0.16727 0.17849 0.18401 0.20000 0.21324 Eigenvalues --- 0.21978 0.22535 0.22872 0.23109 0.23900 Eigenvalues --- 0.24252 0.24359 0.24575 0.24986 0.25018 Eigenvalues --- 0.25419 0.25627 0.26021 0.27189 0.27878 Eigenvalues --- 0.29014 0.29992 0.30851 0.31235 0.32452 Eigenvalues --- 0.32873 0.33284 0.34418 0.34823 0.35024 Eigenvalues --- 0.35079 0.35238 0.35289 0.35371 0.35425 Eigenvalues --- 0.35467 0.35508 0.35629 0.35792 0.35907 Eigenvalues --- 0.35990 0.36075 0.36715 0.40668 0.41677 Eigenvalues --- 0.42557 0.42616 0.43325 0.45865 0.46600 Eigenvalues --- 0.46728 0.47850 0.48463 0.48624 0.49970 Eigenvalues --- 0.50657 0.51306 0.51971 0.52548 0.53837 Eigenvalues --- 0.54878 0.56942 0.57736 0.58300 0.61347 Eigenvalues --- 0.64809 0.67491 1.28584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.33531033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.92602327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 -0.00000 0.00000 0.00000 0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 0.00000 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A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 A46 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 0.00000 0.00000 0.00000 0.00000 1.92618 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 0.00000 0.00000 -0.00000 -0.00000 1.93173 A53 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A54 2.24908 -0.00000 0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 -0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 -0.00000 0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 0.00000 0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 0.00000 0.00000 -0.00000 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1.21466 D23 2.27154 -0.00000 0.00000 -0.00000 -0.00000 2.27153 D24 0.11743 -0.00000 0.00000 -0.00000 -0.00000 0.11742 D25 -1.95547 -0.00000 0.00000 -0.00000 -0.00000 -1.95547 D26 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D27 -3.13013 0.00000 0.00000 0.00000 0.00000 -3.13013 D28 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D29 -3.13479 -0.00000 0.00000 -0.00000 -0.00000 -3.13479 D30 1.17766 0.00000 0.00000 0.00000 0.00000 1.17766 D31 -1.30761 0.00000 0.00000 0.00000 0.00000 -1.30761 D32 -2.61339 0.00000 0.00000 0.00000 0.00000 -2.61339 D33 -2.99416 -0.00000 0.00000 0.00000 0.00000 -2.99416 D34 0.80376 0.00000 0.00000 0.00000 0.00000 0.80376 D35 -0.50203 -0.00000 0.00000 0.00000 0.00000 -0.50202 D36 -0.89699 0.00000 0.00000 0.00000 0.00000 -0.89699 D37 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 D38 1.59515 0.00000 0.00000 0.00000 0.00000 1.59515 D39 -0.03266 0.00000 0.00000 0.00000 0.00000 -0.03266 D40 -2.58362 0.00000 0.00000 0.00000 0.00000 -2.58361 D41 2.44270 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-0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.734760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727206 5.241092 7.313612 2 9 0 -1.081361 8.017137 3.886894 3 9 0 3.942445 9.708330 4.066142 4 8 0 3.113869 5.632731 4.849609 5 1 0 3.282130 5.418398 3.910319 6 7 0 5.206254 7.486942 0.927402 7 7 0 4.349420 6.049172 2.434148 8 7 0 4.957290 7.084205 3.061991 9 7 0 2.067185 7.504673 8.473890 10 7 0 -0.540575 9.411104 15.373824 11 6 0 4.522830 6.339684 1.157285 12 6 0 5.457091 7.928637 2.149186 13 6 0 4.960865 7.154025 4.513248 14 6 0 3.562652 6.916481 5.053998 15 6 0 2.450273 8.030525 4.955646 16 6 0 1.092423 7.559615 4.617336 17 6 0 0.153111 8.435552 4.211293 18 6 0 0.395679 9.854131 4.353571 19 6 0 1.685390 10.264652 4.333164 20 6 0 2.693466 9.394605 4.472764 21 6 0 3.119542 7.537868 6.307039 22 6 0 2.338259 6.871697 7.369262 23 6 0 1.066918 5.465432 8.879548 24 6 0 1.346005 6.720203 9.346120 25 6 0 0.942467 7.281830 10.650003 26 6 0 0.409304 6.470508 11.659566 27 6 0 0.024138 7.012983 12.874864 28 6 0 0.174532 8.386489 13.099250 29 6 0 0.712712 9.206914 12.101779 30 6 0 1.092268 8.653150 10.889201 31 6 0 -0.220860 8.953115 14.357200 32 1 0 4.143354 5.700714 0.373297 33 1 0 5.982902 8.833420 2.414368 34 1 0 0.856109 6.508071 4.713483 35 1 0 -0.443187 10.491874 4.627518 36 1 0 3.765443 8.310122 6.711937 37 1 0 0.508855 4.673442 9.356966 38 1 0 0.301167 5.402505 11.506944 39 1 0 -0.386375 6.377574 13.651149 40 1 0 0.829847 10.270147 12.277760 41 1 0 1.509408 9.282302 10.112208 42 1 0 5.360751 8.120044 4.807267 43 1 0 5.603797 6.363901 4.908952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854387 4.920585 4.232122 0.000000 5 H 3.745881 5.078783 4.343249 0.978016 0.000000 6 N 7.611261 6.969491 4.047650 4.816625 4.108396 7 N 5.598050 5.956235 4.027216 2.744897 1.927710 8 N 5.648609 6.165722 2.987350 2.949670 2.510127 9 N 2.566248 5.587172 5.272660 4.211309 5.162830 10 N 9.354083 11.583832 12.167559 11.763936 12.726615 11 C 6.850020 6.455351 4.488437 4.014748 3.157103 12 C 6.914205 6.766004 3.022611 4.249018 3.759434 13 C 4.685925 6.135615 2.785956 2.416375 2.488790 14 C 3.358816 4.913290 2.985719 1.375207 1.905504 15 C 3.723408 3.689830 2.415124 2.490184 2.933922 16 C 3.612257 2.338420 3.611566 2.802333 3.143166 17 C 4.723001 1.343215 4.000010 4.126662 4.357127 18 C 5.640473 2.402911 3.561379 5.045277 5.310724 19 C 5.841316 3.592407 2.339892 4.874624 5.120015 20 C 5.124037 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871795 3.226406 2.398683 3.203569 22 C 1.742228 5.013254 4.640096 2.912947 3.868754 23 C 1.714196 6.004406 7.031338 4.523097 5.440829 24 C 2.542474 6.113696 6.599134 4.952429 5.915337 25 C 3.988977 7.097619 7.631186 6.409297 7.373584 26 C 4.704854 8.064029 8.979234 7.375097 8.331320 27 C 6.080096 9.111205 10.010575 8.709550 9.670589 28 C 6.765939 9.304901 9.876308 9.180385 10.144121 29 C 6.299484 8.492267 8.674910 8.434116 9.383751 30 C 4.982984 7.359448 7.469340 7.048863 7.997744 31 C 8.196720 10.547219 11.126964 10.608471 11.571624 32 H 7.363218 6.708861 5.453297 4.593672 3.651291 33 H 7.417436 7.262125 2.767181 4.940259 4.603740 34 H 3.020715 2.591199 4.492902 2.425331 2.778135 35 H 6.284618 2.660848 4.490306 6.026046 6.335022 36 H 3.733011 5.617670 2.997757 3.325844 4.055210 37 H 2.445793 6.605359 8.070468 5.293638 6.157271 38 H 4.432119 8.173912 9.336196 7.230796 8.160582 39 H 6.776666 9.925313 11.031998 9.501243 10.452833 40 H 7.123161 8.895808 8.799692 9.049852 9.978338 41 H 4.920464 6.860558 6.531162 6.602167 7.519024 42 H 5.269988 6.508339 2.254664 3.352163 3.524780 43 H 4.697983 6.961977 3.828267 2.595742 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173344 6.618577 6.149646 0.000000 10 N 15.666128 14.235515 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400704 12 C 1.323167 2.200120 1.340179 7.188399 14.596601 13 C 3.609618 2.432535 1.452941 4.917623 12.381937 14 C 4.478353 2.869642 2.437466 3.778631 11.382374 15 C 4.910973 3.726992 3.281247 3.577893 10.926556 16 C 5.526707 4.201877 4.193126 3.978214 11.036156 17 C 6.100660 5.144129 5.121247 4.764446 11.226532 18 C 6.362692 5.813257 5.490807 5.029007 11.068822 19 C 5.631285 5.336065 4.736713 4.990878 11.295116 20 C 4.745827 4.253241 3.528899 4.469125 11.370682 21 C 5.770395 4.327598 3.756789 2.409107 9.955504 22 C 7.078240 5.392278 5.045499 1.301669 8.877460 23 C 9.190062 7.256636 7.183272 2.307292 7.767109 24 C 9.293235 7.566118 7.257008 1.377055 6.865374 25 C 10.618424 8.979257 8.586955 2.459699 5.389593 26 C 11.799288 10.040437 9.745722 3.737191 4.831676 27 C 13.031532 11.342203 10.983331 4.876923 3.509229 28 C 13.201564 11.689189 11.194521 5.074810 2.595169 29 C 12.166221 10.800930 10.209805 4.230107 3.509801 30 C 10.840773 9.427495 8.869340 2.846610 4.832445 31 C 14.558939 13.095019 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146888 33 H 2.151106 3.228110 2.128626 7.335954 14.520227 34 H 5.849475 4.196329 4.458592 4.074381 11.136481 35 H 7.391661 6.893297 6.574818 5.479043 10.800956 36 H 6.017841 4.873644 4.030568 2.576297 9.735617 37 H 10.051810 8.035421 8.076328 3.350236 7.729769 38 H 11.846158 9.956011 9.789016 4.091130 5.632954 39 H 13.942809 12.180177 11.882102 5.839034 3.491947 40 H 12.479175 11.273896 10.588504 4.862950 3.493082 41 H 10.062338 8.801784 8.150159 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966929 12.171467 43 H 4.155960 2.792343 2.085205 5.149540 12.512086 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612657 1.517840 0.000000 15 C 4.645640 4.114311 2.695744 1.577388 0.000000 16 C 5.022735 5.027750 3.891038 2.589657 1.476471 17 C 5.728356 5.713270 4.984775 3.826577 2.448482 18 C 6.292929 5.846771 5.306316 4.376083 2.812364 19 C 5.791601 4.944942 4.520748 3.905632 2.442101 20 C 4.865338 3.896883 3.187935 2.689687 1.467322 21 C 5.470359 4.785873 2.599132 1.467167 1.586473 22 C 6.606363 6.171987 3.887747 2.619463 2.679733 23 C 8.505350 8.404687 6.089232 4.792605 4.887779 24 C 8.791702 8.375989 6.050790 4.834704 4.713026 25 C 10.189128 9.646972 7.336458 6.189840 5.937990 26 C 11.279898 10.865248 8.500221 7.333213 7.179258 27 C 12.569535 12.058009 9.711220 8.584658 8.344792 28 C 12.872747 12.166304 9.906935 8.852478 8.463096 29 C 11.938172 11.099425 8.935712 7.939739 7.447834 30 C 10.575020 9.796145 7.606982 6.570267 6.118735 31 C 14.267809 13.502751 11.269001 10.247556 9.817095 32 H 1.080241 3.137408 4.463141 4.870756 5.412250 33 H 3.151316 1.079551 2.875800 4.062009 4.425178 34 H 5.110747 5.455517 4.160092 2.758282 2.217626 35 H 7.344693 6.893881 6.352799 5.386284 3.812875 36 H 5.942257 4.881178 2.756778 2.175344 2.211878 37 H 9.280254 9.329171 7.031023 5.733449 5.866066 38 H 11.216781 10.978730 8.584427 7.387145 7.378662 39 H 13.423798 12.994116 10.615888 9.476088 9.294654 40 H 12.359273 11.379019 9.330765 8.420097 7.826561 41 H 9.895977 8.990346 6.913065 5.949656 5.389092 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074377 3.659007 2.644538 22 C 3.098134 4.146478 4.665074 4.599595 3.857582 23 C 4.748969 5.607964 6.340008 6.639626 6.124035 24 C 4.809399 5.543633 5.970776 6.148823 5.719937 25 C 6.040921 6.588714 6.823545 7.025071 6.759297 26 C 7.158618 7.707386 8.051499 8.348658 8.088131 27 C 8.344269 8.780536 8.990139 9.289443 9.131962 28 C 8.571413 8.888119 8.870726 9.091449 9.043096 29 C 7.672983 7.947825 7.781653 7.900398 7.884192 30 C 6.366483 6.747134 6.681470 6.777193 6.654642 31 C 9.926304 10.165981 10.063028 10.287624 10.314567 32 H 5.547571 6.175077 6.865749 6.523163 5.705491 33 H 5.512933 6.113404 6.001618 4.919229 3.920754 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395213 4.393309 3.715558 2.709084 37 H 5.579843 6.384198 7.203215 7.608183 7.135639 38 H 7.262638 7.902393 8.425951 8.776085 8.434432 39 H 9.230051 9.676632 9.957058 10.306621 10.140545 40 H 8.130070 8.300097 7.946971 7.990532 8.072027 41 H 5.773660 6.113700 5.893155 5.864583 5.763500 42 H 4.309150 5.251118 5.278716 4.281635 2.975030 43 H 4.676245 5.872687 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295444 7.319363 9.048542 9.453891 10.879167 33 H 5.003017 6.456218 8.792542 8.603237 9.779525 34 H 2.953478 3.063030 4.299726 4.663296 5.987356 35 H 4.923412 5.325343 6.754650 6.300151 6.963817 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737433 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373018 43 H 3.082915 4.120038 6.095584 6.159887 7.451863 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912832 13.227969 13.598338 12.712986 11.340645 33 H 11.050884 12.175502 12.169783 11.034507 9.786398 34 H 6.960540 8.219201 8.620562 7.867098 6.541913 35 H 8.145417 8.963247 8.751255 7.671493 6.704267 36 H 6.255148 7.325409 7.327908 6.258898 4.971224 37 H 2.922554 4.252530 5.282346 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736075 9.783907 8.717537 7.449434 43 H 8.518503 9.747290 10.032385 9.151076 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005799 0.000000 33 H 13.458537 4.166984 0.000000 34 H 10.006967 5.504090 6.080887 0.000000 35 H 9.853117 7.879718 6.995936 4.191210 0.000000 36 H 8.646045 6.865142 4.864161 3.963008 5.178552 37 H 6.621965 9.745315 9.770890 5.004837 7.558321 38 H 4.582937 11.781740 11.257363 6.905168 8.589659 39 H 2.675690 14.045566 13.147780 9.024560 9.917490 40 H 2.676309 13.174797 11.220725 8.448207 7.758607 41 H 4.595884 10.705691 8.914616 6.104866 5.946218 42 H 11.092773 5.195700 2.573314 4.785295 6.272446 43 H 11.397370 4.810912 3.530609 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279708 0.000000 39 H 8.314145 4.705902 2.453791 0.000000 40 H 6.590737 6.321170 4.956572 4.303199 0.000000 41 H 4.194839 4.776305 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824402 10.690178 8.997794 43 H 3.227705 6.971435 8.519135 10.597564 9.609823 41 42 43 41 H 0.000000 42 H 6.657784 0.000000 43 H 7.235673 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798475052 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456993133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000002 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3065 2921. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001295 -0.000000271 -0.000000120 2 9 -0.000000246 -0.000001650 0.000000035 3 9 -0.000001272 0.000001131 0.000000189 4 8 0.000001118 0.000000616 -0.000000091 5 1 0.000001198 0.000000774 -0.000000126 6 7 0.000000064 0.000001977 -0.000000046 7 7 0.000000798 0.000001537 -0.000000093 8 7 0.000000273 0.000001717 -0.000000060 9 7 0.000000097 -0.000000180 0.000000025 10 7 -0.000001015 -0.000001923 0.000000099 11 6 0.000000683 0.000001586 -0.000000057 12 6 -0.000000220 0.000002110 0.000000064 13 6 0.000000209 0.000001692 -0.000000064 14 6 0.000000369 0.000000918 -0.000000070 15 6 -0.000000245 0.000000303 0.000000027 16 6 -0.000000004 -0.000000488 -0.000000007 17 6 -0.000000521 -0.000001064 0.000000034 18 6 -0.000001284 -0.000000791 0.000000136 19 6 -0.000001397 -0.000000222 0.000000236 20 6 -0.000001004 0.000000498 -0.000000103 21 6 0.000000023 0.000000542 0.000000046 22 6 0.000000361 0.000000109 -0.000000060 23 6 0.000001234 -0.000000710 -0.000000069 24 6 0.000000454 -0.000000564 -0.000000054 25 6 0.000000195 -0.000000882 -0.000000038 26 6 0.000000643 -0.000001238 -0.000000061 27 6 0.000000328 -0.000001458 -0.000000022 28 6 -0.000000427 -0.000001412 0.000000060 29 6 -0.000000878 -0.000001119 0.000000143 30 6 -0.000000563 -0.000000812 0.000000064 31 6 -0.000000686 -0.000001767 0.000000072 32 1 0.000001033 0.000001443 -0.000000117 33 1 -0.000000697 0.000002383 0.000000046 34 1 0.000000594 -0.000000612 -0.000000063 35 1 -0.000001659 -0.000001324 0.000000187 36 1 -0.000000399 0.000000903 0.000000016 37 1 0.000001643 -0.000001063 -0.000000138 38 1 0.000001222 -0.000001289 -0.000000122 39 1 0.000000680 -0.000001783 -0.000000064 40 1 -0.000001459 -0.000001030 0.000000142 41 1 -0.000000911 -0.000000536 0.000000089 42 1 -0.000000308 0.000001912 0.000000015 43 1 0.000000682 0.000002033 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000035 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 124 176 DE= 3.05D-11 DEPred=-1.73D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00392 0.00680 0.00846 0.01113 0.01118 Eigenvalues --- 0.01299 0.01556 0.01628 0.01697 0.01824 Eigenvalues --- 0.01882 0.01956 0.02049 0.02075 0.02104 Eigenvalues --- 0.02134 0.02156 0.02168 0.02201 0.02213 Eigenvalues --- 0.02229 0.02245 0.02275 0.02348 0.02452 Eigenvalues --- 0.02518 0.02591 0.02621 0.02697 0.02859 Eigenvalues --- 0.03562 0.04314 0.05131 0.05338 0.05775 Eigenvalues --- 0.05926 0.06266 0.06472 0.07224 0.07735 Eigenvalues --- 0.08021 0.08442 0.09142 0.10252 0.12606 Eigenvalues --- 0.13315 0.14861 0.15739 0.15874 0.15970 Eigenvalues --- 0.16000 0.16006 0.16016 0.16051 0.16097 Eigenvalues --- 0.16715 0.17854 0.18395 0.19986 0.21312 Eigenvalues --- 0.21978 0.22535 0.22871 0.23110 0.23900 Eigenvalues --- 0.24249 0.24362 0.24575 0.24987 0.25018 Eigenvalues --- 0.25442 0.25636 0.26025 0.27201 0.27884 Eigenvalues --- 0.29030 0.29993 0.30846 0.31261 0.32446 Eigenvalues --- 0.32866 0.33271 0.34419 0.34821 0.35022 Eigenvalues --- 0.35078 0.35238 0.35292 0.35372 0.35425 Eigenvalues --- 0.35469 0.35508 0.35630 0.35792 0.35907 Eigenvalues --- 0.35991 0.36075 0.36698 0.40672 0.41693 Eigenvalues --- 0.42560 0.42619 0.43358 0.45867 0.46600 Eigenvalues --- 0.46725 0.47847 0.48454 0.48620 0.49970 Eigenvalues --- 0.50649 0.51318 0.51982 0.52548 0.53854 Eigenvalues --- 0.54881 0.56947 0.57739 0.58260 0.61347 Eigenvalues --- 0.64804 0.67511 1.28587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.23652962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.92400921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79013 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 -0.00000 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1.28509 D78 -1.87336 -0.00000 0.00000 -0.00000 -0.00000 -1.87336 D79 -2.66927 -0.00000 0.00000 -0.00000 -0.00000 -2.66927 D80 0.45547 -0.00000 0.00000 -0.00000 -0.00000 0.45546 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 -0.00001 -0.00001 -2.95251 D86 0.18969 -0.00000 0.00000 -0.00001 -0.00001 0.18969 D87 0.19964 -0.00000 0.00000 -0.00001 -0.00001 0.19963 D88 -2.94135 -0.00000 0.00000 -0.00001 -0.00001 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.579314D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727203 5.241092 7.313611 2 9 0 -1.081365 8.017132 3.886893 3 9 0 3.942439 9.708331 4.066139 4 8 0 3.113870 5.632731 4.849608 5 1 0 3.282131 5.418398 3.910318 6 7 0 5.206264 7.486941 0.927403 7 7 0 4.349421 6.049175 2.434148 8 7 0 4.957291 7.084207 3.061991 9 7 0 2.067184 7.504672 8.473889 10 7 0 -0.540572 9.411107 15.373824 11 6 0 4.522836 6.339685 1.157286 12 6 0 5.457098 7.928638 2.149188 13 6 0 4.960863 7.154029 4.513249 14 6 0 3.562650 6.916482 5.053997 15 6 0 2.450270 8.030523 4.955643 16 6 0 1.092421 7.559612 4.617332 17 6 0 0.153107 8.435548 4.211292 18 6 0 0.395673 9.854127 4.353574 19 6 0 1.685383 10.264650 4.333166 20 6 0 2.693461 9.394604 4.472762 21 6 0 3.119539 7.537868 6.307038 22 6 0 2.338256 6.871697 7.369260 23 6 0 1.066917 5.465432 8.879548 24 6 0 1.346004 6.720202 9.346120 25 6 0 0.942468 7.281830 10.650003 26 6 0 0.409297 6.470510 11.659563 27 6 0 0.024132 7.012985 12.874862 28 6 0 0.174536 8.386490 13.099251 29 6 0 0.712723 9.206913 12.101782 30 6 0 1.092278 8.653148 10.889204 31 6 0 -0.220856 8.953117 14.357201 32 1 0 4.143362 5.700714 0.373297 33 1 0 5.982909 8.833420 2.414370 34 1 0 0.856108 6.508068 4.713476 35 1 0 -0.443193 10.491868 4.627524 36 1 0 3.765437 8.310124 6.711935 37 1 0 0.508855 4.673441 9.356967 38 1 0 0.301153 5.402508 11.506939 39 1 0 -0.386387 6.377578 13.651145 40 1 0 0.829865 10.270145 12.277766 41 1 0 1.509423 9.282299 10.112213 42 1 0 5.360747 8.120049 4.807268 43 1 0 5.603797 6.363906 4.908955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228465 0.000000 3 F 5.950594 5.303855 0.000000 4 O 2.854389 4.920588 4.232123 0.000000 5 H 3.745883 5.078785 4.343249 0.978016 0.000000 6 N 7.611265 6.969501 4.047653 4.816627 4.108398 7 N 5.598052 5.956237 4.027214 2.744897 1.927710 8 N 5.648611 6.165726 2.987350 2.949671 2.510128 9 N 2.566248 5.587174 5.272661 4.211310 5.162830 10 N 9.354083 11.583834 12.167558 11.763936 12.726616 11 C 6.850023 6.455358 4.488437 4.014750 3.157104 12 C 6.914208 6.766013 3.022615 4.249020 3.759436 13 C 4.685927 6.135616 2.785957 2.416375 2.488791 14 C 3.358817 4.913291 2.985719 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933921 16 C 3.612257 2.338420 3.611566 2.802335 3.143166 17 C 4.722998 1.343215 4.000010 4.126664 4.357129 18 C 5.640468 2.402911 3.561379 5.045278 5.310726 19 C 5.841313 3.592407 2.339892 4.874624 5.120016 20 C 5.124036 4.060786 1.350448 3.804004 4.058705 21 C 2.868270 4.871795 3.226406 2.398683 3.203569 22 C 1.742228 5.013253 4.640097 2.912947 3.868754 23 C 1.714196 6.004407 7.031339 4.523099 5.440830 24 C 2.542474 6.113698 6.599135 4.952430 5.915338 25 C 3.988977 7.097622 7.631186 6.409298 7.373585 26 C 4.704854 8.064027 8.979235 7.375099 8.331321 27 C 6.080097 9.111204 10.010575 8.709552 9.670590 28 C 6.765940 9.304905 9.876308 9.180386 10.144122 29 C 6.299484 8.492275 8.674909 8.434116 9.383751 30 C 4.982984 7.359456 7.469340 7.048863 7.997744 31 C 8.196720 10.547222 11.126963 10.608472 11.571625 32 H 7.363221 6.708868 5.453297 4.593673 3.651293 33 H 7.417440 7.262136 2.767189 4.940261 4.603742 34 H 3.020717 2.591200 4.492902 2.425332 2.778134 35 H 6.284611 2.660849 4.490306 6.026047 6.335023 36 H 3.733012 5.617668 2.997757 3.325844 4.055210 37 H 2.445793 6.605360 8.070469 5.293640 6.157272 38 H 4.432119 8.173905 9.336197 7.230798 8.160584 39 H 6.776666 9.925308 11.031998 9.501244 10.452835 40 H 7.123161 8.895820 8.799691 9.049851 9.978338 41 H 4.920463 6.860571 6.531161 6.602167 7.519024 42 H 5.269990 6.508339 2.254664 3.352163 3.524781 43 H 4.697985 6.961979 3.828267 2.595742 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173346 6.618577 6.149646 0.000000 10 N 15.666130 14.235514 13.682916 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400705 12 C 1.323168 2.200120 1.340179 7.188401 14.596601 13 C 3.609618 2.432535 1.452941 4.917621 12.381934 14 C 4.478355 2.869641 2.437466 3.778631 11.382373 15 C 4.910977 3.726990 3.281247 3.577895 10.926557 16 C 5.526713 4.201876 4.193127 3.978217 11.036160 17 C 6.100670 5.144130 5.121250 4.764447 11.226533 18 C 6.362704 5.813259 5.490811 5.029005 11.068818 19 C 5.631296 5.336066 4.736716 4.990875 11.295111 20 C 4.745832 4.253240 3.528900 4.469126 11.370682 21 C 5.770397 4.327597 3.756790 2.409107 9.955503 22 C 7.078242 5.392278 5.045500 1.301669 8.877460 23 C 9.190065 7.256637 7.183273 2.307291 7.767110 24 C 9.293239 7.566119 7.257008 1.377055 6.865374 25 C 10.618427 8.979257 8.586954 2.459699 5.389593 26 C 11.799292 10.040438 9.745723 3.737191 4.831677 27 C 13.031535 11.342203 10.983331 4.876923 3.509229 28 C 13.201566 11.689189 11.194519 5.074809 2.595169 29 C 12.166222 10.800928 10.209802 4.230106 3.509801 30 C 10.840774 9.427493 8.869338 2.846609 4.832445 31 C 14.558941 13.095018 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146890 33 H 2.151106 3.228110 2.128626 7.335956 14.520227 34 H 5.849478 4.196327 4.458592 4.074387 11.136488 35 H 7.391674 6.893299 6.574821 5.479038 10.800948 36 H 6.017842 4.873643 4.030568 2.576296 9.735615 37 H 10.051814 8.035423 8.076329 3.350236 7.729770 38 H 11.846162 9.956013 9.789018 4.091131 5.632954 39 H 13.942813 12.180179 11.882104 5.839035 3.491948 40 H 12.479175 11.273894 10.588500 4.862949 3.493082 41 H 10.062339 8.801782 8.150155 2.480959 5.648329 42 H 3.934214 3.308020 2.069235 4.966927 12.171463 43 H 4.155959 2.792344 2.085205 5.149537 12.512082 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054505 3.612659 1.517839 0.000000 15 C 4.645641 4.114314 2.695743 1.577387 0.000000 16 C 5.022738 5.027755 3.891038 2.589657 1.476471 17 C 5.728362 5.713278 4.984776 3.826578 2.448482 18 C 6.292936 5.846781 5.306316 4.376082 2.812364 19 C 5.791607 4.944951 4.520748 3.905631 2.442100 20 C 4.865340 3.896888 3.187935 2.689686 1.467322 21 C 5.470360 4.785875 2.599132 1.467168 1.586473 22 C 6.606365 6.171989 3.887747 2.619464 2.679734 23 C 8.505353 8.404690 6.089232 4.792606 4.887780 24 C 8.791704 8.375991 6.050789 4.834704 4.713028 25 C 10.189130 9.646974 7.336456 6.189840 5.937992 26 C 11.279901 10.865250 8.500221 7.333215 7.179259 27 C 12.569538 12.058011 9.711219 8.584658 8.344793 28 C 12.872749 12.166304 9.906933 8.852477 8.463098 29 C 11.938173 11.099424 8.935707 7.939738 7.447837 30 C 10.575021 9.796144 7.606978 6.570265 6.118738 31 C 14.267810 13.502751 11.268998 10.247556 9.817096 32 H 1.080241 3.137408 4.463142 4.870756 5.412251 33 H 3.151316 1.079551 2.875800 4.062011 4.425184 34 H 5.110748 5.455520 4.160093 2.758283 2.217626 35 H 7.344701 6.893891 6.352799 5.386283 3.812874 36 H 5.942257 4.881179 2.756777 2.175344 2.211878 37 H 9.280258 9.329174 7.031024 5.733450 5.866067 38 H 11.216784 10.978734 8.584430 7.387148 7.378662 39 H 13.423801 12.994118 10.615889 9.476089 9.294655 40 H 12.359273 11.379017 9.330758 8.420095 7.826564 41 H 9.895977 8.990345 6.913058 5.949654 5.389095 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904368 3.175881 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741350 4.074374 3.659004 2.644538 22 C 3.098135 4.146477 4.665070 4.599591 3.857581 23 C 4.748971 5.607964 6.340005 6.639622 6.124036 24 C 4.809402 5.543633 5.970773 6.148820 5.719938 25 C 6.040925 6.588715 6.823542 7.025067 6.759298 26 C 7.158619 7.707383 8.051493 8.348652 8.088130 27 C 8.344270 8.780534 8.990133 9.289438 9.131962 28 C 8.571417 8.888120 8.870723 9.091446 9.043097 29 C 7.672990 7.947831 7.781654 7.900397 7.884194 30 C 6.366490 6.747140 6.681472 6.777193 6.654643 31 C 9.926308 10.165982 10.063025 10.287621 10.314567 32 H 5.547574 6.175083 6.865757 6.523169 5.705492 33 H 5.512940 6.113414 6.001630 4.919241 3.920762 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395211 4.393305 3.715554 2.709083 37 H 5.579845 6.384198 7.203212 7.608181 7.135639 38 H 7.262637 7.902387 8.425941 8.776078 8.434431 39 H 9.230051 9.676627 9.957050 10.306614 10.140544 40 H 8.130078 8.300105 7.946975 7.990532 8.072029 41 H 5.773669 6.113710 5.893161 5.864585 5.763503 42 H 4.309150 5.251118 5.278715 4.281633 2.975029 43 H 4.676246 5.872688 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093783 4.721074 3.028387 2.508344 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492883 5.521988 4.950447 3.765428 2.422063 30 C 5.133213 4.137153 3.768407 2.486315 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295445 7.319365 9.048546 9.453894 10.879170 33 H 5.003020 6.456221 8.792545 8.603240 9.779527 34 H 2.953480 3.063034 4.299731 4.663302 5.987363 35 H 4.923407 5.325337 6.754643 6.300145 6.963810 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840320 2.737433 2.738097 2.162748 39 H 8.220322 6.865123 5.070723 4.653151 3.404464 40 H 6.953958 6.157769 5.889766 4.632822 3.404749 41 H 4.484960 3.744563 4.035313 2.679169 2.147681 42 H 2.758851 4.154231 6.485942 6.219237 7.373016 43 H 3.082915 4.120038 6.095584 6.159885 7.451860 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912835 13.227972 13.598341 12.712988 11.340647 33 H 11.050887 12.175504 12.169783 11.034506 9.786398 34 H 6.960544 8.219206 8.620570 7.867108 6.541923 35 H 8.145406 8.963236 8.751249 7.671492 6.704267 36 H 6.255148 7.325408 7.327906 6.258893 4.971219 37 H 2.922553 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736074 9.783903 8.717531 7.449427 43 H 8.518504 9.747289 10.032381 9.151069 7.833123 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458537 4.166984 0.000000 34 H 10.006974 5.504090 6.080892 0.000000 35 H 9.853111 7.879727 6.995949 4.191210 0.000000 36 H 8.646043 6.865143 4.864164 3.963010 5.178547 37 H 6.621966 9.745319 9.770893 5.004842 7.558315 38 H 4.582937 11.781744 11.257368 6.905170 8.589645 39 H 2.675690 14.045569 13.147783 9.024563 9.917476 40 H 2.676309 13.174799 11.220723 8.448218 7.758610 41 H 4.595884 10.705693 8.914615 6.104878 5.946224 42 H 11.092768 5.195700 2.573314 4.785295 6.272444 43 H 11.397365 4.810913 3.530606 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591477 2.279706 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590731 6.321171 4.956572 4.303199 0.000000 41 H 4.194831 4.776307 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824405 10.690179 8.997786 43 H 3.227704 6.971436 8.519138 10.597565 9.609813 41 42 43 41 H 0.000000 42 H 6.657775 0.000000 43 H 7.235662 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796138970 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454657119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000003 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 305. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2669 604. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1959. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1949 1824. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001397 -0.000000293 -0.000000123 2 9 -0.000000236 -0.000001647 0.000000051 3 9 -0.000001253 0.000001103 0.000000051 4 8 0.000001049 0.000000690 -0.000000122 5 1 0.000001211 0.000000788 -0.000000097 6 7 -0.000000100 0.000002140 -0.000000058 7 7 0.000000992 0.000001413 -0.000000088 8 7 0.000000248 0.000001766 -0.000000030 9 7 0.000000015 -0.000000116 -0.000000034 10 7 -0.000000956 -0.000001984 0.000000155 11 6 0.000000660 0.000001589 -0.000000045 12 6 -0.000000166 0.000002039 0.000000011 13 6 0.000000248 0.000001733 -0.000000038 14 6 0.000000334 0.000000772 -0.000000002 15 6 -0.000000252 0.000000319 -0.000000016 16 6 0.000000053 -0.000000513 0.000000081 17 6 -0.000000566 -0.000001013 0.000000046 18 6 -0.000001203 -0.000000832 0.000000076 19 6 -0.000001617 -0.000000059 0.000000024 20 6 -0.000000896 0.000000403 0.000000281 21 6 0.000000071 0.000000557 -0.000000057 22 6 0.000000411 0.000000080 0.000000017 23 6 0.000001128 -0.000000708 -0.000000136 24 6 0.000000552 -0.000000581 -0.000000050 25 6 0.000000193 -0.000000898 -0.000000023 26 6 0.000000673 -0.000001257 -0.000000022 27 6 0.000000400 -0.000001470 0.000000028 28 6 -0.000000427 -0.000001428 0.000000084 29 6 -0.000000968 -0.000001087 0.000000098 30 6 -0.000000619 -0.000000756 0.000000058 31 6 -0.000000754 -0.000001721 -0.000000043 32 1 0.000001016 0.000001459 -0.000000111 33 1 -0.000000736 0.000002366 0.000000046 34 1 0.000000596 -0.000000615 -0.000000036 35 1 -0.000001646 -0.000001345 0.000000139 36 1 -0.000000404 0.000000900 0.000000039 37 1 0.000001628 -0.000001051 -0.000000154 38 1 0.000001287 -0.000001289 -0.000000086 39 1 0.000000754 -0.000001792 -0.000000046 40 1 -0.000001512 -0.000001026 0.000000121 41 1 -0.000000970 -0.000000526 0.000000072 42 1 -0.000000304 0.000001867 0.000000015 43 1 0.000000671 0.000002024 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000072 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 124 177 DE= 2.46D-11 DEPred=-3.58D-12 R=-6.86D+00 Trust test=-6.86D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00396 0.00691 0.00864 0.01110 0.01186 Eigenvalues --- 0.01299 0.01555 0.01621 0.01696 0.01824 Eigenvalues --- 0.01885 0.01955 0.02051 0.02075 0.02104 Eigenvalues --- 0.02134 0.02156 0.02168 0.02201 0.02213 Eigenvalues --- 0.02226 0.02248 0.02274 0.02374 0.02453 Eigenvalues --- 0.02510 0.02587 0.02622 0.02696 0.02826 Eigenvalues --- 0.03545 0.04304 0.05090 0.05343 0.05706 Eigenvalues --- 0.05810 0.06287 0.06409 0.07183 0.07704 Eigenvalues --- 0.08126 0.08473 0.09141 0.10251 0.12644 Eigenvalues --- 0.13312 0.14855 0.15741 0.15874 0.15970 Eigenvalues --- 0.16000 0.16006 0.16016 0.16051 0.16097 Eigenvalues --- 0.16711 0.17847 0.18398 0.20026 0.21348 Eigenvalues --- 0.21977 0.22535 0.22871 0.23109 0.23900 Eigenvalues --- 0.24256 0.24352 0.24579 0.24987 0.25019 Eigenvalues --- 0.25406 0.25621 0.26021 0.27163 0.27897 Eigenvalues --- 0.28985 0.29986 0.30854 0.31211 0.32453 Eigenvalues --- 0.32851 0.33297 0.34419 0.34822 0.35020 Eigenvalues --- 0.35074 0.35237 0.35291 0.35372 0.35425 Eigenvalues --- 0.35469 0.35507 0.35632 0.35792 0.35886 Eigenvalues --- 0.35989 0.36077 0.36708 0.40646 0.41613 Eigenvalues --- 0.42558 0.42623 0.43369 0.45866 0.46600 Eigenvalues --- 0.46723 0.47851 0.48455 0.48613 0.49969 Eigenvalues --- 0.50645 0.51318 0.51931 0.52548 0.53786 Eigenvalues --- 0.54885 0.56950 0.57630 0.58286 0.61347 Eigenvalues --- 0.64800 0.67440 1.28589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.02588471D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.95765620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 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2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 A46 2.12869 0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 -0.00000 0.00000 0.00000 0.00000 1.92618 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 0.00000 0.00000 -0.00000 -0.00000 1.93173 A53 2.10231 -0.00000 0.00000 0.00000 0.00000 2.10231 A54 2.24908 0.00000 0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 -0.00000 0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 -0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 -0.00000 0.00000 -0.00000 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2.44270 -0.00000 0.00000 -0.00000 -0.00000 2.44270 D42 -0.10826 -0.00000 0.00000 0.00000 0.00000 -0.10825 D43 0.08116 0.00000 0.00000 -0.00000 -0.00000 0.08116 D44 2.67814 0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 0.00000 0.00000 -0.00000 -0.00000 -2.39967 D46 0.19731 -0.00000 0.00000 -0.00000 -0.00000 0.19731 D47 -2.87511 0.00000 0.00000 0.00001 0.00001 -2.87510 D48 0.28283 0.00000 0.00000 0.00001 0.00001 0.28284 D49 -0.25399 0.00000 0.00000 0.00001 0.00001 -0.25399 D50 2.90394 0.00000 0.00000 0.00000 0.00000 2.90395 D51 2.30980 0.00000 0.00000 0.00001 0.00001 2.30981 D52 -0.81545 0.00000 0.00000 0.00001 0.00001 -0.81544 D53 0.02047 0.00000 0.00000 -0.00001 -0.00001 0.02046 D54 3.06500 -0.00000 0.00000 -0.00001 -0.00001 3.06499 D55 -2.55091 0.00000 0.00000 -0.00000 -0.00000 -2.55091 D56 0.49363 -0.00000 0.00000 -0.00001 -0.00001 0.49362 D57 1.17486 0.00000 0.00000 -0.00001 -0.00001 1.17486 D58 -2.06379 -0.00000 0.00000 -0.00001 -0.00001 -2.06380 D59 -0.23622 0.00000 0.00000 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D78 -1.87336 0.00000 0.00000 0.00001 0.00001 -1.87335 D79 -2.66927 0.00000 0.00000 0.00001 0.00001 -2.66926 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95251 0.00000 0.00000 0.00002 0.00002 -2.95249 D86 0.18969 0.00000 0.00000 0.00002 0.00002 0.18970 D87 0.19963 0.00000 0.00000 0.00002 0.00002 0.19965 D88 -2.94135 0.00000 0.00000 0.00002 0.00002 -2.94134 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D94 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.739332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727215 5.241089 7.313615 2 9 0 -1.081356 8.017145 3.886901 3 9 0 3.942454 9.708327 4.066147 4 8 0 3.113867 5.632731 4.849608 5 1 0 3.282127 5.418398 3.910318 6 7 0 5.206240 7.486943 0.927399 7 7 0 4.349415 6.049170 2.434146 8 7 0 4.957287 7.084202 3.061988 9 7 0 2.067189 7.504672 8.473891 10 7 0 -0.540588 9.411103 15.373820 11 6 0 4.522818 6.339684 1.157283 12 6 0 5.457083 7.928637 2.149183 13 6 0 4.960866 7.154020 4.513246 14 6 0 3.562654 6.916479 5.053998 15 6 0 2.450278 8.030526 4.955651 16 6 0 1.092427 7.559620 4.617343 17 6 0 0.153117 8.435558 4.211298 18 6 0 0.395688 9.854137 4.353572 19 6 0 1.685400 10.264655 4.333164 20 6 0 2.693474 9.394606 4.472768 21 6 0 3.119549 7.537866 6.307041 22 6 0 2.338265 6.871696 7.369264 23 6 0 1.066925 5.465430 8.879550 24 6 0 1.346008 6.720202 9.346121 25 6 0 0.942467 7.281830 10.650002 26 6 0 0.409313 6.470506 11.659568 27 6 0 0.024144 7.012981 12.874866 28 6 0 0.174525 8.386489 13.099247 29 6 0 0.712695 9.206916 12.101773 30 6 0 1.092255 8.653152 10.889195 31 6 0 -0.220870 8.953115 14.357196 32 1 0 4.143340 5.700715 0.373296 33 1 0 5.982893 8.833421 2.414363 34 1 0 0.856109 6.508077 4.713493 35 1 0 -0.443176 10.491883 4.627517 36 1 0 3.765453 8.310118 6.711939 37 1 0 0.508862 4.673440 9.356968 38 1 0 0.301187 5.402501 11.506950 39 1 0 -0.386362 6.377570 13.651153 40 1 0 0.829820 10.270151 12.277750 41 1 0 1.509388 9.282306 10.112200 42 1 0 5.360756 8.120038 4.807265 43 1 0 5.603798 6.363893 4.908947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950592 5.303857 0.000000 4 O 2.854386 4.920583 4.232121 0.000000 5 H 3.745880 5.078782 4.343249 0.978016 0.000000 6 N 7.611257 6.969479 4.047646 4.816623 4.108394 7 N 5.598048 5.956232 4.027217 2.744897 1.927709 8 N 5.648607 6.165718 2.987349 2.949669 2.510125 9 N 2.566248 5.587168 5.272658 4.211309 5.162830 10 N 9.354082 11.583819 12.167558 11.763935 12.726615 11 C 6.850017 6.455344 4.488437 4.014746 3.157100 12 C 6.914201 6.765994 3.022606 4.249016 3.759432 13 C 4.685923 6.135613 2.785955 2.416375 2.488789 14 C 3.358814 4.913290 2.985718 1.375207 1.905505 15 C 3.723409 3.689830 2.415123 2.490184 2.933924 16 C 3.612260 2.338420 3.611567 2.802333 3.143168 17 C 4.723006 1.343215 4.000011 4.126660 4.357127 18 C 5.640481 2.402911 3.561379 5.045276 5.310724 19 C 5.841322 3.592408 2.339891 4.874623 5.120015 20 C 5.124039 4.060787 1.350448 3.804004 4.058706 21 C 2.868269 4.871796 3.226404 2.398683 3.203570 22 C 1.742228 5.013254 4.640095 2.912946 3.868754 23 C 1.714196 6.004407 7.031337 4.523096 5.440828 24 C 2.542474 6.113693 6.599132 4.952428 5.915336 25 C 3.988977 7.097612 7.631184 6.409297 7.373584 26 C 4.704853 8.064028 8.979233 7.375096 8.331319 27 C 6.080096 9.111202 10.010574 8.709549 9.670588 28 C 6.765939 9.304890 9.876307 9.180385 10.144120 29 C 6.299483 8.492249 8.674909 8.434116 9.383751 30 C 4.982983 7.359431 7.469339 7.048863 7.997744 31 C 8.196719 10.547206 11.126963 10.608471 11.571624 32 H 7.363215 6.708853 5.453298 4.593670 3.651289 33 H 7.417432 7.262113 2.767172 4.940257 4.603737 34 H 3.020715 2.591199 4.492903 2.425331 2.778139 35 H 6.284628 2.660848 4.490306 6.026046 6.335022 36 H 3.733010 5.617672 2.997755 3.325844 4.055210 37 H 2.445793 6.605362 8.070467 5.293637 6.157269 38 H 4.432118 8.173918 9.336194 7.230794 8.160581 39 H 6.776665 9.925313 11.031996 9.501241 10.452832 40 H 7.123161 8.895785 8.799691 9.049853 9.978339 41 H 4.920464 6.860535 6.531161 6.602168 7.519025 42 H 5.269986 6.508339 2.254662 3.352163 3.524779 43 H 4.697979 6.961976 3.828265 2.595741 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173341 6.618577 6.149647 0.000000 10 N 15.666126 14.235515 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805130 15.400702 12 C 1.323167 2.200120 1.340179 7.188397 14.596602 13 C 3.609618 2.432534 1.452940 4.917625 12.381942 14 C 4.478351 2.869642 2.437465 3.778631 11.382375 15 C 4.910970 3.726994 3.281247 3.577890 10.926551 16 C 5.526702 4.201879 4.193125 3.978208 11.036146 17 C 6.100649 5.144127 5.121243 4.764443 11.226523 18 C 6.362679 5.813255 5.490802 5.029008 11.068819 19 C 5.631273 5.336063 4.736709 4.990880 11.295116 20 C 4.745820 4.253242 3.528897 4.469124 11.370680 21 C 5.770392 4.327598 3.756789 2.409108 9.955506 22 C 7.078237 5.392278 5.045499 1.301669 8.877461 23 C 9.190058 7.256634 7.183270 2.307292 7.767108 24 C 9.293232 7.566118 7.257007 1.377055 6.865373 25 C 10.618421 8.979257 8.586955 2.459699 5.389592 26 C 11.799285 10.040436 9.745721 3.737190 4.831676 27 C 13.031529 11.342202 10.983331 4.876923 3.509229 28 C 13.201562 11.689190 11.194522 5.074810 2.595169 29 C 12.166219 10.800931 10.209808 4.230108 3.509801 30 C 10.840771 9.427496 8.869343 2.846612 4.832445 31 C 14.558937 13.095019 12.565344 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146884 33 H 2.151106 3.228110 2.128626 7.335952 14.520228 34 H 5.849472 4.196332 4.458592 4.074372 11.136467 35 H 7.391646 6.893294 6.574813 5.479046 10.800954 36 H 6.017839 4.873645 4.030568 2.576300 9.735622 37 H 10.051806 8.035419 8.076326 3.350236 7.729767 38 H 11.846153 9.956009 9.789013 4.091129 5.632953 39 H 13.942806 12.180176 11.882101 5.839034 3.491946 40 H 12.479174 11.273898 10.588509 4.862952 3.493083 41 H 10.062337 8.801786 8.150163 2.480964 5.648330 42 H 3.934215 3.308020 2.069235 4.966932 12.171475 43 H 4.155962 2.792341 2.085204 5.149544 12.512096 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612655 1.517840 0.000000 15 C 4.645639 4.114306 2.695744 1.577388 0.000000 16 C 5.022733 5.027744 3.891037 2.589656 1.476471 17 C 5.728349 5.713260 4.984774 3.826577 2.448482 18 C 6.292920 5.846759 5.306315 4.376083 2.812364 19 C 5.791594 4.944931 4.520747 3.905633 2.442101 20 C 4.865335 3.896876 3.187935 2.689687 1.467322 21 C 5.470358 4.785870 2.599132 1.467167 1.586473 22 C 6.606361 6.171984 3.887748 2.619463 2.679732 23 C 8.505347 8.404684 6.089231 4.792604 4.887778 24 C 8.791699 8.375987 6.050792 4.834703 4.713023 25 C 10.189125 9.646971 7.336461 6.189840 5.937987 26 C 11.279895 10.865245 8.500221 7.333212 7.179256 27 C 12.569533 12.058007 9.711221 8.584657 8.344789 28 C 12.872745 12.166304 9.906940 8.852478 8.463092 29 C 11.938170 11.099426 8.935720 7.939741 7.447828 30 C 10.575018 9.796145 7.606989 6.570268 6.118729 31 C 14.267806 13.502751 11.269006 10.247557 9.817090 32 H 1.080241 3.137408 4.463141 4.870755 5.412250 33 H 3.151316 1.079551 2.875801 4.062006 4.425172 34 H 5.110747 5.455514 4.160093 2.758282 2.217626 35 H 7.344683 6.893868 6.352799 5.386285 3.812876 36 H 5.942256 4.881176 2.756778 2.175344 2.211878 37 H 9.280251 9.329168 7.031022 5.733448 5.866066 38 H 11.216777 10.978726 8.584424 7.387143 7.378661 39 H 13.423795 12.994113 10.615888 9.476087 9.294652 40 H 12.359272 11.379021 9.330774 8.420100 7.826554 41 H 9.895975 8.990348 6.913074 5.949659 5.389084 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175885 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439556 2.727922 2.346316 1.338913 0.000000 21 C 2.639087 3.741352 4.074380 3.659010 2.644539 22 C 3.098132 4.146479 4.665079 4.599598 3.857582 23 C 4.748967 5.607966 6.340014 6.639631 6.124036 24 C 4.809393 5.543631 5.970779 6.148826 5.719936 25 C 6.040914 6.588709 6.823545 7.025072 6.759296 26 C 7.158614 7.707386 8.051505 8.348662 8.088131 27 C 8.344263 8.780534 8.990143 9.289447 9.131962 28 C 8.571403 8.888111 8.870723 9.091449 9.043094 29 C 7.672970 7.947812 7.781645 7.900395 7.884189 30 C 6.366471 6.747122 6.681463 6.777190 6.654638 31 C 9.926294 10.165972 10.063025 10.287624 10.314564 32 H 5.547570 6.175071 6.865741 6.523157 5.705489 33 H 5.512926 6.113392 6.001604 4.919215 3.920744 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395215 4.393314 3.715563 2.709085 37 H 5.579842 6.384201 7.203222 7.608189 7.135640 38 H 7.262638 7.902399 8.425961 8.776092 8.434433 39 H 9.230048 9.676633 9.957064 10.306626 10.140545 40 H 8.130054 8.300079 7.946958 7.990525 8.072022 41 H 5.773643 6.113682 5.893141 5.864575 5.763495 42 H 4.309150 5.251118 5.278716 4.281635 2.975031 43 H 4.676244 5.872685 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028387 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950446 3.765428 2.422063 30 C 5.133217 4.137154 3.768406 2.486316 1.400062 31 C 8.829854 7.727398 6.620194 5.705426 4.229637 32 H 6.295443 7.319362 9.048539 9.453888 10.879164 33 H 5.003013 6.456215 8.792539 8.603235 9.779523 34 H 2.953476 3.063026 4.299720 4.663286 5.987345 35 H 4.923417 5.325349 6.754659 6.300157 6.963819 36 H 1.085130 2.130258 4.480273 3.914136 4.953279 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288243 4.840317 2.737434 2.738096 2.162747 39 H 8.220321 6.865121 5.070723 4.653150 3.404464 40 H 6.953963 6.157771 5.889764 4.632822 3.404749 41 H 4.484966 3.744566 4.035311 2.679169 2.147681 42 H 2.758852 4.154233 6.485942 6.219241 7.373022 43 H 3.082916 4.120039 6.095584 6.159890 7.451868 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912828 13.227965 13.598335 12.712983 11.340641 33 H 11.050881 12.175500 12.169783 11.034509 9.786399 34 H 6.960532 8.219192 8.620549 7.867082 6.541897 35 H 8.145426 8.963254 8.751254 7.671485 6.704260 36 H 6.255148 7.325410 7.327913 6.258905 4.971231 37 H 2.922554 4.252529 5.282345 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736077 9.783914 8.717547 7.449443 43 H 8.518505 9.747293 10.032394 9.151088 7.833141 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458538 4.166984 0.000000 34 H 10.006953 5.504092 6.080882 0.000000 35 H 9.853115 7.879708 6.995921 4.191210 0.000000 36 H 8.646050 6.865142 4.864159 3.963006 5.178559 37 H 6.621964 9.745311 9.770886 5.004832 7.558331 38 H 4.582936 11.781737 11.257359 6.905165 8.589673 39 H 2.675689 14.045562 13.147777 9.024552 9.917500 40 H 2.676309 13.174794 11.220729 8.448188 7.758592 41 H 4.595884 10.705688 8.914619 6.104847 5.946203 42 H 11.092780 5.195701 2.573314 4.785296 6.272447 43 H 11.397379 4.810912 3.530612 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591472 2.279710 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590746 6.321167 4.956572 4.303199 0.000000 41 H 4.194849 4.776303 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824400 10.690179 8.997807 43 H 3.227705 6.971435 8.519132 10.597565 9.609838 41 42 43 41 H 0.000000 42 H 6.657796 0.000000 43 H 7.235687 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258681 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801875220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8460393217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000004 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2317 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2485 1672. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001297 -0.000000279 -0.000000056 2 9 -0.000000287 -0.000001684 0.000000011 3 9 -0.000001022 0.000001269 0.000000149 4 8 0.000001128 0.000000562 0.000000016 5 1 0.000001198 0.000000819 -0.000000168 6 7 -0.000000006 0.000001980 0.000000092 7 7 0.000000641 0.000001410 -0.000000126 8 7 0.000000317 0.000001850 -0.000000081 9 7 0.000000112 -0.000000136 0.000000017 10 7 -0.000000976 -0.000001946 0.000000034 11 6 0.000000880 0.000001666 -0.000000142 12 6 -0.000000146 0.000002041 -0.000000147 13 6 0.000000168 0.000001636 0.000000024 14 6 0.000000317 0.000001025 -0.000000075 15 6 -0.000000265 0.000000161 0.000000011 16 6 -0.000000088 -0.000000379 -0.000000108 17 6 -0.000000239 -0.000000857 0.000000095 18 6 -0.000001347 -0.000000931 0.000000216 19 6 -0.000001535 -0.000000193 0.000000266 20 6 -0.000001293 0.000000332 -0.000000078 21 6 -0.000000014 0.000000561 0.000000071 22 6 0.000000340 0.000000092 -0.000000115 23 6 0.000001189 -0.000000724 -0.000000134 24 6 0.000000496 -0.000000617 0.000000007 25 6 0.000000174 -0.000000838 0.000000022 26 6 0.000000613 -0.000001204 -0.000000082 27 6 0.000000288 -0.000001668 -0.000000099 28 6 -0.000000401 -0.000001460 0.000000007 29 6 -0.000000736 -0.000001014 -0.000000001 30 6 -0.000000531 -0.000000885 0.000000029 31 6 -0.000000786 -0.000001653 0.000000351 32 1 0.000001044 0.000001448 -0.000000071 33 1 -0.000000709 0.000002341 0.000000054 34 1 0.000000603 -0.000000613 -0.000000065 35 1 -0.000001570 -0.000001370 0.000000154 36 1 -0.000000405 0.000000906 0.000000017 37 1 0.000001646 -0.000001041 -0.000000151 38 1 0.000001187 -0.000001256 -0.000000124 39 1 0.000000655 -0.000001758 -0.000000057 40 1 -0.000001437 -0.000001010 0.000000180 41 1 -0.000000902 -0.000000542 0.000000120 42 1 -0.000000297 0.000001934 0.000000019 43 1 0.000000699 0.000002025 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000097 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 124 178 DE= -5.73D-11 DEPred=-1.74D-11 R= 3.29D+00 Trust test= 3.29D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00400 0.00690 0.00854 0.01118 0.01148 Eigenvalues --- 0.01300 0.01556 0.01628 0.01705 0.01825 Eigenvalues --- 0.01884 0.01956 0.02049 0.02075 0.02104 Eigenvalues --- 0.02134 0.02156 0.02168 0.02202 0.02213 Eigenvalues --- 0.02231 0.02245 0.02277 0.02351 0.02450 Eigenvalues --- 0.02523 0.02592 0.02620 0.02697 0.02888 Eigenvalues --- 0.03564 0.04298 0.05100 0.05340 0.05752 Eigenvalues --- 0.05908 0.06248 0.06566 0.07224 0.07748 Eigenvalues --- 0.08027 0.08455 0.09144 0.10255 0.12628 Eigenvalues --- 0.13324 0.14864 0.15737 0.15874 0.15970 Eigenvalues --- 0.16000 0.16006 0.16016 0.16052 0.16097 Eigenvalues --- 0.16718 0.17860 0.18398 0.19997 0.21305 Eigenvalues --- 0.21978 0.22535 0.22871 0.23109 0.23900 Eigenvalues --- 0.24252 0.24367 0.24581 0.24988 0.25017 Eigenvalues --- 0.25483 0.25661 0.26030 0.27236 0.27951 Eigenvalues --- 0.29025 0.29983 0.30839 0.31272 0.32451 Eigenvalues --- 0.32864 0.33265 0.34415 0.34819 0.35027 Eigenvalues --- 0.35083 0.35238 0.35282 0.35370 0.35425 Eigenvalues --- 0.35462 0.35510 0.35631 0.35792 0.35919 Eigenvalues --- 0.35990 0.36074 0.36702 0.40688 0.41677 Eigenvalues --- 0.42558 0.42612 0.43292 0.45864 0.46602 Eigenvalues --- 0.46733 0.47850 0.48463 0.48638 0.49972 Eigenvalues --- 0.50640 0.51312 0.51966 0.52549 0.53923 Eigenvalues --- 0.54879 0.56941 0.57798 0.58281 0.61343 Eigenvalues --- 0.64795 0.67516 1.28577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.46249178D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.00054491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 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2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 -0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 -0.00000 0.00000 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2.44270 0.00000 0.00000 0.00000 0.00000 2.44270 D42 -0.10825 0.00000 0.00000 -0.00000 -0.00000 -0.10826 D43 0.08116 -0.00000 0.00000 0.00000 0.00000 0.08116 D44 2.67814 -0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 0.00000 0.00000 0.00000 0.00000 -2.39967 D46 0.19731 0.00000 0.00000 0.00000 0.00000 0.19731 D47 -2.87510 -0.00000 0.00000 -0.00001 -0.00001 -2.87511 D48 0.28284 -0.00000 0.00000 -0.00001 -0.00001 0.28283 D49 -0.25399 -0.00000 0.00000 -0.00000 -0.00000 -0.25399 D50 2.90395 -0.00000 0.00000 -0.00000 -0.00000 2.90394 D51 2.30981 -0.00000 0.00000 -0.00001 -0.00001 2.30980 D52 -0.81544 -0.00000 0.00000 -0.00001 -0.00001 -0.81545 D53 0.02046 -0.00000 0.00000 0.00001 0.00001 0.02047 D54 3.06499 0.00000 0.00000 0.00001 0.00001 3.06500 D55 -2.55091 -0.00000 0.00000 0.00000 0.00000 -2.55091 D56 0.49362 0.00000 0.00000 0.00001 0.00001 0.49363 D57 1.17486 -0.00000 0.00000 0.00001 0.00001 1.17486 D58 -2.06380 0.00000 0.00000 0.00001 0.00001 -2.06379 D59 -0.23622 -0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 -0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 -0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 -0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 -0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 0.00000 0.00000 -0.00000 -0.00000 2.79425 D74 -0.24736 -0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05143 -0.00000 0.00000 -0.00001 -0.00001 -0.05144 D76 3.07330 -0.00000 0.00000 -0.00001 -0.00001 3.07329 D77 1.28510 -0.00000 0.00000 -0.00001 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0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.108830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727196 5.241093 7.313609 2 9 0 -1.081363 8.017129 3.886883 3 9 0 3.942438 9.708331 4.066141 4 8 0 3.113870 5.632731 4.849608 5 1 0 3.282132 5.418398 3.910318 6 7 0 5.206267 7.486942 0.927406 7 7 0 4.349424 6.049175 2.434149 8 7 0 4.957292 7.084208 3.061994 9 7 0 2.067179 7.504673 8.473888 10 7 0 -0.540560 9.411106 15.373830 11 6 0 4.522840 6.339686 1.157288 12 6 0 5.457099 7.928640 2.149191 13 6 0 4.960863 7.154029 4.513252 14 6 0 3.562649 6.916482 5.053997 15 6 0 2.450268 8.030522 4.955641 16 6 0 1.092420 7.559610 4.617327 17 6 0 0.153107 8.435546 4.211285 18 6 0 0.395671 9.854125 4.353568 19 6 0 1.685381 10.264649 4.333162 20 6 0 2.693460 9.394604 4.472760 21 6 0 3.119535 7.537869 6.307037 22 6 0 2.338251 6.871698 7.369259 23 6 0 1.066912 5.465433 8.879548 24 6 0 1.346000 6.720203 9.346119 25 6 0 0.942466 7.281831 10.650004 26 6 0 0.409296 6.470510 11.659564 27 6 0 0.024135 7.012985 12.874864 28 6 0 0.174540 8.386490 13.099254 29 6 0 0.712727 9.206913 12.101784 30 6 0 1.092278 8.653148 10.889205 31 6 0 -0.220847 8.953116 14.357205 32 1 0 4.143367 5.700716 0.373299 33 1 0 5.982909 8.833422 2.414374 34 1 0 0.856108 6.508066 4.713471 35 1 0 -0.443196 10.491866 4.627516 36 1 0 3.765433 8.310126 6.711935 37 1 0 0.508851 4.673442 9.356967 38 1 0 0.301150 5.402508 11.506939 39 1 0 -0.386384 6.377578 13.651147 40 1 0 0.829870 10.270144 12.277768 41 1 0 1.509423 9.282299 10.112213 42 1 0 5.360746 8.120049 4.807271 43 1 0 5.603796 6.363906 4.908958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228465 0.000000 3 F 5.950593 5.303855 0.000000 4 O 2.854390 4.920587 4.232123 0.000000 5 H 3.745885 5.078784 4.343249 0.978016 0.000000 6 N 7.611265 6.969497 4.047652 4.816627 4.108398 7 N 5.598053 5.956234 4.027215 2.744897 1.927710 8 N 5.648613 6.165724 2.987350 2.949671 2.510127 9 N 2.566248 5.587178 5.272660 4.211310 5.162831 10 N 9.354084 11.583851 12.167557 11.763937 12.726617 11 C 6.850024 6.455354 4.488437 4.014749 3.157104 12 C 6.914209 6.766010 3.022614 4.249020 3.759436 13 C 4.685928 6.135615 2.785957 2.416375 2.488791 14 C 3.358818 4.913291 2.985719 1.375207 1.905505 15 C 3.723407 3.689830 2.415124 2.490183 2.933921 16 C 3.612257 2.338420 3.611566 2.802334 3.143166 17 C 4.722997 1.343215 4.000010 4.126663 4.357128 18 C 5.640467 2.402911 3.561379 5.045278 5.310725 19 C 5.841312 3.592407 2.339892 4.874624 5.120015 20 C 5.124035 4.060785 1.350448 3.804004 4.058705 21 C 2.868270 4.871795 3.226406 2.398683 3.203569 22 C 1.742228 5.013255 4.640096 2.912948 3.868755 23 C 1.714196 6.004411 7.031338 4.523100 5.440832 24 C 2.542474 6.113704 6.599134 4.952431 5.915339 25 C 3.988977 7.097630 7.631185 6.409299 7.373586 26 C 4.704854 8.064036 8.979234 7.375099 8.331323 27 C 6.080097 9.111216 10.010574 8.709552 9.670592 28 C 6.765940 9.304918 9.876307 9.180386 10.144123 29 C 6.299484 8.492288 8.674907 8.434117 9.383752 30 C 4.982984 7.359467 7.469338 7.048864 7.997745 31 C 8.196721 10.547237 11.126962 10.608473 11.571626 32 H 7.363223 6.708864 5.453297 4.593673 3.651293 33 H 7.417441 7.262132 2.767187 4.940261 4.603741 34 H 3.020718 2.591200 4.492902 2.425332 2.778134 35 H 6.284609 2.660849 4.490306 6.026046 6.335023 36 H 3.733012 5.617669 2.997755 3.325844 4.055210 37 H 2.445793 6.605365 8.070469 5.293642 6.157274 38 H 4.432119 8.173913 9.336197 7.230799 8.160586 39 H 6.776666 9.925320 11.031997 9.501245 10.452836 40 H 7.123161 8.895833 8.799689 9.049852 9.978339 41 H 4.920463 6.860581 6.531160 6.602167 7.519025 42 H 5.269991 6.508340 2.254665 3.352163 3.524780 43 H 4.697987 6.961978 3.828267 2.595741 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173345 6.618577 6.149646 0.000000 10 N 15.666128 14.235514 13.682914 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400705 12 C 1.323167 2.200120 1.340179 7.188400 14.596598 13 C 3.609618 2.432535 1.452941 4.917621 12.381931 14 C 4.478354 2.869641 2.437466 3.778631 11.382373 15 C 4.910976 3.726989 3.281247 3.577896 10.926561 16 C 5.526711 4.201875 4.193126 3.978220 11.036168 17 C 6.100667 5.144128 5.121248 4.764450 11.226545 18 C 6.362701 5.813258 5.490809 5.029006 11.068829 19 C 5.631293 5.336065 4.736715 4.990876 11.295118 20 C 4.745830 4.253239 3.528899 4.469126 11.370685 21 C 5.770396 4.327597 3.756789 2.409107 9.955503 22 C 7.078242 5.392278 5.045500 1.301669 8.877460 23 C 9.190066 7.256638 7.183274 2.307291 7.767110 24 C 9.293238 7.566119 7.257008 1.377055 6.865374 25 C 10.618426 8.979257 8.586954 2.459699 5.389593 26 C 11.799291 10.040438 9.745722 3.737191 4.831677 27 C 13.031534 11.342204 10.983330 4.876923 3.509230 28 C 13.201565 11.689189 11.194518 5.074809 2.595169 29 C 12.166221 10.800928 10.209800 4.230106 3.509801 30 C 10.840773 9.427493 8.869337 2.846609 4.832445 31 C 14.558940 13.095018 12.565339 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146892 33 H 2.151106 3.228110 2.128627 7.335954 14.520222 34 H 5.849476 4.196325 4.458591 4.074390 11.136497 35 H 7.391671 6.893298 6.574820 5.479040 10.800963 36 H 6.017841 4.873643 4.030568 2.576295 9.735612 37 H 10.051815 8.035424 8.076330 3.350236 7.729771 38 H 11.846162 9.956014 9.789018 4.091131 5.632954 39 H 13.942812 12.180179 11.882103 5.839035 3.491948 40 H 12.479174 11.273893 10.588498 4.862949 3.493082 41 H 10.062338 8.801782 8.150153 2.480959 5.648330 42 H 3.934214 3.308020 2.069235 4.966926 12.171459 43 H 4.155959 2.792344 2.085205 5.149537 12.512077 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612658 1.517839 0.000000 15 C 4.645640 4.114313 2.695744 1.577387 0.000000 16 C 5.022735 5.027753 3.891038 2.589657 1.476471 17 C 5.728359 5.713275 4.984776 3.826577 2.448481 18 C 6.292933 5.846778 5.306316 4.376082 2.812363 19 C 5.791605 4.944949 4.520748 3.905631 2.442100 20 C 4.865338 3.896886 3.187935 2.689686 1.467322 21 C 5.470359 4.785874 2.599132 1.467168 1.586473 22 C 6.606365 6.171988 3.887747 2.619464 2.679734 23 C 8.505355 8.404690 6.089232 4.792607 4.887781 24 C 8.791705 8.375991 6.050789 4.834705 4.713029 25 C 10.189130 9.646972 7.336455 6.189840 5.937994 26 C 11.279901 10.865249 8.500220 7.333215 7.179261 27 C 12.569538 12.058009 9.711217 8.584658 8.344795 28 C 12.872749 12.166302 9.906930 8.852477 8.463101 29 C 11.938173 11.099421 8.935705 7.939738 7.447839 30 C 10.575021 9.796142 7.606976 6.570265 6.118740 31 C 14.267810 13.502748 11.268995 10.247555 9.817100 32 H 1.080241 3.137408 4.463142 4.870756 5.412250 33 H 3.151316 1.079551 2.875800 4.062010 4.425182 34 H 5.110745 5.455518 4.160092 2.758283 2.217626 35 H 7.344698 6.893888 6.352799 5.386283 3.812874 36 H 5.942257 4.881178 2.756778 2.175344 2.211878 37 H 9.280259 9.329174 7.031024 5.733451 5.866068 38 H 11.216785 10.978734 8.584428 7.387148 7.378664 39 H 13.423801 12.994117 10.615887 9.476089 9.294657 40 H 12.359273 11.379014 9.330755 8.420095 7.826567 41 H 9.895977 8.990342 6.913056 5.949653 5.389098 42 H 4.146584 2.666704 1.086070 2.177751 2.915632 43 H 3.904368 3.175882 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741350 4.074374 3.659004 2.644538 22 C 3.098136 4.146478 4.665070 4.599591 3.857581 23 C 4.748974 5.607967 6.340006 6.639623 6.124036 24 C 4.809405 5.543638 5.970776 6.148822 5.719938 25 C 6.040930 6.588721 6.823547 7.025070 6.759299 26 C 7.158624 7.707390 8.051498 8.348655 8.088132 27 C 8.344277 8.780542 8.990140 9.289442 9.131964 28 C 8.571424 8.888130 8.870731 9.091451 9.043099 29 C 7.672996 7.947840 7.781663 7.900402 7.884196 30 C 6.366496 6.747148 6.681479 6.777197 6.654645 31 C 9.926316 10.165993 10.063035 10.287626 10.314570 32 H 5.547571 6.175080 6.865754 6.523167 5.705491 33 H 5.512938 6.113411 6.001628 4.919238 3.920760 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395211 4.393304 3.715553 2.709082 37 H 5.579848 6.384201 7.203214 7.608182 7.135640 38 H 7.262641 7.902393 8.425945 8.776080 8.434432 39 H 9.230058 9.676636 9.957057 10.306618 10.140546 40 H 8.130085 8.300115 7.946984 7.990538 8.072031 41 H 5.773675 6.113717 5.893168 5.864589 5.763505 42 H 4.309151 5.251119 5.278715 4.281635 2.975031 43 H 4.676245 5.872687 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093783 4.721074 3.028388 2.508344 1.400615 27 C 7.279653 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492883 5.521988 4.950447 3.765428 2.422063 30 C 5.133213 4.137152 3.768408 2.486315 1.400062 31 C 8.829851 7.727398 6.620196 5.705426 4.229638 32 H 6.295445 7.319365 9.048547 9.453895 10.879171 33 H 5.003019 6.456220 8.792545 8.603238 9.779524 34 H 2.953481 3.063036 4.299734 4.663306 5.987369 35 H 4.923407 5.325337 6.754645 6.300149 6.963817 36 H 1.085130 2.130257 4.480271 3.914132 4.953273 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840320 2.737433 2.738097 2.162748 39 H 8.220322 6.865123 5.070724 4.653151 3.404464 40 H 6.953957 6.157768 5.889766 4.632822 3.404749 41 H 4.484960 3.744563 4.035313 2.679169 2.147681 42 H 2.758852 4.154231 6.485941 6.219236 7.373014 43 H 3.082915 4.120038 6.095584 6.159884 7.451858 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912836 13.227973 13.598342 12.712989 11.340647 33 H 11.050885 12.175502 12.169780 11.034502 9.786395 34 H 6.960550 8.219213 8.620578 7.867116 6.541929 35 H 8.145413 8.963245 8.751260 7.671503 6.704275 36 H 6.255147 7.325406 7.327904 6.258891 4.971217 37 H 2.922554 4.252530 5.282348 5.303579 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736071 9.783900 8.717528 7.449425 43 H 8.518502 9.747286 10.032378 9.151065 7.833120 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458534 4.166984 0.000000 34 H 10.006983 5.504088 6.080890 0.000000 35 H 9.853124 7.879723 6.995945 4.191210 0.000000 36 H 8.646040 6.865142 4.864162 3.963010 5.178547 37 H 6.621967 9.745322 9.770893 5.004846 7.558317 38 H 4.582937 11.781745 11.257366 6.905176 8.589650 39 H 2.675690 14.045570 13.147781 9.024570 9.917485 40 H 2.676309 13.174799 11.220718 8.448226 7.758622 41 H 4.595884 10.705693 8.914611 6.104884 5.946232 42 H 11.092764 5.195700 2.573314 4.785296 6.272445 43 H 11.397361 4.810913 3.530607 4.753897 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591476 2.279706 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590728 6.321172 4.956572 4.303199 0.000000 41 H 4.194829 4.776307 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824403 10.690176 8.997782 43 H 3.227705 6.971436 8.519137 10.597561 9.609809 41 42 43 41 H 0.000000 42 H 6.657772 0.000000 43 H 7.235660 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258672 0.0643699 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795153850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8453671998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000000 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3307 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1949 1824. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001479 -0.000000328 -0.000000093 2 9 -0.000000253 -0.000001655 0.000000074 3 9 -0.000001262 0.000001108 0.000000030 4 8 0.000001062 0.000000656 -0.000000140 5 1 0.000001174 0.000000802 -0.000000039 6 7 -0.000000202 0.000002267 -0.000000224 7 7 0.000001069 0.000001551 -0.000000074 8 7 0.000000213 0.000001752 -0.000000060 9 7 0.000000098 -0.000000091 0.000000028 10 7 -0.000001020 -0.000001921 0.000000225 11 6 0.000000681 0.000001463 0.000000003 12 6 -0.000000089 0.000001885 0.000000163 13 6 0.000000274 0.000001801 -0.000000109 14 6 0.000000296 0.000000651 0.000000032 15 6 -0.000000139 0.000000396 -0.000000021 16 6 0.000000042 -0.000000508 0.000000088 17 6 -0.000000606 -0.000001028 0.000000056 18 6 -0.000001299 -0.000000828 0.000000007 19 6 -0.000001538 0.000000055 0.000000018 20 6 -0.000000886 0.000000295 0.000000355 21 6 0.000000015 0.000000585 -0.000000144 22 6 0.000000356 0.000000067 -0.000000013 23 6 0.000001119 -0.000000697 -0.000000176 24 6 0.000000535 -0.000000609 -0.000000064 25 6 0.000000211 -0.000000875 0.000000002 26 6 0.000000708 -0.000001279 -0.000000021 27 6 0.000000385 -0.000001384 0.000000094 28 6 -0.000000453 -0.000001413 0.000000127 29 6 -0.000001010 -0.000001075 0.000000161 30 6 -0.000000632 -0.000000768 0.000000063 31 6 -0.000000659 -0.000001862 -0.000000275 32 1 0.000001001 0.000001465 -0.000000124 33 1 -0.000000728 0.000002368 0.000000058 34 1 0.000000603 -0.000000616 -0.000000031 35 1 -0.000001646 -0.000001355 0.000000162 36 1 -0.000000410 0.000000884 0.000000053 37 1 0.000001623 -0.000001039 -0.000000166 38 1 0.000001302 -0.000001283 -0.000000081 39 1 0.000000768 -0.000001781 -0.000000066 40 1 -0.000001539 -0.000001052 0.000000104 41 1 -0.000000981 -0.000000522 0.000000074 42 1 -0.000000311 0.000001864 0.000000024 43 1 0.000000650 0.000002052 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000104 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 124 179 DE= 1.82D-11 DEPred=-2.11D-11 R=-8.63D-01 Trust test=-8.63D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00403 0.00695 0.00877 0.01115 0.01252 Eigenvalues --- 0.01299 0.01556 0.01625 0.01708 0.01825 Eigenvalues --- 0.01888 0.01956 0.02053 0.02075 0.02104 Eigenvalues --- 0.02134 0.02156 0.02168 0.02202 0.02213 Eigenvalues --- 0.02229 0.02250 0.02276 0.02394 0.02456 Eigenvalues --- 0.02518 0.02590 0.02626 0.02696 0.02854 Eigenvalues --- 0.03553 0.04324 0.05050 0.05341 0.05687 Eigenvalues --- 0.05812 0.06297 0.06525 0.07153 0.07688 Eigenvalues --- 0.08170 0.08490 0.09142 0.10252 0.12692 Eigenvalues --- 0.13306 0.14852 0.15742 0.15874 0.15970 Eigenvalues --- 0.16000 0.16006 0.16016 0.16051 0.16097 Eigenvalues --- 0.16709 0.17850 0.18398 0.20048 0.21357 Eigenvalues --- 0.21977 0.22535 0.22872 0.23109 0.23901 Eigenvalues --- 0.24257 0.24355 0.24586 0.24989 0.25020 Eigenvalues --- 0.25455 0.25635 0.26025 0.27194 0.27988 Eigenvalues --- 0.28971 0.29983 0.30860 0.31213 0.32456 Eigenvalues --- 0.32831 0.33313 0.34417 0.34827 0.35025 Eigenvalues --- 0.35080 0.35238 0.35288 0.35371 0.35425 Eigenvalues --- 0.35467 0.35509 0.35633 0.35792 0.35896 Eigenvalues --- 0.35989 0.36076 0.36711 0.40644 0.41619 Eigenvalues --- 0.42557 0.42632 0.43385 0.45865 0.46601 Eigenvalues --- 0.46724 0.47855 0.48463 0.48624 0.49971 Eigenvalues --- 0.50649 0.51288 0.51922 0.52550 0.53772 Eigenvalues --- 0.54885 0.56950 0.57611 0.58300 0.61340 Eigenvalues --- 0.64800 0.67440 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.89036973D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.02848909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 -0.00000 -0.00000 -2.57341 D61 2.28089 0.00000 0.00000 0.00000 0.00000 2.28089 D62 -0.05630 0.00000 0.00000 0.00000 0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 -0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 -0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 -0.00000 0.00000 0.00000 0.00000 2.79425 D74 -0.24736 0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 0.00001 0.00001 -0.05143 D76 3.07329 0.00000 0.00000 0.00001 0.00001 3.07330 D77 1.28509 0.00000 0.00000 0.00001 0.00001 1.28510 D78 -1.87337 0.00000 0.00000 0.00001 0.00001 -1.87335 D79 -2.66927 0.00000 0.00000 0.00001 0.00001 -2.66926 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12201 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95251 0.00000 0.00000 0.00002 0.00002 -2.95249 D86 0.18969 0.00000 0.00000 0.00002 0.00002 0.18970 D87 0.19963 0.00000 0.00000 0.00002 0.00002 0.19965 D88 -2.94135 0.00000 0.00000 0.00002 0.00002 -2.94134 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.660177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727220 5.241087 7.313616 2 9 0 -1.081356 8.017148 3.886907 3 9 0 3.942456 9.708327 4.066149 4 8 0 3.113867 5.632730 4.849607 5 1 0 3.282126 5.418398 3.910317 6 7 0 5.206238 7.486943 0.927397 7 7 0 4.349413 6.049170 2.434144 8 7 0 4.957285 7.084202 3.061986 9 7 0 2.067191 7.504671 8.473891 10 7 0 -0.540598 9.411107 15.373814 11 6 0 4.522815 6.339685 1.157281 12 6 0 5.457081 7.928637 2.149181 13 6 0 4.960866 7.154019 4.513244 14 6 0 3.562655 6.916478 5.053998 15 6 0 2.450279 8.030526 4.955652 16 6 0 1.092427 7.559621 4.617346 17 6 0 0.153117 8.435560 4.211302 18 6 0 0.395690 9.854138 4.353577 19 6 0 1.685402 10.264656 4.333169 20 6 0 2.693476 9.394606 4.472770 21 6 0 3.119552 7.537864 6.307042 22 6 0 2.338269 6.871694 7.369264 23 6 0 1.066929 5.465428 8.879552 24 6 0 1.346011 6.720201 9.346121 25 6 0 0.942468 7.281829 10.650002 26 6 0 0.409315 6.470506 11.659569 27 6 0 0.024143 7.012981 12.874865 28 6 0 0.174522 8.386491 13.099244 29 6 0 0.712691 9.206917 12.101770 30 6 0 1.092254 8.653152 10.889194 31 6 0 -0.220877 8.953117 14.357192 32 1 0 4.143336 5.700716 0.373294 33 1 0 5.982892 8.833420 2.414362 34 1 0 0.856109 6.508079 4.713495 35 1 0 -0.443173 10.491885 4.627524 36 1 0 3.765457 8.310115 6.711939 37 1 0 0.508868 4.673437 9.356970 38 1 0 0.301191 5.402500 11.506952 39 1 0 -0.386363 6.377571 13.651152 40 1 0 0.829814 10.270152 12.277746 41 1 0 1.509386 9.282305 10.112198 42 1 0 5.360757 8.120036 4.807263 43 1 0 5.603798 6.363892 4.908943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228475 0.000000 3 F 5.950592 5.303857 0.000000 4 O 2.854386 4.920583 4.232121 0.000000 5 H 3.745880 5.078782 4.343249 0.978016 0.000000 6 N 7.611257 6.969481 4.047648 4.816623 4.108394 7 N 5.598048 5.956233 4.027218 2.744897 1.927709 8 N 5.648607 6.165718 2.987349 2.949669 2.510125 9 N 2.566248 5.587164 5.272657 4.211309 5.162830 10 N 9.354082 11.583806 12.167555 11.763936 12.726615 11 C 6.850017 6.455345 4.488438 4.014746 3.157101 12 C 6.914202 6.765995 3.022607 4.249016 3.759432 13 C 4.685922 6.135613 2.785954 2.416375 2.488790 14 C 3.358814 4.913290 2.985718 1.375207 1.905505 15 C 3.723410 3.689830 2.415123 2.490185 2.933924 16 C 3.612262 2.338420 3.611567 2.802333 3.143168 17 C 4.723009 1.343215 4.000011 4.126660 4.357127 18 C 5.640483 2.402911 3.561379 5.045277 5.310724 19 C 5.841324 3.592408 2.339892 4.874624 5.120015 20 C 5.124040 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871796 3.226404 2.398683 3.203570 22 C 1.742228 5.013254 4.640094 2.912947 3.868754 23 C 1.714196 6.004408 7.031336 4.523096 5.440828 24 C 2.542474 6.113690 6.599131 4.952428 5.915336 25 C 3.988977 7.097607 7.631182 6.409297 7.373584 26 C 4.704853 8.064023 8.979231 7.375096 8.331319 27 C 6.080096 9.111195 10.010572 8.709550 9.670588 28 C 6.765939 9.304881 9.876305 9.180385 10.144120 29 C 6.299483 8.492239 8.674906 8.434116 9.383751 30 C 4.982983 7.359423 7.469336 7.048863 7.997743 31 C 8.196719 10.547195 11.126960 10.608471 11.571623 32 H 7.363216 6.708856 5.453299 4.593670 3.651290 33 H 7.417432 7.262114 2.767173 4.940257 4.603737 34 H 3.020717 2.591199 4.492903 2.425331 2.778139 35 H 6.284630 2.660848 4.490306 6.026047 6.335022 36 H 3.733010 5.617671 2.997754 3.325844 4.055210 37 H 2.445793 6.605362 8.070467 5.293637 6.157269 38 H 4.432118 8.173916 9.336193 7.230794 8.160581 39 H 6.776665 9.925307 11.031994 9.501242 10.452832 40 H 7.123161 8.895773 8.799688 9.049852 9.978338 41 H 4.920463 6.860526 6.531158 6.602168 7.519024 42 H 5.269986 6.508339 2.254661 3.352163 3.524780 43 H 4.697978 6.961976 3.828264 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173341 6.618577 6.149647 0.000000 10 N 15.666126 14.235515 13.682921 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805130 15.400701 12 C 1.323167 2.200120 1.340179 7.188398 14.596602 13 C 3.609618 2.432534 1.452940 4.917626 12.381944 14 C 4.478352 2.869642 2.437465 3.778631 11.382375 15 C 4.910970 3.726994 3.281247 3.577889 10.926548 16 C 5.526703 4.201879 4.193125 3.978206 11.036140 17 C 6.100651 5.144127 5.121243 4.764441 11.226513 18 C 6.362680 5.813255 5.490802 5.029006 11.068809 19 C 5.631275 5.336064 4.736710 4.990878 11.295108 20 C 4.745822 4.253242 3.528897 4.469123 11.370676 21 C 5.770393 4.327598 3.756789 2.409108 9.955506 22 C 7.078237 5.392278 5.045499 1.301669 8.877461 23 C 9.190058 7.256634 7.183270 2.307292 7.767108 24 C 9.293232 7.566118 7.257007 1.377055 6.865373 25 C 10.618421 8.979257 8.586956 2.459699 5.389592 26 C 11.799285 10.040436 9.745721 3.737190 4.831676 27 C 13.031529 11.342202 10.983331 4.876923 3.509229 28 C 13.201562 11.689190 11.194523 5.074810 2.595169 29 C 12.166219 10.800930 10.209808 4.230108 3.509801 30 C 10.840770 9.427496 8.869343 2.846612 4.832445 31 C 14.558937 13.095019 12.565345 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146883 33 H 2.151106 3.228110 2.128626 7.335952 14.520229 34 H 5.849473 4.196333 4.458593 4.074370 11.136461 35 H 7.391648 6.893295 6.574813 5.479044 10.800941 36 H 6.017839 4.873644 4.030568 2.576300 9.735624 37 H 10.051807 8.035419 8.076326 3.350236 7.729767 38 H 11.846154 9.956009 9.789013 4.091128 5.632953 39 H 13.942806 12.180176 11.882102 5.839034 3.491946 40 H 12.479173 11.273898 10.588509 4.862952 3.493083 41 H 10.062336 8.801786 8.150163 2.480964 5.648330 42 H 3.934215 3.308020 2.069235 4.966932 12.171477 43 H 4.155961 2.792341 2.085204 5.149545 12.512100 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612655 1.517840 0.000000 15 C 4.645640 4.114307 2.695744 1.577388 0.000000 16 C 5.022734 5.027744 3.891037 2.589657 1.476470 17 C 5.728350 5.713261 4.984773 3.826577 2.448482 18 C 6.292921 5.846760 5.306314 4.376083 2.812364 19 C 5.791595 4.944932 4.520747 3.905633 2.442101 20 C 4.865336 3.896876 3.187935 2.689687 1.467322 21 C 5.470358 4.785870 2.599132 1.467167 1.586473 22 C 6.606362 6.171984 3.887748 2.619463 2.679732 23 C 8.505347 8.404685 6.089231 4.792604 4.887778 24 C 8.791699 8.375987 6.050792 4.834703 4.713023 25 C 10.189125 9.646971 7.336461 6.189840 5.937985 26 C 11.279895 10.865245 8.500222 7.333213 7.179255 27 C 12.569533 12.058007 9.711223 8.584657 8.344787 28 C 12.872745 12.166304 9.906942 8.852478 8.463089 29 C 11.938170 11.099426 8.935721 7.939741 7.447825 30 C 10.575018 9.796145 7.606990 6.570268 6.118726 31 C 14.267806 13.502751 11.269008 10.247557 9.817087 32 H 1.080241 3.137409 4.463141 4.870755 5.412251 33 H 3.151316 1.079551 2.875801 4.062006 4.425172 34 H 5.110748 5.455514 4.160093 2.758282 2.217626 35 H 7.344684 6.893868 6.352799 5.386285 3.812876 36 H 5.942256 4.881176 2.756778 2.175344 2.211878 37 H 9.280251 9.329168 7.031022 5.733448 5.866066 38 H 11.216778 10.978727 8.584424 7.387143 7.378660 39 H 13.423795 12.994114 10.615889 9.476087 9.294650 40 H 12.359271 11.379021 9.330776 8.420100 7.826550 41 H 9.895974 8.990348 6.913075 5.949659 5.389081 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175885 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639087 3.741352 4.074380 3.659010 2.644539 22 C 3.098132 4.146479 4.665078 4.599598 3.857582 23 C 4.748968 5.607967 6.340015 6.639631 6.124036 24 C 4.809392 5.543629 5.970776 6.148825 5.719935 25 C 6.040911 6.588705 6.823541 7.025069 6.759294 26 C 7.158611 7.707383 8.051501 8.348659 8.088129 27 C 8.344260 8.780529 8.990137 9.289443 9.131959 28 C 8.571398 8.888103 8.870716 9.091444 9.043090 29 C 7.672964 7.947804 7.781637 7.900388 7.884185 30 C 6.366466 6.747115 6.681456 6.777185 6.654634 31 C 9.926288 10.165963 10.063016 10.287617 10.314560 32 H 5.547571 6.175073 6.865743 6.523158 5.705491 33 H 5.512926 6.113392 6.001604 4.919216 3.920744 34 H 1.082050 2.112245 3.396710 3.865779 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395215 4.393314 3.715562 2.709085 37 H 5.579842 6.384201 7.203223 7.608189 7.135640 38 H 7.262637 7.902397 8.425958 8.776090 8.434432 39 H 9.230045 9.676628 9.957059 10.306622 10.140543 40 H 8.130048 8.300070 7.946948 7.990517 8.072017 41 H 5.773638 6.113674 5.893134 5.864569 5.763491 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872685 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028387 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950446 3.765428 2.422063 30 C 5.133217 4.137154 3.768406 2.486316 1.400062 31 C 8.829854 7.727398 6.620193 5.705426 4.229637 32 H 6.295444 7.319362 9.048539 9.453888 10.879164 33 H 5.003014 6.456215 8.792539 8.603235 9.779524 34 H 2.953476 3.063025 4.299720 4.663284 5.987342 35 H 4.923417 5.325349 6.754659 6.300154 6.963814 36 H 1.085130 2.130258 4.480272 3.914136 4.953280 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288243 4.840317 2.737434 2.738096 2.162747 39 H 8.220321 6.865121 5.070723 4.653150 3.404464 40 H 6.953963 6.157771 5.889764 4.632822 3.404749 41 H 4.484966 3.744566 4.035311 2.679169 2.147681 42 H 2.758852 4.154233 6.485942 6.219241 7.373023 43 H 3.082916 4.120039 6.095584 6.159891 7.451870 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912828 13.227965 13.598334 12.712982 11.340640 33 H 11.050881 12.175501 12.169784 11.034509 9.786400 34 H 6.960529 8.219188 8.620544 7.867077 6.541892 35 H 8.145421 8.963247 8.751245 7.671474 6.704252 36 H 6.255149 7.325411 7.327914 6.258906 4.971232 37 H 2.922554 4.252529 5.282345 5.303575 4.304204 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613468 9.736079 9.783915 8.717549 7.449444 43 H 8.518507 9.747296 10.032396 9.151091 7.833143 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458539 4.166984 0.000000 34 H 10.006947 5.504093 6.080883 0.000000 35 H 9.853104 7.879710 6.995921 4.191209 0.000000 36 H 8.646051 6.865142 4.864159 3.963006 5.178559 37 H 6.621963 9.745312 9.770886 5.004832 7.558332 38 H 4.582936 11.781737 11.257359 6.905164 8.589671 39 H 2.675689 14.045563 13.147778 9.024549 9.917494 40 H 2.676309 13.174792 11.220729 8.448182 7.758580 41 H 4.595884 10.705686 8.914619 6.104842 5.946194 42 H 11.092782 5.195701 2.573314 4.785296 6.272446 43 H 11.397382 4.810911 3.530612 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591472 2.279711 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590747 6.321167 4.956572 4.303199 0.000000 41 H 4.194850 4.776303 4.296273 4.955355 2.475330 42 H 2.491768 7.491309 8.824400 10.690180 8.997809 43 H 3.227705 6.971434 8.519133 10.597567 9.609841 41 42 43 41 H 0.000000 42 H 6.657797 0.000000 43 H 7.235690 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258682 0.0643701 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8802539707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8461057698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2143 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2928 1785. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001319 -0.000000293 -0.000000075 2 9 -0.000000276 -0.000001671 -0.000000015 3 9 -0.000001146 0.000001244 0.000000181 4 8 0.000001095 0.000000604 0.000000018 5 1 0.000001227 0.000000840 -0.000000145 6 7 -0.000000039 0.000002002 0.000000057 7 7 0.000000668 0.000001391 -0.000000139 8 7 0.000000224 0.000001823 -0.000000037 9 7 0.000000079 -0.000000171 0.000000032 10 7 -0.000000896 -0.000001983 0.000000031 11 6 0.000000934 0.000001685 -0.000000099 12 6 -0.000000093 0.000002027 -0.000000202 13 6 0.000000177 0.000001650 0.000000033 14 6 0.000000338 0.000000969 -0.000000077 15 6 -0.000000300 0.000000171 0.000000043 16 6 0.000000001 -0.000000457 -0.000000058 17 6 -0.000000388 -0.000000993 0.000000062 18 6 -0.000001303 -0.000000810 0.000000198 19 6 -0.000001404 -0.000000277 0.000000267 20 6 -0.000001198 0.000000469 -0.000000129 21 6 0.000000002 0.000000572 0.000000058 22 6 0.000000330 0.000000119 -0.000000095 23 6 0.000001127 -0.000000681 -0.000000131 24 6 0.000000550 -0.000000595 0.000000010 25 6 0.000000169 -0.000000877 -0.000000026 26 6 0.000000575 -0.000001211 -0.000000109 27 6 0.000000297 -0.000001688 -0.000000095 28 6 -0.000000344 -0.000001463 -0.000000049 29 6 -0.000000734 -0.000001018 -0.000000004 30 6 -0.000000525 -0.000000861 0.000000048 31 6 -0.000000894 -0.000001578 0.000000424 32 1 0.000001045 0.000001451 -0.000000068 33 1 -0.000000713 0.000002354 0.000000055 34 1 0.000000602 -0.000000613 -0.000000076 35 1 -0.000001638 -0.000001336 0.000000165 36 1 -0.000000413 0.000000900 0.000000019 37 1 0.000001642 -0.000001050 -0.000000149 38 1 0.000001172 -0.000001256 -0.000000123 39 1 0.000000652 -0.000001771 -0.000000042 40 1 -0.000001413 -0.000001015 0.000000191 41 1 -0.000000896 -0.000000543 0.000000120 42 1 -0.000000303 0.000001912 0.000000014 43 1 0.000000690 0.000002028 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000117 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 124 180 DE= 5.14D-11 DEPred=-2.66D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00408 0.00694 0.00870 0.01116 0.01206 Eigenvalues --- 0.01302 0.01556 0.01626 0.01719 0.01828 Eigenvalues --- 0.01886 0.01957 0.02048 0.02075 0.02104 Eigenvalues --- 0.02134 0.02156 0.02168 0.02202 0.02213 Eigenvalues --- 0.02232 0.02247 0.02276 0.02364 0.02450 Eigenvalues --- 0.02529 0.02590 0.02617 0.02698 0.02916 Eigenvalues --- 0.03558 0.04274 0.05117 0.05342 0.05737 Eigenvalues --- 0.05901 0.06244 0.06703 0.07278 0.07799 Eigenvalues --- 0.08055 0.08467 0.09146 0.10259 0.12675 Eigenvalues --- 0.13337 0.14870 0.15738 0.15874 0.15970 Eigenvalues --- 0.16000 0.16006 0.16017 0.16052 0.16097 Eigenvalues --- 0.16723 0.17880 0.18399 0.20016 0.21313 Eigenvalues --- 0.21978 0.22536 0.22871 0.23108 0.23901 Eigenvalues --- 0.24254 0.24373 0.24587 0.24990 0.25017 Eigenvalues --- 0.25519 0.25697 0.26037 0.27263 0.28065 Eigenvalues --- 0.29047 0.29985 0.30843 0.31272 0.32452 Eigenvalues --- 0.32882 0.33275 0.34416 0.34821 0.35025 Eigenvalues --- 0.35081 0.35237 0.35286 0.35371 0.35425 Eigenvalues --- 0.35465 0.35510 0.35632 0.35792 0.35922 Eigenvalues --- 0.35991 0.36075 0.36699 0.40713 0.41661 Eigenvalues --- 0.42558 0.42624 0.43308 0.45864 0.46604 Eigenvalues --- 0.46739 0.47850 0.48463 0.48640 0.49973 Eigenvalues --- 0.50644 0.51323 0.51987 0.52550 0.53939 Eigenvalues --- 0.54883 0.56942 0.57845 0.58277 0.61347 Eigenvalues --- 0.64794 0.67526 1.28577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.15154503D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.07776341D-03 Quartic linear search produced a step of -0.85366. Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 -0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 -0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98083 0.00000 -0.00000 -0.00000 -0.00001 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 -0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 -0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 -0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 -0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 -0.00000 0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 0.00000 1.79424 A4 1.79371 -0.00000 -0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 -0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 -0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 -0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 -0.00000 0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 -0.00000 -0.00000 -0.00000 1.89025 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 -0.00000 -0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87529 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 -0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 -0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 -0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 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0.00000 0.00000 -0.03266 D40 -2.58361 -0.00000 -0.00000 -0.00000 -0.00001 -2.58362 D41 2.44270 0.00000 -0.00000 0.00000 0.00000 2.44270 D42 -0.10825 0.00000 -0.00000 -0.00000 -0.00001 -0.10826 D43 0.08116 -0.00000 0.00000 -0.00000 0.00000 0.08116 D44 2.67814 -0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 0.00000 0.00000 -0.00000 0.00000 -2.39967 D46 0.19731 0.00000 0.00000 0.00000 0.00000 0.19731 D47 -2.87510 -0.00000 -0.00001 -0.00001 -0.00002 -2.87512 D48 0.28284 -0.00000 -0.00001 -0.00001 -0.00002 0.28282 D49 -0.25399 -0.00000 -0.00000 -0.00001 -0.00001 -0.25400 D50 2.90395 -0.00000 -0.00000 -0.00001 -0.00001 2.90394 D51 2.30981 -0.00000 -0.00001 -0.00002 -0.00002 2.30979 D52 -0.81544 -0.00000 -0.00001 -0.00002 -0.00002 -0.81546 D53 0.02046 -0.00000 0.00001 0.00002 0.00003 0.02049 D54 3.06499 0.00000 0.00001 0.00002 0.00003 3.06501 D55 -2.55091 -0.00000 0.00000 0.00001 0.00001 -2.55089 D56 0.49362 0.00000 0.00001 0.00001 0.00001 0.49363 D57 1.17486 -0.00000 0.00001 0.00002 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0.00000 3.13399 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 -0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.476401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727196 5.241099 7.313605 2 9 0 -1.081368 8.017138 3.886898 3 9 0 3.942435 9.708328 4.066116 4 8 0 3.113873 5.632732 4.849613 5 1 0 3.282134 5.418397 3.910324 6 7 0 5.206267 7.486931 0.927405 7 7 0 4.349424 6.049170 2.434154 8 7 0 4.957295 7.084204 3.061995 9 7 0 2.067179 7.504678 8.473887 10 7 0 -0.540564 9.411096 15.373832 11 6 0 4.522839 6.339676 1.157291 12 6 0 5.457103 7.928630 2.149189 13 6 0 4.960865 7.154031 4.513252 14 6 0 3.562650 6.916484 5.053997 15 6 0 2.450271 8.030523 4.955635 16 6 0 1.092420 7.559613 4.617326 17 6 0 0.153105 8.435552 4.211295 18 6 0 0.395673 9.854130 4.353580 19 6 0 1.685384 10.264651 4.333166 20 6 0 2.693462 9.394604 4.472753 21 6 0 3.119535 7.537874 6.307035 22 6 0 2.338251 6.871704 7.369257 23 6 0 1.066912 5.465437 8.879543 24 6 0 1.346000 6.720207 9.346117 25 6 0 0.942466 7.281832 10.650002 26 6 0 0.409302 6.470508 11.659563 27 6 0 0.024140 7.012981 12.874864 28 6 0 0.174538 8.386486 13.099253 29 6 0 0.712717 9.206912 12.101784 30 6 0 1.092271 8.653150 10.889203 31 6 0 -0.220851 8.953109 14.357205 32 1 0 4.143363 5.700705 0.373304 33 1 0 5.982916 8.833413 2.414368 34 1 0 0.856109 6.508068 4.713465 35 1 0 -0.443190 10.491872 4.627537 36 1 0 3.765430 8.310134 6.711933 37 1 0 0.508850 4.673446 9.356961 38 1 0 0.301161 5.402506 11.506938 39 1 0 -0.386374 6.377571 13.651147 40 1 0 0.829855 10.270145 12.277767 41 1 0 1.509411 9.282304 10.112211 42 1 0 5.360745 8.120054 4.807267 43 1 0 5.603800 6.363912 4.908963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228455 0.000000 3 F 5.950597 5.303851 0.000000 4 O 2.854383 4.920595 4.232123 0.000000 5 H 3.745876 5.078795 4.343245 0.978016 0.000000 6 N 7.611258 6.969510 4.047639 4.816626 4.108397 7 N 5.598044 5.956245 4.027204 2.744895 1.927708 8 N 5.648607 6.165734 2.987344 2.949670 2.510127 9 N 2.566248 5.587167 5.272675 4.211307 5.162828 10 N 9.354083 11.583835 12.167583 11.763933 12.726613 11 C 6.850014 6.455367 4.488423 4.014747 3.157102 12 C 6.914204 6.766023 3.022606 4.249020 3.759436 13 C 4.685925 6.135621 2.785958 2.416375 2.488792 14 C 3.358814 4.913294 2.985722 1.375207 1.905504 15 C 3.723405 3.689831 2.415124 2.490183 2.933918 16 C 3.612252 2.338420 3.611564 2.802338 3.143168 17 C 4.722988 1.343215 4.000007 4.126668 4.357136 18 C 5.640457 2.402911 3.561378 5.045281 5.310732 19 C 5.841304 3.592406 2.339892 4.874626 5.120019 20 C 5.124033 4.060785 1.350448 3.804005 4.058705 21 C 2.868269 4.871790 3.226415 2.398683 3.203569 22 C 1.742228 5.013246 4.640106 2.912945 3.868751 23 C 1.714195 6.004398 7.031347 4.523094 5.440824 24 C 2.542474 6.113691 6.599148 4.952426 5.915334 25 C 3.988977 7.097616 7.631203 6.409294 7.373582 26 C 4.704853 8.064024 8.979251 7.375093 8.331315 27 C 6.080096 9.111203 10.010594 8.709546 9.670585 28 C 6.765939 9.304903 9.876330 9.180382 10.144119 29 C 6.299484 8.492270 8.674933 8.434115 9.383750 30 C 4.982984 7.359450 7.469361 7.048862 7.997743 31 C 8.196720 10.547221 11.126987 10.608468 11.571622 32 H 7.363211 6.708875 5.453280 4.593670 3.651290 33 H 7.417438 7.262145 2.767184 4.940262 4.603742 34 H 3.020717 2.591201 4.492898 2.425334 2.778132 35 H 6.284596 2.660850 4.490306 6.026048 6.335029 36 H 3.733012 5.617661 2.997770 3.325845 4.055211 37 H 2.445793 6.605351 8.070476 5.293634 6.157266 38 H 4.432118 8.173904 9.336210 7.230790 8.160576 39 H 6.776665 9.925310 11.032015 9.501238 10.452828 40 H 7.123162 8.895814 8.799717 9.049852 9.978339 41 H 4.920464 6.860562 6.531185 6.602168 7.519025 42 H 5.269989 6.508339 2.254667 3.352163 3.524781 43 H 4.697986 6.961986 3.828269 2.595744 2.698410 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173345 6.618573 6.149645 0.000000 10 N 15.666133 14.235511 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805130 15.400704 12 C 1.323168 2.200120 1.340179 7.188402 14.596605 13 C 3.609618 2.432535 1.452941 4.917621 12.381932 14 C 4.478353 2.869639 2.437465 3.778630 11.382374 15 C 4.910971 3.726983 3.281243 3.577900 10.926569 16 C 5.526711 4.201874 4.193128 3.978220 11.036170 17 C 6.100677 5.144136 5.121256 4.764441 11.226536 18 C 6.362714 5.813266 5.490817 5.028995 11.068820 19 C 5.631302 5.336069 4.736721 4.990870 11.295118 20 C 4.745830 4.253237 3.528899 4.469130 11.370695 21 C 5.770396 4.327595 3.756789 2.409107 9.955505 22 C 7.078239 5.392274 5.045498 1.301669 8.877461 23 C 9.190060 7.256630 7.183269 2.307292 7.767109 24 C 9.293236 7.566113 7.257006 1.377055 6.865374 25 C 10.618425 8.979253 8.586953 2.459699 5.389593 26 C 11.799288 10.040431 9.745719 3.737191 4.831676 27 C 13.031533 11.342197 10.983328 4.876923 3.509229 28 C 13.201568 11.689186 11.194519 5.074810 2.595169 29 C 12.166226 10.800927 10.209805 4.230107 3.509801 30 C 10.840777 9.427493 8.869340 2.846610 4.832445 31 C 14.558943 13.095015 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146888 33 H 2.151106 3.228110 2.128626 7.335959 14.520234 34 H 5.849470 4.196319 4.458588 4.074395 11.136503 35 H 7.391686 6.893306 6.574828 5.479023 10.800945 36 H 6.017843 4.873643 4.030570 2.576295 9.735614 37 H 10.051808 8.035414 8.076325 3.350236 7.729769 38 H 11.846156 9.956004 9.789012 4.091130 5.632953 39 H 13.942809 12.180171 11.882099 5.839034 3.491947 40 H 12.479182 11.273895 10.588505 4.862951 3.493083 41 H 10.062344 8.801784 8.150160 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966926 12.171463 43 H 4.155960 2.792347 2.085205 5.149535 12.512075 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054502 3.612659 1.517840 0.000000 15 C 4.645634 4.114311 2.695741 1.577385 0.000000 16 C 5.022734 5.027756 3.891039 2.589659 1.476471 17 C 5.728368 5.713286 4.984779 3.826580 2.448482 18 C 6.292944 5.846791 5.306318 4.376082 2.812363 19 C 5.791611 4.944959 4.520748 3.905630 2.442099 20 C 4.865335 3.896889 3.187934 2.689686 1.467322 21 C 5.470357 4.785875 2.599132 1.467168 1.586474 22 C 6.606360 6.171988 3.887747 2.619463 2.679735 23 C 8.505346 8.404687 6.089229 4.792604 4.887781 24 C 8.791699 8.375991 6.050787 4.834703 4.713032 25 C 10.189126 9.646975 7.336454 6.189840 5.937999 26 C 11.279894 10.865249 8.500217 7.333212 7.179266 27 C 12.569533 12.058010 9.711215 8.584657 8.344801 28 C 12.872747 12.166308 9.906931 8.852477 8.463108 29 C 11.938173 11.099430 8.935708 7.939740 7.447847 30 C 10.575021 9.796149 7.606979 6.570267 6.118747 31 C 14.267809 13.502755 11.268996 10.247556 9.817107 32 H 1.080241 3.137409 4.463142 4.870753 5.412242 33 H 3.151316 1.079551 2.875800 4.062012 4.425183 34 H 5.110737 5.455516 4.160093 2.758284 2.217627 35 H 7.344711 6.893901 6.352799 5.386281 3.812874 36 H 5.942257 4.881182 2.756780 2.175346 2.211879 37 H 9.280249 9.329170 7.031021 5.733447 5.866068 38 H 11.216775 10.978730 8.584423 7.387143 7.378667 39 H 13.423794 12.994116 10.615883 9.476086 9.294662 40 H 12.359276 11.379025 9.330761 8.420099 7.826575 41 H 9.895979 8.990352 6.913062 5.949658 5.389106 42 H 4.146584 2.666704 1.086070 2.177751 2.915628 43 H 3.904370 3.175880 1.092814 2.119591 3.567144 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412433 1.446185 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741344 4.074365 3.658997 2.644537 22 C 3.098134 4.146469 4.665060 4.599584 3.857581 23 C 4.748970 5.607956 6.339995 6.639617 6.124036 24 C 4.809404 5.543627 5.970764 6.148816 5.719941 25 C 6.040929 6.588711 6.823535 7.025066 6.759305 26 C 7.158624 7.707382 8.051489 8.348652 8.088137 27 C 8.344277 8.780534 8.990131 9.289440 9.131971 28 C 8.571425 8.888120 8.870721 9.091449 9.043108 29 C 7.672997 7.947829 7.781650 7.900399 7.884205 30 C 6.366496 6.747136 6.681465 6.777193 6.654653 31 C 9.926317 10.165983 10.063025 10.287625 10.314579 32 H 5.547568 6.175088 6.865764 6.523172 5.705487 33 H 5.512942 6.113422 6.001640 4.919249 3.920764 34 H 1.082050 2.112246 3.396712 3.865778 3.430145 35 H 3.310037 2.181119 1.088788 2.160813 3.326641 36 H 3.477878 4.395203 4.393292 3.715543 2.709081 37 H 5.579844 6.384190 7.203203 7.608175 7.135640 38 H 7.262641 7.902386 8.425938 8.776077 8.434436 39 H 9.230059 9.676629 9.957049 10.306617 10.140553 40 H 8.130085 8.300103 7.946970 7.990535 8.072042 41 H 5.773674 6.113704 5.893151 5.864583 5.763513 42 H 4.309149 5.251117 5.278711 4.281629 2.975026 43 H 4.676249 5.872692 6.294018 5.558893 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475934 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492886 5.521990 4.950447 3.765428 2.422063 30 C 5.133216 4.137154 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295441 7.319359 9.048536 9.453887 10.879164 33 H 5.003022 6.456222 8.792545 8.603241 9.779530 34 H 2.953484 3.063039 4.299736 4.663310 5.987374 35 H 4.923396 5.325322 6.754629 6.300131 6.963798 36 H 1.085130 2.130257 4.480272 3.914132 4.953274 37 H 4.931802 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737432 2.738097 2.162747 39 H 8.220321 6.865122 5.070723 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035313 2.679169 2.147681 42 H 2.758851 4.154231 6.485940 6.219236 7.373015 43 H 3.082916 4.120038 6.095582 6.159882 7.451855 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912827 13.227965 13.598337 12.712987 11.340645 33 H 11.050887 12.175506 12.169789 11.034514 9.786405 34 H 6.960555 8.219218 8.620583 7.867120 6.541934 35 H 8.145397 8.963230 8.751241 7.671480 6.704253 36 H 6.255147 7.325407 7.327905 6.258894 4.971220 37 H 2.922553 4.252529 5.282346 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736071 9.783903 8.717534 7.449430 43 H 8.518496 9.747281 10.032375 9.151066 7.833121 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458544 4.166984 0.000000 34 H 10.006988 5.504077 6.080890 0.000000 35 H 9.853105 7.879736 6.995959 4.191211 0.000000 36 H 8.646042 6.865141 4.864167 3.963012 5.178530 37 H 6.621965 9.745308 9.770891 5.004846 7.558301 38 H 4.582936 11.781733 11.257365 6.905180 8.589637 39 H 2.675690 14.045561 13.147784 9.024576 9.917472 40 H 2.676309 13.174800 11.220734 8.448229 7.758597 41 H 4.595884 10.705693 8.914625 6.104888 5.946205 42 H 11.092768 5.195700 2.573313 4.785294 6.272439 43 H 11.397359 4.810917 3.530604 4.753901 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591474 2.279707 0.000000 39 H 8.314143 4.705901 2.453791 0.000000 40 H 6.590733 6.321170 4.956572 4.303198 0.000000 41 H 4.194834 4.776306 4.296273 4.955355 2.475330 42 H 2.491769 7.491309 8.824400 10.690175 8.997790 43 H 3.227706 6.971433 8.519129 10.597555 9.609812 41 42 43 41 H 0.000000 42 H 6.657780 0.000000 43 H 7.235664 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799445397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457963418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000007 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000010 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2849. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3330 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2849. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1767 1274. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001422 -0.000000349 0.000000025 2 9 -0.000000225 -0.000001666 0.000000104 3 9 -0.000001149 0.000001217 0.000000245 4 8 0.000001029 0.000000677 -0.000000094 5 1 0.000001205 0.000000758 -0.000000170 6 7 0.000000026 0.000002105 -0.000000122 7 7 0.000000898 0.000001463 -0.000000057 8 7 0.000000477 0.000001586 -0.000000147 9 7 0.000000000 -0.000000133 -0.000000046 10 7 -0.000001025 -0.000001922 0.000000105 11 6 0.000000708 0.000001642 0.000000016 12 6 -0.000000419 0.000002120 0.000000029 13 6 0.000000199 0.000001758 -0.000000087 14 6 0.000000498 0.000000915 -0.000000074 15 6 -0.000000461 0.000000403 0.000000350 16 6 0.000000056 -0.000000464 -0.000000034 17 6 -0.000000504 -0.000000968 -0.000000182 18 6 -0.000001295 -0.000000896 0.000000177 19 6 -0.000001429 -0.000000321 0.000000027 20 6 -0.000001139 0.000000530 0.000000023 21 6 0.000000080 0.000000531 -0.000000167 22 6 0.000000422 0.000000136 -0.000000011 23 6 0.000001061 -0.000000671 -0.000000149 24 6 0.000000538 -0.000000640 0.000000005 25 6 0.000000183 -0.000000886 -0.000000033 26 6 0.000000783 -0.000001285 0.000000036 27 6 0.000000326 -0.000001534 -0.000000045 28 6 -0.000000443 -0.000001380 0.000000074 29 6 -0.000000884 -0.000001081 0.000000070 30 6 -0.000000730 -0.000000742 0.000000019 31 6 -0.000000689 -0.000001771 0.000000045 32 1 0.000001028 0.000001464 -0.000000100 33 1 -0.000000705 0.000002364 0.000000025 34 1 0.000000553 -0.000000633 0.000000080 35 1 -0.000001656 -0.000001338 0.000000124 36 1 -0.000000298 0.000000795 0.000000049 37 1 0.000001633 -0.000001041 -0.000000143 38 1 0.000001288 -0.000001280 -0.000000086 39 1 0.000000725 -0.000001790 -0.000000055 40 1 -0.000001502 -0.000001017 0.000000125 41 1 -0.000000931 -0.000000532 0.000000099 42 1 -0.000000247 0.000001867 0.000000037 43 1 0.000000593 0.000002011 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000059 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 124 181 DE= -3.05D-11 DEPred=-1.48D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00424 0.00697 0.00878 0.01116 0.01294 Eigenvalues --- 0.01313 0.01554 0.01625 0.01724 0.01828 Eigenvalues --- 0.01891 0.01956 0.02054 0.02075 0.02104 Eigenvalues --- 0.02134 0.02156 0.02168 0.02202 0.02213 Eigenvalues --- 0.02230 0.02249 0.02277 0.02400 0.02458 Eigenvalues --- 0.02527 0.02591 0.02627 0.02697 0.02897 Eigenvalues --- 0.03545 0.04340 0.05006 0.05341 0.05771 Eigenvalues --- 0.05834 0.06297 0.06582 0.07147 0.07683 Eigenvalues --- 0.08235 0.08500 0.09142 0.10254 0.12682 Eigenvalues --- 0.13311 0.14858 0.15742 0.15874 0.15970 Eigenvalues --- 0.16000 0.16006 0.16016 0.16052 0.16096 Eigenvalues --- 0.16715 0.17857 0.18406 0.20049 0.21360 Eigenvalues --- 0.21977 0.22535 0.22871 0.23109 0.23901 Eigenvalues --- 0.24259 0.24368 0.24587 0.24990 0.25019 Eigenvalues --- 0.25506 0.25638 0.26030 0.27210 0.28018 Eigenvalues --- 0.28946 0.29979 0.30848 0.31257 0.32456 Eigenvalues --- 0.32877 0.33313 0.34422 0.34821 0.35025 Eigenvalues --- 0.35078 0.35237 0.35280 0.35369 0.35425 Eigenvalues --- 0.35462 0.35511 0.35632 0.35792 0.35886 Eigenvalues --- 0.35989 0.36075 0.36726 0.40647 0.41613 Eigenvalues --- 0.42559 0.42631 0.43362 0.45865 0.46602 Eigenvalues --- 0.46734 0.47855 0.48478 0.48640 0.49970 Eigenvalues --- 0.50643 0.51315 0.51912 0.52553 0.53779 Eigenvalues --- 0.54887 0.56953 0.57711 0.58263 0.61359 Eigenvalues --- 0.64811 0.67445 1.28597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-9.94909527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.24155907D-03 Quartic linear search produced a step of -0.21693. Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 0.00000 -0.00000 0.00000 -0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 0.00000 2.53257 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 -0.00000 0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 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0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.210870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727197 5.241096 7.313607 2 9 0 -1.081364 8.017140 3.886898 3 9 0 3.942440 9.708328 4.066125 4 8 0 3.113872 5.632730 4.849610 5 1 0 3.282133 5.418396 3.910321 6 7 0 5.206261 7.486937 0.927404 7 7 0 4.349422 6.049172 2.434150 8 7 0 4.957294 7.084204 3.061993 9 7 0 2.067181 7.504674 8.473887 10 7 0 -0.540569 9.411102 15.373827 11 6 0 4.522834 6.339682 1.157288 12 6 0 5.457099 7.928633 2.149188 13 6 0 4.960866 7.154027 4.513251 14 6 0 3.562652 6.916482 5.053997 15 6 0 2.450274 8.030522 4.955638 16 6 0 1.092423 7.559613 4.617328 17 6 0 0.153109 8.435552 4.211296 18 6 0 0.395677 9.854131 4.353582 19 6 0 1.685388 10.264651 4.333171 20 6 0 2.693465 9.394604 4.472758 21 6 0 3.119538 7.537870 6.307037 22 6 0 2.338253 6.871700 7.369258 23 6 0 1.066912 5.465435 8.879545 24 6 0 1.346001 6.720205 9.346117 25 6 0 0.942466 7.281831 10.650002 26 6 0 0.409307 6.470508 11.659566 27 6 0 0.024143 7.012982 12.874866 28 6 0 0.174535 8.386488 13.099251 29 6 0 0.712711 9.206914 12.101779 30 6 0 1.092265 8.653151 10.889200 31 6 0 -0.220855 8.953113 14.357202 32 1 0 4.143356 5.700712 0.373300 33 1 0 5.982912 8.833416 2.414369 34 1 0 0.856111 6.508068 4.713466 35 1 0 -0.443187 10.491872 4.627538 36 1 0 3.765435 8.310127 6.711935 37 1 0 0.508848 4.673445 9.356963 38 1 0 0.301172 5.402504 11.506944 39 1 0 -0.386367 6.377572 13.651151 40 1 0 0.829844 10.270148 12.277760 41 1 0 1.509402 9.282304 10.112206 42 1 0 5.360748 8.120048 4.807267 43 1 0 5.603800 6.363906 4.908958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228458 0.000000 3 F 5.950597 5.303852 0.000000 4 O 2.854387 4.920592 4.232124 0.000000 5 H 3.745880 5.078791 4.343247 0.978016 0.000000 6 N 7.611260 6.969501 4.047641 4.816625 4.108397 7 N 5.598048 5.956241 4.027208 2.744896 1.927709 8 N 5.648610 6.165730 2.987347 2.949671 2.510127 9 N 2.566248 5.587167 5.272670 4.211308 5.162829 10 N 9.354083 11.583831 12.167573 11.763935 12.726615 11 C 6.850017 6.455360 4.488426 4.014748 3.157102 12 C 6.914206 6.766016 3.022607 4.249019 3.759435 13 C 4.685927 6.135619 2.785959 2.416375 2.488792 14 C 3.358816 4.913294 2.985722 1.375207 1.905504 15 C 3.723407 3.689831 2.415124 2.490182 2.933918 16 C 3.612254 2.338420 3.611564 2.802336 3.143167 17 C 4.722991 1.343215 4.000008 4.126666 4.357133 18 C 5.640460 2.402911 3.561378 5.045280 5.310730 19 C 5.841306 3.592406 2.339892 4.874625 5.120018 20 C 5.124034 4.060785 1.350448 3.804005 4.058706 21 C 2.868269 4.871791 3.226413 2.398683 3.203569 22 C 1.742228 5.013247 4.640103 2.912946 3.868753 23 C 1.714196 6.004399 7.031345 4.523097 5.440828 24 C 2.542474 6.113691 6.599143 4.952428 5.915336 25 C 3.988977 7.097616 7.631197 6.409296 7.373584 26 C 4.704853 8.064027 8.979245 7.375095 8.331318 27 C 6.080096 9.111205 10.010587 8.709549 9.670588 28 C 6.765939 9.304900 9.876321 9.180384 10.144120 29 C 6.299483 8.492264 8.674923 8.434116 9.383751 30 C 4.982983 7.359443 7.469353 7.048863 7.997744 31 C 8.196720 10.547218 11.126977 10.608470 11.571624 32 H 7.363214 6.708868 5.453284 4.593671 3.651290 33 H 7.417439 7.262137 2.767182 4.940261 4.603741 34 H 3.020719 2.591200 4.492899 2.425332 2.778131 35 H 6.284600 2.660850 4.490306 6.026047 6.335027 36 H 3.733012 5.617663 2.997767 3.325845 4.055210 37 H 2.445793 6.605352 8.070474 5.293638 6.157270 38 H 4.432119 8.173911 9.336205 7.230793 8.160580 39 H 6.776666 9.925313 11.032009 9.501241 10.452831 40 H 7.123161 8.895804 8.799706 9.049852 9.978339 41 H 4.920463 6.860552 6.531176 6.602168 7.519025 42 H 5.269991 6.508339 2.254667 3.352163 3.524781 43 H 4.697988 6.961984 3.828269 2.595744 2.698408 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173344 6.618575 6.149646 0.000000 10 N 15.666129 14.235512 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400703 12 C 1.323168 2.200120 1.340179 7.188400 14.596602 13 C 3.609618 2.432535 1.452941 4.917622 12.381934 14 C 4.478353 2.869640 2.437466 3.778631 11.382374 15 C 4.910969 3.726984 3.281244 3.577898 10.926564 16 C 5.526707 4.201873 4.193126 3.978219 11.036165 17 C 6.100669 5.144133 5.121253 4.764441 11.226531 18 C 6.362706 5.813263 5.490815 5.028995 11.068813 19 C 5.631296 5.336068 4.736719 4.990869 11.295110 20 C 4.745827 4.253238 3.528899 4.469127 11.370688 21 C 5.770395 4.327596 3.756790 2.409107 9.955504 22 C 7.078239 5.392276 5.045499 1.301669 8.877460 23 C 9.190061 7.256633 7.183272 2.307292 7.767109 24 C 9.293235 7.566116 7.257007 1.377055 6.865374 25 C 10.618424 8.979255 8.586954 2.459699 5.389593 26 C 11.799288 10.040434 9.745720 3.737191 4.831676 27 C 13.031532 11.342200 10.983329 4.876923 3.509229 28 C 13.201565 11.689187 11.194520 5.074810 2.595169 29 C 12.166223 10.800928 10.209805 4.230107 3.509801 30 C 10.840774 9.427493 8.869341 2.846611 4.832445 31 C 14.558940 13.095017 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146887 33 H 2.151106 3.228110 2.128626 7.335956 14.520229 34 H 5.849467 4.196318 4.458587 4.074394 11.136499 35 H 7.391677 6.893304 6.574825 5.479024 10.800939 36 H 6.017842 4.873643 4.030570 2.576295 9.735615 37 H 10.051810 8.035419 8.076328 3.350236 7.729769 38 H 11.846156 9.956007 9.789013 4.091129 5.632954 39 H 13.942809 12.180174 11.882100 5.839034 3.491947 40 H 12.479177 11.273895 10.588505 4.862951 3.493082 41 H 10.062340 8.801783 8.150160 2.480962 5.648330 42 H 3.934213 3.308020 2.069235 4.966928 12.171464 43 H 4.155961 2.792346 2.085205 5.149538 12.512080 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054503 3.612658 1.517840 0.000000 15 C 4.645633 4.114309 2.695741 1.577386 0.000000 16 C 5.022731 5.027752 3.891039 2.589658 1.476471 17 C 5.728362 5.713280 4.984778 3.826579 2.448482 18 C 6.292938 5.846784 5.306317 4.376082 2.812364 19 C 5.791608 4.944954 4.520749 3.905631 2.442099 20 C 4.865335 3.896886 3.187935 2.689687 1.467322 21 C 5.470357 4.785874 2.599133 1.467168 1.586474 22 C 6.606361 6.171988 3.887748 2.619464 2.679735 23 C 8.505348 8.404688 6.089232 4.792606 4.887781 24 C 8.791700 8.375990 6.050789 4.834704 4.713031 25 C 10.189126 9.646973 7.336456 6.189840 5.937997 26 C 11.279896 10.865248 8.500218 7.333213 7.179264 27 C 12.569534 12.058009 9.711217 8.584657 8.344799 28 C 12.872746 12.166305 9.906933 8.852478 8.463104 29 C 11.938172 11.099427 8.935711 7.939740 7.447842 30 C 10.575020 9.796147 7.606981 6.570267 6.118742 31 C 14.267808 13.502752 11.268998 10.247556 9.817103 32 H 1.080241 3.137408 4.463142 4.870753 5.412242 33 H 3.151316 1.079551 2.875800 4.062011 4.425180 34 H 5.110735 5.455513 4.160092 2.758284 2.217627 35 H 7.344704 6.893895 6.352799 5.386282 3.812874 36 H 5.942256 4.881180 2.756780 2.175345 2.211879 37 H 9.280253 9.329172 7.031024 5.733449 5.866068 38 H 11.216778 10.978729 8.584423 7.387144 7.378667 39 H 13.423796 12.994115 10.615884 9.476087 9.294661 40 H 12.359273 11.379022 9.330764 8.420098 7.826569 41 H 9.895976 8.990349 6.913065 5.949657 5.389099 42 H 4.146584 2.666703 1.086070 2.177751 2.915629 43 H 3.904370 3.175882 1.092813 2.119591 3.567144 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741346 4.074367 3.658998 2.644537 22 C 3.098134 4.146470 4.665061 4.599584 3.857581 23 C 4.748971 5.607957 6.339996 6.639616 6.124035 24 C 4.809403 5.543627 5.970763 6.148814 5.719939 25 C 6.040928 6.588710 6.823533 7.025062 6.759301 26 C 7.158625 7.707384 8.051490 8.348650 8.088134 27 C 8.344277 8.780535 8.990130 9.289437 9.131966 28 C 8.571421 8.888117 8.870716 9.091443 9.043101 29 C 7.672991 7.947822 7.781642 7.900391 7.884197 30 C 6.366490 6.747130 6.681458 6.777185 6.654646 31 C 9.926313 10.165979 10.063019 10.287618 10.314572 32 H 5.547565 6.175082 6.865758 6.523169 5.705487 33 H 5.512938 6.113415 6.001633 4.919243 3.920760 34 H 1.082050 2.112246 3.396712 3.865778 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477879 4.395206 4.393296 3.715546 2.709081 37 H 5.579844 6.384191 7.203203 7.608174 7.135639 38 H 7.262644 7.902391 8.425942 8.776078 8.434435 39 H 9.230059 9.676631 9.957050 10.306614 10.140549 40 H 8.130078 8.300094 7.946959 7.990524 8.072032 41 H 5.773666 6.113694 5.893141 5.864573 5.763504 42 H 4.309149 5.251118 5.278713 4.281631 2.975027 43 H 4.676248 5.872691 6.294018 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137154 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295441 7.319360 9.048539 9.453889 10.879165 33 H 5.003020 6.456221 8.792545 8.603240 9.779527 34 H 2.953483 3.063039 4.299737 4.663309 5.987372 35 H 4.923399 5.325325 6.754630 6.300132 6.963797 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737434 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219238 7.373017 43 H 3.082917 4.120040 6.095586 6.159885 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912829 13.227967 13.598337 12.712985 11.340643 33 H 11.050885 12.175504 12.169785 11.034511 9.786402 34 H 6.960557 8.219219 8.620580 7.867115 6.541929 35 H 8.145399 8.963230 8.751237 7.671473 6.704246 36 H 6.255146 7.325406 7.327906 6.258896 4.971221 37 H 2.922554 4.252530 5.282346 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736072 9.783905 8.717536 7.449432 43 H 8.518499 9.747284 10.032380 9.151072 7.833127 31 32 33 34 35 31 C 0.000000 32 H 15.005797 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006985 5.504075 6.080886 0.000000 35 H 9.853100 7.879729 6.995952 4.191211 0.000000 36 H 8.646042 6.865141 4.864165 3.963012 5.178535 37 H 6.621965 9.745312 9.770892 5.004847 7.558302 38 H 4.582937 11.781737 11.257363 6.905184 8.589643 39 H 2.675690 14.045563 13.147781 9.024577 9.917474 40 H 2.676309 13.174796 11.220730 8.448223 7.758586 41 H 4.595884 10.705690 8.914621 6.104881 5.946195 42 H 11.092770 5.195700 2.573313 4.785294 6.272441 43 H 11.397364 4.810916 3.530606 4.753899 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591472 2.279710 0.000000 39 H 8.314142 4.705902 2.453791 0.000000 40 H 6.590735 6.321169 4.956572 4.303199 0.000000 41 H 4.194837 4.776304 4.296273 4.955355 2.475330 42 H 2.491769 7.491311 8.824399 10.690175 8.997793 43 H 3.227706 6.971437 8.519130 10.597557 9.609819 41 42 43 41 H 0.000000 42 H 6.657783 0.000000 43 H 7.235671 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799643013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458160990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1169 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2832 1362. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001359 -0.000000292 -0.000000126 2 9 -0.000000192 -0.000001642 0.000000086 3 9 -0.000001203 0.000001132 0.000000130 4 8 0.000001098 0.000000578 -0.000000089 5 1 0.000001198 0.000000779 -0.000000088 6 7 0.000000210 0.000001991 -0.000000108 7 7 0.000000877 0.000001649 -0.000000048 8 7 0.000000244 0.000001714 -0.000000084 9 7 0.000000049 -0.000000082 0.000000007 10 7 -0.000000977 -0.000001955 0.000000261 11 6 0.000000624 0.000001441 -0.000000050 12 6 -0.000000339 0.000002129 0.000000191 13 6 0.000000207 0.000001803 -0.000000133 14 6 0.000000363 0.000000887 -0.000000189 15 6 -0.000000331 0.000000426 0.000000348 16 6 0.000000026 -0.000000507 -0.000000087 17 6 -0.000000571 -0.000001090 -0.000000095 18 6 -0.000001238 -0.000000718 0.000000208 19 6 -0.000001544 -0.000000273 0.000000006 20 6 -0.000001015 0.000000502 0.000000062 21 6 0.000000070 0.000000490 -0.000000155 22 6 0.000000381 0.000000077 -0.000000007 23 6 0.000001176 -0.000000718 -0.000000139 24 6 0.000000516 -0.000000612 -0.000000064 25 6 0.000000189 -0.000000876 -0.000000045 26 6 0.000000572 -0.000001252 -0.000000006 27 6 0.000000317 -0.000001349 0.000000011 28 6 -0.000000449 -0.000001371 0.000000217 29 6 -0.000000889 -0.000001174 0.000000223 30 6 -0.000000569 -0.000000727 0.000000093 31 6 -0.000000647 -0.000001857 -0.000000359 32 1 0.000001052 0.000001428 -0.000000129 33 1 -0.000000694 0.000002355 0.000000029 34 1 0.000000568 -0.000000620 0.000000049 35 1 -0.000001645 -0.000001360 0.000000198 36 1 -0.000000371 0.000000881 0.000000053 37 1 0.000001655 -0.000001048 -0.000000141 38 1 0.000001206 -0.000001282 -0.000000135 39 1 0.000000683 -0.000001773 -0.000000104 40 1 -0.000001426 -0.000001055 0.000000141 41 1 -0.000000894 -0.000000542 0.000000101 42 1 -0.000000263 0.000001885 0.000000039 43 1 0.000000616 0.000002029 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002355 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000086 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 124 182 DE= 4.55D-13 DEPred=-1.21D-11 R=-3.76D-02 Trust test=-3.76D-02 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00398 0.00690 0.00872 0.01110 0.01208 Eigenvalues --- 0.01303 0.01561 0.01622 0.01727 0.01829 Eigenvalues --- 0.01888 0.01958 0.02051 0.02075 0.02104 Eigenvalues --- 0.02134 0.02156 0.02168 0.02202 0.02213 Eigenvalues --- 0.02234 0.02248 0.02275 0.02357 0.02457 Eigenvalues --- 0.02528 0.02592 0.02632 0.02698 0.02903 Eigenvalues --- 0.03568 0.04310 0.05193 0.05329 0.05782 Eigenvalues --- 0.05967 0.06242 0.06727 0.07321 0.07873 Eigenvalues --- 0.08066 0.08482 0.09145 0.10257 0.12669 Eigenvalues --- 0.13347 0.14860 0.15738 0.15875 0.15970 Eigenvalues --- 0.16000 0.16006 0.16016 0.16051 0.16096 Eigenvalues --- 0.16708 0.17870 0.18394 0.20007 0.21341 Eigenvalues --- 0.21978 0.22537 0.22870 0.23112 0.23901 Eigenvalues --- 0.24250 0.24362 0.24587 0.24991 0.25016 Eigenvalues --- 0.25495 0.25721 0.26027 0.27218 0.28019 Eigenvalues --- 0.29108 0.30038 0.30870 0.31271 0.32448 Eigenvalues --- 0.32948 0.33350 0.34430 0.34825 0.35025 Eigenvalues --- 0.35085 0.35239 0.35304 0.35374 0.35425 Eigenvalues --- 0.35479 0.35510 0.35635 0.35791 0.35952 Eigenvalues --- 0.35990 0.36078 0.36714 0.40647 0.41839 Eigenvalues --- 0.42556 0.42681 0.43527 0.45870 0.46601 Eigenvalues --- 0.46731 0.47858 0.48489 0.48644 0.49970 Eigenvalues --- 0.50665 0.51362 0.51968 0.52554 0.53895 Eigenvalues --- 0.54886 0.56959 0.57894 0.58295 0.61346 Eigenvalues --- 0.64835 0.67619 1.28624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.12849972D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.97750296D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 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0.00000 2.09528 A7 2.27722 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89025 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90539 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87529 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 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0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.400624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727196 5.241102 7.313605 2 9 0 -1.081370 8.017133 3.886893 3 9 0 3.942432 9.708329 4.066113 4 8 0 3.113871 5.632736 4.849613 5 1 0 3.282132 5.418400 3.910324 6 7 0 5.206277 7.486924 0.927405 7 7 0 4.349427 6.049169 2.434156 8 7 0 4.957295 7.084205 3.061995 9 7 0 2.067178 7.504681 8.473887 10 7 0 -0.540556 9.411087 15.373840 11 6 0 4.522847 6.339670 1.157293 12 6 0 5.457106 7.928629 2.149189 13 6 0 4.960862 7.154035 4.513252 14 6 0 3.562648 6.916489 5.053997 15 6 0 2.450267 8.030526 4.955636 16 6 0 1.092417 7.559614 4.617327 17 6 0 0.153102 8.435550 4.211288 18 6 0 0.395668 9.854129 4.353568 19 6 0 1.685379 10.264650 4.333153 20 6 0 2.693458 9.394606 4.472748 21 6 0 3.119532 7.537879 6.307035 22 6 0 2.338250 6.871708 7.369257 23 6 0 1.066912 5.465439 8.879544 24 6 0 1.345999 6.720209 9.346117 25 6 0 0.942465 7.281833 10.650003 26 6 0 0.409295 6.470509 11.659561 27 6 0 0.024134 7.012979 12.874863 28 6 0 0.174540 8.386483 13.099257 29 6 0 0.712726 9.206910 12.101791 30 6 0 1.092278 8.653150 10.889209 31 6 0 -0.220845 8.953104 14.357211 32 1 0 4.143375 5.700695 0.373307 33 1 0 5.982918 8.833412 2.414367 34 1 0 0.856105 6.508070 4.713473 35 1 0 -0.443196 10.491871 4.627523 36 1 0 3.765428 8.310138 6.711932 37 1 0 0.508851 4.673448 9.356962 38 1 0 0.301149 5.402508 11.506932 39 1 0 -0.386384 6.377569 13.651144 40 1 0 0.829870 10.270141 12.277779 41 1 0 1.509422 9.282304 10.112220 42 1 0 5.360743 8.120058 4.807266 43 1 0 5.603797 6.363917 4.908966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228455 0.000000 3 F 5.950596 5.303852 0.000000 4 O 2.854382 4.920592 4.232121 0.000000 5 H 3.745875 5.078790 4.343243 0.978016 0.000000 6 N 7.611259 6.969519 4.047645 4.816627 4.108398 7 N 5.598043 5.956247 4.027205 2.744895 1.927709 8 N 5.648606 6.165735 2.987344 2.949670 2.510128 9 N 2.566248 5.587170 5.272677 4.211307 5.162828 10 N 9.354082 11.583847 12.167589 11.763933 12.726613 11 C 6.850014 6.455374 4.488427 4.014748 3.157102 12 C 6.914204 6.766027 3.022609 4.249020 3.759436 13 C 4.685924 6.135621 2.785956 2.416375 2.488793 14 C 3.358814 4.913294 2.985720 1.375208 1.905505 15 C 3.723404 3.689831 2.415125 2.490183 2.933919 16 C 3.612251 2.338420 3.611564 2.802337 3.143167 17 C 4.722990 1.343215 4.000008 4.126667 4.357132 18 C 5.640462 2.402911 3.561379 5.045280 5.310728 19 C 5.841307 3.592406 2.339892 4.874623 5.120014 20 C 5.124034 4.060786 1.350448 3.804004 4.058704 21 C 2.868269 4.871791 3.226414 2.398683 3.203569 22 C 1.742228 5.013248 4.640106 2.912944 3.868751 23 C 1.714195 6.004399 7.031347 4.523093 5.440823 24 C 2.542474 6.113694 6.599149 4.952425 5.915333 25 C 3.988977 7.097622 7.631206 6.409294 7.373581 26 C 4.704852 8.064024 8.979253 7.375092 8.331314 27 C 6.080095 9.111205 10.010597 8.709545 9.670584 28 C 6.765939 9.304912 9.876335 9.180382 10.144118 29 C 6.299484 8.492284 8.674938 8.434115 9.383751 30 C 4.982985 7.359463 7.469366 7.048862 7.997744 31 C 8.196719 10.547232 11.126992 10.608468 11.571622 32 H 7.363212 6.708885 5.453285 4.593672 3.651291 33 H 7.417438 7.262149 2.767187 4.940262 4.603742 34 H 3.020711 2.591200 4.492899 2.425335 2.778135 35 H 6.284601 2.660851 4.490306 6.026047 6.335026 36 H 3.733012 5.617664 2.997770 3.325845 4.055211 37 H 2.445793 6.605353 8.070476 5.293633 6.157264 38 H 4.432116 8.173899 9.336211 7.230789 8.160574 39 H 6.776664 9.925309 11.032018 9.501236 10.452826 40 H 7.123162 8.895833 8.799724 9.049852 9.978340 41 H 4.920466 6.860580 6.531191 6.602169 7.519027 42 H 5.269989 6.508341 2.254666 3.352163 3.524782 43 H 4.697982 6.961984 3.828267 2.595743 2.698410 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354616 0.000000 9 N 8.173350 6.618575 6.149646 0.000000 10 N 15.666140 14.235513 13.682918 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400710 12 C 1.323168 2.200120 1.340179 7.188404 14.596610 13 C 3.609618 2.432535 1.452941 4.917620 12.381932 14 C 4.478356 2.869640 2.437466 3.778631 11.382375 15 C 4.910981 3.726989 3.281248 3.577899 10.926570 16 C 5.526721 4.201879 4.193131 3.978220 11.036173 17 C 6.100685 5.144138 5.121257 4.764447 11.226548 18 C 6.362720 5.813267 5.490818 5.029004 11.068839 19 C 5.631306 5.336068 4.736719 4.990879 11.295136 20 C 4.745837 4.253239 3.528900 4.469134 11.370704 21 C 5.770400 4.327596 3.756791 2.409108 9.955506 22 C 7.078243 5.392275 5.045499 1.301669 8.877461 23 C 9.190062 7.256629 7.183269 2.307292 7.767108 24 C 9.293240 7.566114 7.257006 1.377055 6.865373 25 C 10.618430 8.979254 8.586954 2.459699 5.389592 26 C 11.799292 10.040431 9.745720 3.737192 4.831675 27 C 13.031538 11.342198 10.983329 4.876924 3.509228 28 C 13.201574 11.689187 11.194521 5.074810 2.595169 29 C 12.166234 10.800930 10.209807 4.230108 3.509801 30 C 10.840785 9.427495 8.869342 2.846611 4.832445 31 C 14.558950 13.095017 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146895 33 H 2.151106 3.228110 2.128626 7.335962 14.520239 34 H 5.849483 4.196328 4.458595 4.074389 11.136498 35 H 7.391692 6.893307 6.574828 5.479033 10.800968 36 H 6.017846 4.873644 4.030570 2.576296 9.735616 37 H 10.051809 8.035413 8.076324 3.350236 7.729768 38 H 11.846158 9.956003 9.789012 4.091131 5.632952 39 H 13.942813 12.180171 11.882100 5.839035 3.491945 40 H 12.479191 11.273899 10.588507 4.862951 3.493083 41 H 10.062353 8.801787 8.150162 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966927 12.171465 43 H 4.155958 2.792346 2.085205 5.149533 12.512071 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054505 3.612660 1.517839 0.000000 15 C 4.645642 4.114317 2.695743 1.577386 0.000000 16 C 5.022743 5.027761 3.891040 2.589659 1.476471 17 C 5.728374 5.713290 4.984779 3.826579 2.448482 18 C 6.292949 5.846793 5.306317 4.376082 2.812364 19 C 5.791613 4.944959 4.520747 3.905629 2.442099 20 C 4.865341 3.896892 3.187934 2.689685 1.467323 21 C 5.470360 4.785877 2.599132 1.467168 1.586473 22 C 6.606363 6.171990 3.887746 2.619463 2.679734 23 C 8.505347 8.404688 6.089229 4.792604 4.887780 24 C 8.791702 8.375993 6.050787 4.834703 4.713031 25 C 10.189129 9.646977 7.336454 6.189840 5.937999 26 C 11.279896 10.865251 8.500217 7.333212 7.179264 27 C 12.569535 12.058013 9.711216 8.584657 8.344800 28 C 12.872752 12.166311 9.906931 8.852478 8.463109 29 C 11.938180 11.099434 8.935708 7.939741 7.447850 30 C 10.575027 9.796153 7.606978 6.570268 6.118749 31 C 14.267813 13.502759 11.268996 10.247557 9.817108 32 H 1.080241 3.137409 4.463142 4.870756 5.412252 33 H 3.151316 1.079551 2.875800 4.062013 4.425189 34 H 5.110750 5.455524 4.160095 2.758285 2.217627 35 H 7.344716 6.893904 6.352799 5.386281 3.812873 36 H 5.942259 4.881183 2.756779 2.175345 2.211879 37 H 9.280249 9.329170 7.031020 5.733447 5.866067 38 H 11.216775 10.978731 8.584424 7.387143 7.378664 39 H 13.423796 12.994119 10.615884 9.476087 9.294660 40 H 12.359284 11.379030 9.330760 8.420100 7.826579 41 H 9.895986 8.990357 6.913061 5.949659 5.389109 42 H 4.146584 2.666704 1.086070 2.177751 2.915630 43 H 3.904368 3.175880 1.092813 2.119590 3.567144 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783806 2.389211 1.353624 0.000000 20 C 2.439555 2.727922 2.346317 1.338912 0.000000 21 C 2.639087 3.741347 4.074369 3.659000 2.644538 22 C 3.098134 4.146474 4.665066 4.599589 3.857584 23 C 4.748969 5.607960 6.340002 6.639622 6.124039 24 C 4.809404 5.543633 5.970773 6.148824 5.719945 25 C 6.040930 6.588718 6.823547 7.025077 6.759310 26 C 7.158622 7.707385 8.051497 8.348661 8.088141 27 C 8.344276 8.780539 8.990142 9.289451 9.131976 28 C 8.571427 8.888131 8.870737 9.091464 9.043115 29 C 7.673002 7.947843 7.781670 7.900418 7.884214 30 C 6.366501 6.747150 6.681484 6.777210 6.654661 31 C 9.926320 10.165995 10.063042 10.287642 10.314587 32 H 5.547578 6.175096 6.865770 6.523175 5.705493 33 H 5.512947 6.113426 6.001643 4.919250 3.920767 34 H 1.082050 2.112245 3.396711 3.865777 3.430146 35 H 3.310037 2.181119 1.088788 2.160813 3.326641 36 H 3.477879 4.395207 4.393298 3.715549 2.709084 37 H 5.579843 6.384193 7.203209 7.608180 7.135642 38 H 7.262636 7.902385 8.425942 8.776082 8.434438 39 H 9.230056 9.676632 9.957057 10.306626 10.140556 40 H 8.130093 8.300121 7.946994 7.990557 8.072052 41 H 5.773682 6.113722 5.893175 5.864604 5.763523 42 H 4.309151 5.251119 5.278713 4.281630 2.975027 43 H 4.676248 5.872691 6.294018 5.558892 4.224386 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588832 2.539547 1.475934 0.000000 26 C 6.093783 4.721073 3.028386 2.508343 1.400615 27 C 7.279655 5.973842 4.409631 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270228 2.794424 29 C 6.492887 5.521990 4.950447 3.765429 2.422063 30 C 5.133216 4.137154 3.768408 2.486316 1.400062 31 C 8.829854 7.727398 6.620194 5.705426 4.229637 32 H 6.295445 7.319363 9.048538 9.453891 10.879169 33 H 5.003024 6.456224 8.792546 8.603244 9.779533 34 H 2.953481 3.063034 4.299728 4.663303 5.987367 35 H 4.923399 5.325329 6.754637 6.300142 6.963812 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288245 4.840319 2.737430 2.738096 2.162748 39 H 8.220322 6.865122 5.070721 4.653150 3.404464 40 H 6.953962 6.157771 5.889766 4.632822 3.404749 41 H 4.484964 3.744566 4.035314 2.679170 2.147681 42 H 2.758852 4.154231 6.485941 6.219237 7.373016 43 H 3.082914 4.120035 6.095579 6.159879 7.451852 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425928 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912829 13.227968 13.598343 12.712995 11.340652 33 H 11.050891 12.175511 12.169794 11.034519 9.786410 34 H 6.960545 8.219209 8.620577 7.867118 6.541932 35 H 8.145407 8.963242 8.751260 7.671504 6.704274 36 H 6.255149 7.325409 7.327907 6.258895 4.971221 37 H 2.922551 4.252528 5.282346 5.303577 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736074 9.783905 8.717534 7.449430 43 H 8.518494 9.747279 10.032372 9.151062 7.833116 31 32 33 34 35 31 C 0.000000 32 H 15.005804 0.000000 33 H 13.458549 4.166984 0.000000 34 H 10.006983 5.504093 6.080897 0.000000 35 H 9.853126 7.879743 6.995961 4.191210 0.000000 36 H 8.646044 6.865144 4.864169 3.963010 5.178536 37 H 6.621964 9.745309 9.770892 5.004839 7.558309 38 H 4.582936 11.781733 11.257369 6.905168 8.589642 39 H 2.675689 14.045562 13.147788 9.024565 9.917482 40 H 2.676309 13.174809 11.220739 8.448230 7.758626 41 H 4.595884 10.705702 8.914629 6.104889 5.946232 42 H 11.092769 5.195700 2.573314 4.785296 6.272440 43 H 11.397355 4.810914 3.530604 4.753901 7.327028 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591477 2.279702 0.000000 39 H 8.314146 4.705898 2.453791 0.000000 40 H 6.590733 6.321171 4.956571 4.303198 0.000000 41 H 4.194833 4.776308 4.296273 4.955355 2.475330 42 H 2.491769 7.491308 8.824403 10.690178 8.997790 43 H 3.227703 6.971429 8.519128 10.597553 9.609806 41 42 43 41 H 0.000000 42 H 6.657779 0.000000 43 H 7.235658 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8794877704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8453395914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000003 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2703 2502. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001411 -0.000000316 -0.000000023 2 9 -0.000000323 -0.000001687 -0.000000035 3 9 -0.000001092 0.000001251 0.000000126 4 8 0.000001061 0.000000732 -0.000000074 5 1 0.000001290 0.000000811 -0.000000094 6 7 -0.000000264 0.000002083 0.000000097 7 7 0.000000754 0.000001237 -0.000000182 8 7 0.000000283 0.000001857 0.000000089 9 7 0.000000122 -0.000000192 0.000000020 10 7 -0.000000962 -0.000001946 -0.000000013 11 6 0.000000950 0.000001774 -0.000000136 12 6 0.000000011 0.000001973 -0.000000360 13 6 0.000000112 0.000001709 0.000000089 14 6 0.000000177 0.000000800 -0.000000133 15 6 -0.000000245 0.000000296 -0.000000032 16 6 -0.000000010 -0.000000445 -0.000000010 17 6 -0.000000285 -0.000000902 0.000000188 18 6 -0.000001390 -0.000001000 0.000000086 19 6 -0.000001577 0.000000049 0.000000161 20 6 -0.000001126 0.000000202 0.000000171 21 6 0.000000135 0.000000494 0.000000029 22 6 0.000000264 0.000000177 -0.000000113 23 6 0.000001115 -0.000000705 -0.000000172 24 6 0.000000527 -0.000000552 0.000000020 25 6 0.000000174 -0.000000851 -0.000000003 26 6 0.000000711 -0.000001240 -0.000000076 27 6 0.000000352 -0.000001697 -0.000000050 28 6 -0.000000367 -0.000001445 -0.000000091 29 6 -0.000000817 -0.000000989 -0.000000037 30 6 -0.000000614 -0.000000894 0.000000009 31 6 -0.000000859 -0.000001609 0.000000484 32 1 0.000001021 0.000001479 -0.000000050 33 1 -0.000000734 0.000002360 0.000000080 34 1 0.000000604 -0.000000577 -0.000000051 35 1 -0.000001596 -0.000001379 0.000000140 36 1 -0.000000374 0.000000857 0.000000040 37 1 0.000001625 -0.000001046 -0.000000155 38 1 0.000001247 -0.000001259 -0.000000086 39 1 0.000000693 -0.000001775 -0.000000025 40 1 -0.000001488 -0.000001002 0.000000161 41 1 -0.000000944 -0.000000526 0.000000092 42 1 -0.000000276 0.000001902 -0.000000000 43 1 0.000000701 0.000001992 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000074 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 124 183 DE= -4.00D-11 DEPred=-1.40D-11 R= 2.86D+00 Trust test= 2.86D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00405 0.00695 0.00873 0.01117 0.01256 Eigenvalues --- 0.01304 0.01565 0.01629 0.01733 0.01829 Eigenvalues --- 0.01888 0.01957 0.02050 0.02076 0.02104 Eigenvalues --- 0.02134 0.02156 0.02168 0.02202 0.02213 Eigenvalues --- 0.02233 0.02247 0.02278 0.02384 0.02454 Eigenvalues --- 0.02528 0.02591 0.02625 0.02698 0.02913 Eigenvalues --- 0.03569 0.04320 0.05143 0.05353 0.05770 Eigenvalues --- 0.05958 0.06287 0.06726 0.07331 0.07840 Eigenvalues --- 0.08089 0.08469 0.09146 0.10260 0.12661 Eigenvalues --- 0.13334 0.14873 0.15741 0.15875 0.15970 Eigenvalues --- 0.16000 0.16006 0.16016 0.16053 0.16097 Eigenvalues --- 0.16736 0.17872 0.18406 0.20016 0.21319 Eigenvalues --- 0.21978 0.22538 0.22871 0.23112 0.23901 Eigenvalues --- 0.24253 0.24369 0.24586 0.24992 0.25018 Eigenvalues --- 0.25546 0.25714 0.26036 0.27270 0.28057 Eigenvalues --- 0.29091 0.30016 0.30854 0.31314 0.32455 Eigenvalues --- 0.32933 0.33298 0.34422 0.34821 0.35029 Eigenvalues --- 0.35087 0.35238 0.35288 0.35371 0.35425 Eigenvalues --- 0.35467 0.35514 0.35634 0.35792 0.35942 Eigenvalues --- 0.35992 0.36075 0.36726 0.40683 0.41793 Eigenvalues --- 0.42561 0.42667 0.43375 0.45867 0.46607 Eigenvalues --- 0.46736 0.47854 0.48478 0.48641 0.49975 Eigenvalues --- 0.50667 0.51334 0.52013 0.52555 0.53976 Eigenvalues --- 0.54882 0.56952 0.57922 0.58338 0.61355 Eigenvalues --- 0.64812 0.67588 1.28603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.12408326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.04830883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.973051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727200 5.241092 7.313610 2 9 0 -1.081364 8.017132 3.886891 3 9 0 3.942438 9.708331 4.066138 4 8 0 3.113870 5.632731 4.849608 5 1 0 3.282132 5.418398 3.910318 6 7 0 5.206265 7.486941 0.927404 7 7 0 4.349424 6.049174 2.434148 8 7 0 4.957293 7.084207 3.061992 9 7 0 2.067182 7.504672 8.473889 10 7 0 -0.540565 9.411105 15.373827 11 6 0 4.522839 6.339684 1.157286 12 6 0 5.457099 7.928637 2.149189 13 6 0 4.960863 7.154029 4.513250 14 6 0 3.562650 6.916482 5.053997 15 6 0 2.450270 8.030523 4.955642 16 6 0 1.092421 7.559611 4.617330 17 6 0 0.153107 8.435548 4.211291 18 6 0 0.395672 9.854127 4.353574 19 6 0 1.685382 10.264650 4.333167 20 6 0 2.693461 9.394605 4.472762 21 6 0 3.119538 7.537868 6.307038 22 6 0 2.338254 6.871698 7.369259 23 6 0 1.066913 5.465433 8.879547 24 6 0 1.346001 6.720203 9.346119 25 6 0 0.942466 7.281831 10.650003 26 6 0 0.409299 6.470510 11.659564 27 6 0 0.024135 7.012985 12.874864 28 6 0 0.174537 8.386490 13.099252 29 6 0 0.712721 9.206913 12.101782 30 6 0 1.092275 8.653149 10.889203 31 6 0 -0.220852 8.953116 14.357202 32 1 0 4.143365 5.700714 0.373298 33 1 0 5.982910 8.833420 2.414371 34 1 0 0.856109 6.508067 4.713474 35 1 0 -0.443194 10.491867 4.627526 36 1 0 3.765436 8.310124 6.711936 37 1 0 0.508850 4.673443 9.356965 38 1 0 0.301155 5.402507 11.506940 39 1 0 -0.386382 6.377577 13.651147 40 1 0 0.829862 10.270146 12.277765 41 1 0 1.509418 9.282301 10.112211 42 1 0 5.360747 8.120049 4.807269 43 1 0 5.603797 6.363906 4.908956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228463 0.000000 3 F 5.950595 5.303855 0.000000 4 O 2.854390 4.920588 4.232123 0.000000 5 H 3.745884 5.078786 4.343249 0.978016 0.000000 6 N 7.611265 6.969502 4.047652 4.816627 4.108398 7 N 5.598053 5.956239 4.027215 2.744898 1.927710 8 N 5.648613 6.165727 2.987351 2.949671 2.510127 9 N 2.566248 5.587173 5.272662 4.211310 5.162831 10 N 9.354083 11.583839 12.167559 11.763937 12.726617 11 C 6.850024 6.455360 4.488437 4.014750 3.157104 12 C 6.914209 6.766014 3.022615 4.249020 3.759436 13 C 4.685928 6.135616 2.785958 2.416375 2.488791 14 C 3.358818 4.913291 2.985720 1.375207 1.905504 15 C 3.723408 3.689830 2.415124 2.490183 2.933921 16 C 3.612256 2.338420 3.611566 2.802334 3.143166 17 C 4.722996 1.343215 4.000010 4.126663 4.357129 18 C 5.640466 2.402911 3.561379 5.045278 5.310726 19 C 5.841311 3.592407 2.339892 4.874624 5.120016 20 C 5.124036 4.060786 1.350448 3.804004 4.058706 21 C 2.868270 4.871794 3.226408 2.398683 3.203569 22 C 1.742228 5.013252 4.640098 2.912948 3.868754 23 C 1.714196 6.004404 7.031340 4.523100 5.440831 24 C 2.542474 6.113697 6.599136 4.952431 5.915339 25 C 3.988977 7.097622 7.631187 6.409299 7.373586 26 C 4.704854 8.064028 8.979236 7.375099 8.331322 27 C 6.080097 9.111207 10.010576 8.709552 9.670591 28 C 6.765940 9.304907 9.876309 9.180386 10.144122 29 C 6.299484 8.492276 8.674910 8.434117 9.383752 30 C 4.982984 7.359456 7.469341 7.048864 7.997745 31 C 8.196720 10.547225 11.126964 10.608472 11.571626 32 H 7.363222 6.708869 5.453296 4.593673 3.651293 33 H 7.417441 7.262136 2.767188 4.940261 4.603741 34 H 3.020717 2.591200 4.492901 2.425332 2.778133 35 H 6.284608 2.660849 4.490306 6.026046 6.335024 36 H 3.733012 5.617668 2.997759 3.325844 4.055210 37 H 2.445793 6.605357 8.070470 5.293641 6.157274 38 H 4.432119 8.173908 9.336198 7.230798 8.160585 39 H 6.776666 9.925312 11.031999 9.501245 10.452835 40 H 7.123161 8.895820 8.799692 9.049852 9.978339 41 H 4.920463 6.860569 6.531163 6.602167 7.519025 42 H 5.269991 6.508340 2.254666 3.352163 3.524781 43 H 4.697986 6.961979 3.828269 2.595742 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173346 6.618578 6.149647 0.000000 10 N 15.666130 14.235515 13.682916 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188401 14.596601 13 C 3.609618 2.432535 1.452941 4.917622 12.381933 14 C 4.478355 2.869642 2.437466 3.778631 11.382373 15 C 4.910977 3.726991 3.281248 3.577895 10.926559 16 C 5.526713 4.201877 4.193128 3.978218 11.036163 17 C 6.100671 5.144132 5.121251 4.764446 11.226536 18 C 6.362705 5.813262 5.490813 5.029003 11.068820 19 C 5.631297 5.336068 4.736718 4.990874 11.295112 20 C 4.745833 4.253242 3.528901 4.469126 11.370683 21 C 5.770397 4.327598 3.756790 2.409107 9.955503 22 C 7.078243 5.392279 5.045501 1.301669 8.877460 23 C 9.190066 7.256638 7.183274 2.307292 7.767110 24 C 9.293239 7.566120 7.257009 1.377055 6.865374 25 C 10.618427 8.979258 8.586955 2.459699 5.389593 26 C 11.799292 10.040439 9.745723 3.737191 4.831676 27 C 13.031535 11.342204 10.983331 4.876923 3.509229 28 C 13.201566 11.689190 11.194520 5.074809 2.595169 29 C 12.166222 10.800929 10.209803 4.230106 3.509801 30 C 10.840775 9.427495 8.869339 2.846609 4.832445 31 C 14.558941 13.095019 12.565340 6.476609 1.159956 32 H 2.151139 2.100235 3.131391 8.554787 16.146891 33 H 2.151106 3.228110 2.128626 7.335956 14.520226 34 H 5.849477 4.196327 4.458592 4.074388 11.136493 35 H 7.391676 6.893302 6.574823 5.479035 10.800950 36 H 6.017843 4.873644 4.030569 2.576295 9.735614 37 H 10.051815 8.035424 8.076330 3.350236 7.729770 38 H 11.846162 9.956014 9.789018 4.091131 5.632954 39 H 13.942813 12.180179 11.882103 5.839034 3.491947 40 H 12.479176 11.273895 10.588501 4.862949 3.493083 41 H 10.062340 8.801783 8.150156 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966927 12.171462 43 H 4.155960 2.792344 2.085205 5.149537 12.512079 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612659 1.517840 0.000000 15 C 4.645641 4.114314 2.695743 1.577387 0.000000 16 C 5.022738 5.027755 3.891038 2.589657 1.476471 17 C 5.728364 5.713279 4.984776 3.826578 2.448482 18 C 6.292938 5.846783 5.306317 4.376082 2.812364 19 C 5.791609 4.944953 4.520749 3.905631 2.442100 20 C 4.865341 3.896889 3.187936 2.689687 1.467322 21 C 5.470360 4.785875 2.599132 1.467168 1.586473 22 C 6.606365 6.171989 3.887748 2.619464 2.679734 23 C 8.505354 8.404691 6.089233 4.792607 4.887780 24 C 8.791705 8.375992 6.050790 4.834705 4.713028 25 C 10.189131 9.646974 7.336456 6.189841 5.937993 26 C 11.279901 10.865250 8.500220 7.333215 7.179260 27 C 12.569538 12.058011 9.711219 8.584658 8.344794 28 C 12.872750 12.166304 9.906932 8.852478 8.463099 29 C 11.938174 11.099424 8.935707 7.939738 7.447838 30 C 10.575022 9.796145 7.606978 6.570266 6.118738 31 C 14.267811 13.502751 11.268997 10.247556 9.817098 32 H 1.080241 3.137408 4.463142 4.870756 5.412251 33 H 3.151315 1.079551 2.875800 4.062011 4.425183 34 H 5.110747 5.455519 4.160092 2.758283 2.217626 35 H 7.344704 6.893893 6.352799 5.386282 3.812874 36 H 5.942258 4.881180 2.756778 2.175344 2.211879 37 H 9.280259 9.329175 7.031025 5.733451 5.866067 38 H 11.216785 10.978734 8.584429 7.387148 7.378663 39 H 13.423801 12.994118 10.615888 9.476089 9.294656 40 H 12.359274 11.379017 9.330758 8.420096 7.826565 41 H 9.895978 8.990345 6.913059 5.949655 5.389096 42 H 4.146584 2.666704 1.086070 2.177751 2.915632 43 H 3.904368 3.175882 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741349 4.074373 3.659003 2.644538 22 C 3.098135 4.146476 4.665068 4.599590 3.857581 23 C 4.748971 5.607962 6.340002 6.639620 6.124035 24 C 4.809402 5.543632 5.970771 6.148819 5.719937 25 C 6.040926 6.588715 6.823540 7.025066 6.759298 26 C 7.158621 7.707385 8.051493 8.348652 8.088130 27 C 8.344273 8.780536 8.990133 9.289438 9.131962 28 C 8.571419 8.888122 8.870723 9.091445 9.043097 29 C 7.672991 7.947831 7.781653 7.900396 7.884193 30 C 6.366491 6.747139 6.681470 6.777191 6.654643 31 C 9.926311 10.165984 10.063026 10.287621 10.314567 32 H 5.547574 6.175085 6.865759 6.523170 5.705494 33 H 5.512940 6.113414 6.001631 4.919242 3.920762 34 H 1.082050 2.112245 3.396711 3.865778 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395211 4.393304 3.715553 2.709083 37 H 5.579844 6.384195 7.203209 7.608178 7.135638 38 H 7.262639 7.902389 8.425942 8.776078 8.434431 39 H 9.230054 9.676630 9.957051 10.306614 10.140544 40 H 8.130079 8.300105 7.946973 7.990530 8.072028 41 H 5.773669 6.113708 5.893158 5.864582 5.763502 42 H 4.309150 5.251119 5.278715 4.281635 2.975030 43 H 4.676245 5.872688 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093783 4.721073 3.028388 2.508344 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295445 7.319365 9.048546 9.453895 10.879171 33 H 5.003020 6.456221 8.792546 8.603240 9.779526 34 H 2.953480 3.063035 4.299732 4.663303 5.987366 35 H 4.923406 5.325334 6.754639 6.300142 6.963808 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840320 2.737433 2.738097 2.162748 39 H 8.220322 6.865122 5.070724 4.653151 3.404464 40 H 6.953958 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219237 7.373016 43 H 3.082915 4.120038 6.095585 6.159885 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912835 13.227973 13.598342 12.712989 11.340647 33 H 11.050886 12.175504 12.169783 11.034506 9.786398 34 H 6.960548 8.219210 8.620573 7.867111 6.541925 35 H 8.145405 8.963236 8.751248 7.671489 6.704263 36 H 6.255147 7.325407 7.327905 6.258893 4.971219 37 H 2.922554 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736073 9.783902 8.717531 7.449428 43 H 8.518502 9.747287 10.032380 9.151068 7.833123 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458537 4.166984 0.000000 34 H 10.006978 5.504089 6.080891 0.000000 35 H 9.853111 7.879729 6.995950 4.191210 0.000000 36 H 8.646041 6.865143 4.864164 3.963010 5.178546 37 H 6.621966 9.745320 9.770893 5.004843 7.558310 38 H 4.582936 11.781745 11.257367 6.905174 8.589644 39 H 2.675690 14.045570 13.147782 9.024567 9.917477 40 H 2.676309 13.174799 11.220723 8.448220 7.758607 41 H 4.595884 10.705693 8.914615 6.104879 5.946218 42 H 11.092767 5.195700 2.573314 4.785295 6.272445 43 H 11.397363 4.810913 3.530607 4.753897 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591475 2.279707 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590731 6.321171 4.956572 4.303199 0.000000 41 H 4.194832 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491311 8.824404 10.690177 8.997786 43 H 3.227704 6.971437 8.519136 10.597562 9.609812 41 42 43 41 H 0.000000 42 H 6.657776 0.000000 43 H 7.235663 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258673 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795275107 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8453793256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001305 -0.000000237 -0.000000233 2 9 -0.000000272 -0.000001660 0.000000054 3 9 -0.000001281 0.000001066 0.000000055 4 8 0.000001086 0.000000610 -0.000000144 5 1 0.000001190 0.000000759 -0.000000091 6 7 0.000000153 0.000001934 -0.000000027 7 7 0.000000880 0.000001548 -0.000000077 8 7 0.000000228 0.000001791 -0.000000056 9 7 0.000000003 -0.000000091 -0.000000003 10 7 -0.000000961 -0.000002017 0.000000095 11 6 0.000000541 0.000001510 -0.000000085 12 6 -0.000000252 0.000002175 0.000000190 13 6 0.000000237 0.000001733 -0.000000066 14 6 0.000000318 0.000000851 -0.000000058 15 6 -0.000000186 0.000000331 0.000000140 16 6 -0.000000028 -0.000000520 0.000000047 17 6 -0.000000511 -0.000001108 0.000000011 18 6 -0.000001185 -0.000000694 0.000000116 19 6 -0.000001588 -0.000000200 0.000000067 20 6 -0.000000871 0.000000498 0.000000112 21 6 0.000000008 0.000000533 -0.000000043 22 6 0.000000484 0.000000011 0.000000011 23 6 0.000001246 -0.000000698 -0.000000074 24 6 0.000000493 -0.000000581 -0.000000076 25 6 0.000000182 -0.000000883 0.000000004 26 6 0.000000661 -0.000001197 -0.000000100 27 6 0.000000332 -0.000001503 -0.000000019 28 6 -0.000000400 -0.000001494 -0.000000010 29 6 -0.000000878 -0.000001061 0.000000092 30 6 -0.000000580 -0.000000834 0.000000043 31 6 -0.000000767 -0.000001625 0.000000170 32 1 0.000001041 0.000001421 -0.000000137 33 1 -0.000000712 0.000002390 0.000000051 34 1 0.000000593 -0.000000619 -0.000000053 35 1 -0.000001654 -0.000001324 0.000000186 36 1 -0.000000421 0.000000932 0.000000029 37 1 0.000001650 -0.000001058 -0.000000148 38 1 0.000001232 -0.000001285 -0.000000115 39 1 0.000000699 -0.000001772 -0.000000038 40 1 -0.000001466 -0.000001033 0.000000164 41 1 -0.000000928 -0.000000536 0.000000096 42 1 -0.000000314 0.000001898 0.000000001 43 1 0.000000692 0.000002037 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000055 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 124 184 DE= 4.68D-11 DEPred=-7.97D-12 R=-5.87D+00 Trust test=-5.87D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00403 0.00691 0.00877 0.01106 0.01224 Eigenvalues --- 0.01304 0.01564 0.01625 0.01731 0.01829 Eigenvalues --- 0.01888 0.01958 0.02047 0.02076 0.02104 Eigenvalues --- 0.02134 0.02156 0.02168 0.02202 0.02213 Eigenvalues --- 0.02235 0.02249 0.02276 0.02358 0.02457 Eigenvalues --- 0.02528 0.02590 0.02629 0.02698 0.02898 Eigenvalues --- 0.03570 0.04290 0.05181 0.05346 0.05765 Eigenvalues --- 0.05942 0.06244 0.06731 0.07340 0.07920 Eigenvalues --- 0.08054 0.08484 0.09150 0.10261 0.12676 Eigenvalues --- 0.13347 0.14869 0.15739 0.15875 0.15970 Eigenvalues --- 0.16000 0.16006 0.16017 0.16052 0.16098 Eigenvalues --- 0.16718 0.17873 0.18383 0.20010 0.21333 Eigenvalues --- 0.21978 0.22540 0.22871 0.23111 0.23902 Eigenvalues --- 0.24253 0.24361 0.24588 0.24992 0.25018 Eigenvalues --- 0.25525 0.25730 0.26031 0.27240 0.28060 Eigenvalues --- 0.29145 0.30045 0.30877 0.31255 0.32451 Eigenvalues --- 0.32953 0.33344 0.34424 0.34830 0.35027 Eigenvalues --- 0.35085 0.35239 0.35310 0.35380 0.35425 Eigenvalues --- 0.35480 0.35515 0.35643 0.35792 0.35965 Eigenvalues --- 0.35997 0.36082 0.36716 0.40719 0.41860 Eigenvalues --- 0.42556 0.42662 0.43468 0.45868 0.46607 Eigenvalues --- 0.46741 0.47856 0.48478 0.48642 0.49974 Eigenvalues --- 0.50671 0.51352 0.51993 0.52556 0.53987 Eigenvalues --- 0.54884 0.56956 0.57928 0.58385 0.61338 Eigenvalues --- 0.64823 0.67668 1.28597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.14791017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.02819290D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79013 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.574413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727196 5.241101 7.313605 2 9 0 -1.081370 8.017133 3.886892 3 9 0 3.942432 9.708329 4.066115 4 8 0 3.113869 5.632736 4.849612 5 1 0 3.282131 5.418400 3.910323 6 7 0 5.206278 7.486925 0.927406 7 7 0 4.349427 6.049169 2.434155 8 7 0 4.957295 7.084205 3.061995 9 7 0 2.067178 7.504680 8.473887 10 7 0 -0.540555 9.411089 15.373840 11 6 0 4.522849 6.339671 1.157292 12 6 0 5.457106 7.928630 2.149189 13 6 0 4.960861 7.154034 4.513253 14 6 0 3.562647 6.916488 5.053997 15 6 0 2.450266 8.030527 4.955638 16 6 0 1.092416 7.559615 4.617328 17 6 0 0.153102 8.435550 4.211287 18 6 0 0.395668 9.854130 4.353565 19 6 0 1.685379 10.264650 4.333152 20 6 0 2.693457 9.394606 4.472749 21 6 0 3.119532 7.537878 6.307035 22 6 0 2.338250 6.871706 7.369258 23 6 0 1.066911 5.465439 8.879544 24 6 0 1.345999 6.720208 9.346117 25 6 0 0.942465 7.281832 10.650003 26 6 0 0.409297 6.470509 11.659562 27 6 0 0.024136 7.012979 12.874864 28 6 0 0.174541 8.386484 13.099257 29 6 0 0.712725 9.206910 12.101790 30 6 0 1.092276 8.653150 10.889208 31 6 0 -0.220844 8.953105 14.357211 32 1 0 4.143378 5.700696 0.373306 33 1 0 5.982917 8.833413 2.414369 34 1 0 0.856104 6.508071 4.713475 35 1 0 -0.443196 10.491872 4.627518 36 1 0 3.765429 8.310136 6.711933 37 1 0 0.508850 4.673447 9.356961 38 1 0 0.301151 5.402507 11.506934 39 1 0 -0.386381 6.377569 13.651145 40 1 0 0.829868 10.270141 12.277777 41 1 0 1.509420 9.282303 10.112218 42 1 0 5.360742 8.120057 4.807267 43 1 0 5.603795 6.363915 4.908965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228458 0.000000 3 F 5.950595 5.303852 0.000000 4 O 2.854383 4.920590 4.232120 0.000000 5 H 3.745877 5.078790 4.343243 0.978016 0.000000 6 N 7.611260 6.969519 4.047646 4.816627 4.108397 7 N 5.598045 5.956248 4.027206 2.744896 1.927709 8 N 5.648607 6.165734 2.987345 2.949670 2.510127 9 N 2.566248 5.587172 5.272675 4.211308 5.162829 10 N 9.354083 11.583850 12.167586 11.763934 12.726615 11 C 6.850016 6.455375 4.488429 4.014749 3.157103 12 C 6.914205 6.766026 3.022610 4.249020 3.759436 13 C 4.685923 6.135620 2.785956 2.416375 2.488792 14 C 3.358814 4.913293 2.985719 1.375208 1.905505 15 C 3.723404 3.689831 2.415125 2.490183 2.933921 16 C 3.612251 2.338420 3.611564 2.802336 3.143169 17 C 4.722992 1.343215 4.000008 4.126665 4.357132 18 C 5.640464 2.402911 3.561379 5.045279 5.310728 19 C 5.841309 3.592406 2.339892 4.874623 5.120014 20 C 5.124035 4.060786 1.350448 3.804003 4.058704 21 C 2.868269 4.871792 3.226413 2.398684 3.203570 22 C 1.742228 5.013250 4.640105 2.912945 3.868752 23 C 1.714195 6.004401 7.031346 4.523094 5.440824 24 C 2.542474 6.113696 6.599148 4.952426 5.915334 25 C 3.988977 7.097623 7.631204 6.409295 7.373582 26 C 4.704853 8.064027 8.979251 7.375093 8.331316 27 C 6.080096 9.111208 10.010595 8.709546 9.670585 28 C 6.765940 9.304914 9.876332 9.180383 10.144119 29 C 6.299484 8.492285 8.674935 8.434115 9.383752 30 C 4.982984 7.359463 7.469363 7.048862 7.997744 31 C 8.196720 10.547234 11.126989 10.608469 11.571623 32 H 7.363214 6.708886 5.453287 4.593672 3.651291 33 H 7.417438 7.262148 2.767187 4.940261 4.603742 34 H 3.020710 2.591200 4.492899 2.425334 2.778137 35 H 6.284605 2.660851 4.490306 6.026047 6.335026 36 H 3.733012 5.617666 2.997770 3.325845 4.055211 37 H 2.445793 6.605354 8.070475 5.293634 6.157265 38 H 4.432117 8.173903 9.336210 7.230790 8.160576 39 H 6.776665 9.925313 11.032016 9.501238 10.452828 40 H 7.123162 8.895832 8.799720 9.049852 9.978340 41 H 4.920465 6.860579 6.531187 6.602169 7.519027 42 H 5.269988 6.508341 2.254666 3.352163 3.524781 43 H 4.697981 6.961982 3.828267 2.595743 2.698409 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173350 6.618576 6.149646 0.000000 10 N 15.666140 14.235515 13.682918 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805135 15.400711 12 C 1.323168 2.200120 1.340179 7.188404 14.596609 13 C 3.609618 2.432535 1.452941 4.917620 12.381931 14 C 4.478356 2.869641 2.437466 3.778631 11.382375 15 C 4.910983 3.726992 3.281250 3.577898 10.926568 16 C 5.526723 4.201882 4.193133 3.978219 11.036172 17 C 6.100685 5.144139 5.121257 4.764448 11.226549 18 C 6.362719 5.813267 5.490817 5.029007 11.068841 19 C 5.631305 5.336069 4.736719 4.990881 11.295137 20 C 4.745838 4.253241 3.528901 4.469134 11.370703 21 C 5.770400 4.327597 3.756790 2.409108 9.955506 22 C 7.078243 5.392276 5.045499 1.301669 8.877461 23 C 9.190063 7.256631 7.183269 2.307292 7.767109 24 C 9.293240 7.566115 7.257006 1.377055 6.865374 25 C 10.618430 8.979255 8.586954 2.459699 5.389593 26 C 11.799292 10.040433 9.745720 3.737191 4.831676 27 C 13.031538 11.342199 10.983329 4.876924 3.509228 28 C 13.201574 11.689188 11.194520 5.074810 2.595169 29 C 12.166233 10.800930 10.209806 4.230107 3.509802 30 C 10.840784 9.427496 8.869341 2.846610 4.832445 31 C 14.558950 13.095018 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554788 16.146896 33 H 2.151106 3.228110 2.128626 7.335960 14.520237 34 H 5.849486 4.196332 4.458596 4.074387 11.136496 35 H 7.391691 6.893308 6.574828 5.479037 10.800972 36 H 6.017846 4.873644 4.030570 2.576296 9.735616 37 H 10.051810 8.035415 8.076324 3.350236 7.729769 38 H 11.846159 9.956005 9.789013 4.091131 5.632953 39 H 13.942813 12.180173 11.882100 5.839035 3.491946 40 H 12.479190 11.273899 10.588506 4.862950 3.493084 41 H 10.062352 8.801787 8.150161 2.480961 5.648331 42 H 3.934214 3.308020 2.069235 4.966927 12.171463 43 H 4.155958 2.792345 2.085205 5.149532 12.512070 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054505 3.612660 1.517839 0.000000 15 C 4.645646 4.114319 2.695743 1.577386 0.000000 16 C 5.022746 5.027763 3.891040 2.589658 1.476471 17 C 5.728375 5.713289 4.984778 3.826578 2.448482 18 C 6.292949 5.846792 5.306317 4.376082 2.812364 19 C 5.791614 4.944958 4.520747 3.905629 2.442099 20 C 4.865343 3.896892 3.187934 2.689685 1.467323 21 C 5.470361 4.785877 2.599132 1.467168 1.586473 22 C 6.606364 6.171990 3.887745 2.619463 2.679734 23 C 8.505349 8.404688 6.089228 4.792604 4.887779 24 C 8.791703 8.375993 6.050786 4.834703 4.713030 25 C 10.189131 9.646977 7.336453 6.189840 5.937997 26 C 11.279898 10.865251 8.500216 7.333212 7.179263 27 C 12.569537 12.058013 9.711215 8.584657 8.344798 28 C 12.872753 12.166310 9.906930 8.852478 8.463106 29 C 11.938180 11.099433 8.935707 7.939740 7.447847 30 C 10.575027 9.796152 7.606977 6.570267 6.118746 31 C 14.267815 13.502758 11.268995 10.247557 9.817106 32 H 1.080241 3.137409 4.463142 4.870756 5.412255 33 H 3.151316 1.079551 2.875800 4.062013 4.425189 34 H 5.110755 5.455526 4.160095 2.758284 2.217627 35 H 7.344715 6.893902 6.352799 5.386281 3.812874 36 H 5.942260 4.881183 2.756777 2.175345 2.211879 37 H 9.280251 9.329171 7.031019 5.733447 5.866066 38 H 11.216777 10.978732 8.584423 7.387144 7.378663 39 H 13.423798 12.994119 10.615883 9.476087 9.294659 40 H 12.359283 11.379028 9.330759 8.420099 7.826575 41 H 9.895986 8.990355 6.913060 5.949658 5.389106 42 H 4.146584 2.666704 1.086070 2.177751 2.915630 43 H 3.904368 3.175880 1.092813 2.119589 3.567144 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783806 2.389211 1.353624 0.000000 20 C 2.439555 2.727922 2.346317 1.338912 0.000000 21 C 2.639087 3.741348 4.074371 3.659002 2.644539 22 C 3.098134 4.146475 4.665069 4.599592 3.857584 23 C 4.748969 5.607961 6.340005 6.639624 6.124039 24 C 4.809402 5.543634 5.970776 6.148826 5.719945 25 C 6.040928 6.588719 6.823550 7.025079 6.759309 26 C 7.158621 7.707387 8.051500 8.348663 8.088140 27 C 8.344275 8.780541 8.990145 9.289453 9.131974 28 C 8.571425 8.888131 8.870739 9.091465 9.043113 29 C 7.672999 7.947843 7.781671 7.900418 7.884212 30 C 6.366498 6.747149 6.681485 6.777210 6.654659 31 C 9.926318 10.165996 10.063045 10.287643 10.314585 32 H 5.547583 6.175098 6.865771 6.523176 5.705496 33 H 5.512948 6.113424 6.001641 4.919249 3.920767 34 H 1.082050 2.112245 3.396711 3.865777 3.430146 35 H 3.310037 2.181119 1.088788 2.160813 3.326641 36 H 3.477880 4.395209 4.393302 3.715553 2.709085 37 H 5.579842 6.384194 7.203212 7.608182 7.135642 38 H 7.262636 7.902387 8.425946 8.776085 8.434438 39 H 9.230055 9.676634 9.957061 10.306628 10.140556 40 H 8.130089 8.300120 7.946995 7.990556 8.072049 41 H 5.773678 6.113720 5.893175 5.864603 5.763520 42 H 4.309151 5.251119 5.278714 4.281631 2.975027 43 H 4.676247 5.872690 6.294018 5.558892 4.224386 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028386 2.508343 1.400615 27 C 7.279654 5.973842 4.409631 3.779562 2.421903 28 C 7.451670 6.309444 5.209109 4.270228 2.794424 29 C 6.492886 5.521990 4.950447 3.765429 2.422063 30 C 5.133216 4.137154 3.768408 2.486316 1.400062 31 C 8.829854 7.727398 6.620195 5.705426 4.229637 32 H 6.295446 7.319364 9.048540 9.453893 10.879170 33 H 5.003023 6.456223 8.792545 8.603243 9.779532 34 H 2.953480 3.063032 4.299726 4.663300 5.987364 35 H 4.923402 5.325333 6.754641 6.300146 6.963816 36 H 1.085130 2.130257 4.480272 3.914133 4.953275 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288245 4.840319 2.737431 2.738096 2.162748 39 H 8.220322 6.865122 5.070722 4.653150 3.404464 40 H 6.953961 6.157770 5.889766 4.632822 3.404749 41 H 4.484964 3.744565 4.035314 2.679169 2.147681 42 H 2.758851 4.154231 6.485940 6.219236 7.373015 43 H 3.082913 4.120034 6.095578 6.159878 7.451851 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454159 3.720391 32 H 11.912831 13.227971 13.598344 12.712996 11.340653 33 H 11.050889 12.175509 12.169791 11.034516 9.786407 34 H 6.960543 8.219207 8.620574 7.867114 6.541927 35 H 8.145412 8.963247 8.751264 7.671507 6.704277 36 H 6.255149 7.325409 7.327907 6.258895 4.971221 37 H 2.922552 4.252529 5.282346 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736072 9.783903 8.717532 7.449429 43 H 8.518493 9.747278 10.032371 9.151061 7.833116 31 32 33 34 35 31 C 0.000000 32 H 15.005806 0.000000 33 H 13.458547 4.166984 0.000000 34 H 10.006980 5.504098 6.080898 0.000000 35 H 9.853130 7.879743 6.995959 4.191210 0.000000 36 H 8.646044 6.865145 4.864168 3.963009 5.178541 37 H 6.621965 9.745312 9.770892 5.004837 7.558313 38 H 4.582936 11.781736 11.257368 6.905166 8.589648 39 H 2.675690 14.045565 13.147786 9.024563 9.917487 40 H 2.676309 13.174810 11.220736 8.448226 7.758628 41 H 4.595884 10.705702 8.914627 6.104884 5.946234 42 H 11.092768 5.195700 2.573314 4.785296 6.272441 43 H 11.397354 4.810913 3.530604 4.753900 7.327028 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591476 2.279704 0.000000 39 H 8.314145 4.705899 2.453791 0.000000 40 H 6.590733 6.321171 4.956572 4.303199 0.000000 41 H 4.194834 4.776307 4.296273 4.955355 2.475330 42 H 2.491767 7.491308 8.824402 10.690176 8.997788 43 H 3.227701 6.971429 8.519127 10.597552 9.609806 41 42 43 41 H 0.000000 42 H 6.657778 0.000000 43 H 7.235658 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258673 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8793774560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8452292821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000006 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2027 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1891 57. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 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 0.000001363 -0.000000310 0.000000002 2 9 -0.000000265 -0.000001680 0.000000002 3 9 -0.000001103 0.000001259 0.000000212 4 8 0.000001072 0.000000690 -0.000000055 5 1 0.000001252 0.000000818 -0.000000126 6 7 -0.000000232 0.000002160 -0.000000000 7 7 0.000000826 0.000001320 -0.000000104 8 7 0.000000307 0.000001790 -0.000000031 9 7 0.000000128 -0.000000189 0.000000021 10 7 -0.000001013 -0.000001861 0.000000085 11 6 0.000000873 0.000001737 -0.000000077 12 6 -0.000000076 0.000001932 -0.000000195 13 6 0.000000222 0.000001671 -0.000000001 14 6 0.000000296 0.000000802 -0.000000088 15 6 -0.000000259 0.000000327 -0.000000101 16 6 0.000000027 -0.000000477 -0.000000030 17 6 -0.000000425 -0.000000813 0.000000092 18 6 -0.000001371 -0.000001075 0.000000144 19 6 -0.000001399 -0.000000019 0.000000247 20 6 -0.000001253 0.000000296 0.000000014 21 6 0.000000099 0.000000523 0.000000080 22 6 0.000000292 0.000000157 -0.000000105 23 6 0.000001138 -0.000000722 -0.000000143 24 6 0.000000503 -0.000000585 -0.000000024 25 6 0.000000187 -0.000000858 -0.000000007 26 6 0.000000663 -0.000001246 -0.000000012 27 6 0.000000352 -0.000001471 0.000000004 28 6 -0.000000428 -0.000001412 0.000000035 29 6 -0.000000912 -0.000001094 0.000000134 30 6 -0.000000590 -0.000000818 0.000000065 31 6 -0.000000693 -0.000001845 0.000000037 32 1 0.000001003 0.000001478 -0.000000079 33 1 -0.000000732 0.000002361 0.000000057 34 1 0.000000599 -0.000000619 -0.000000053 35 1 -0.000001620 -0.000001354 0.000000126 36 1 -0.000000373 0.000000876 0.000000021 37 1 0.000001623 -0.000001047 -0.000000147 38 1 0.000001258 -0.000001288 -0.000000099 39 1 0.000000712 -0.000001772 -0.000000065 40 1 -0.000001493 -0.000001028 0.000000132 41 1 -0.000000935 -0.000000526 0.000000084 42 1 -0.000000301 0.000001896 0.000000023 43 1 0.000000677 0.000002014 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000083 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 124 185 DE= -3.32D-11 DEPred=-5.57D-12 R= 5.96D+00 Trust test= 5.96D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00410 0.00697 0.00875 0.01123 0.01277 Eigenvalues --- 0.01304 0.01572 0.01632 0.01738 0.01830 Eigenvalues --- 0.01888 0.01957 0.02050 0.02077 0.02104 Eigenvalues --- 0.02135 0.02157 0.02168 0.02203 0.02213 Eigenvalues --- 0.02234 0.02247 0.02279 0.02396 0.02454 Eigenvalues --- 0.02529 0.02591 0.02621 0.02698 0.02935 Eigenvalues --- 0.03569 0.04343 0.05144 0.05369 0.05770 Eigenvalues --- 0.05947 0.06329 0.06723 0.07355 0.07798 Eigenvalues --- 0.08076 0.08473 0.09147 0.10260 0.12669 Eigenvalues --- 0.13330 0.14873 0.15740 0.15875 0.15970 Eigenvalues --- 0.16000 0.16006 0.16017 0.16053 0.16097 Eigenvalues --- 0.16742 0.17873 0.18408 0.20023 0.21324 Eigenvalues --- 0.21979 0.22540 0.22872 0.23111 0.23901 Eigenvalues --- 0.24253 0.24376 0.24588 0.24992 0.25018 Eigenvalues --- 0.25601 0.25713 0.26049 0.27295 0.28105 Eigenvalues --- 0.29069 0.30002 0.30852 0.31313 0.32453 Eigenvalues --- 0.32887 0.33290 0.34418 0.34825 0.35028 Eigenvalues --- 0.35086 0.35238 0.35291 0.35375 0.35425 Eigenvalues --- 0.35469 0.35520 0.35642 0.35792 0.35937 Eigenvalues --- 0.35991 0.36076 0.36710 0.40692 0.41741 Eigenvalues --- 0.42565 0.42667 0.43380 0.45868 0.46607 Eigenvalues --- 0.46729 0.47852 0.48471 0.48632 0.49975 Eigenvalues --- 0.50647 0.51323 0.52014 0.52556 0.53927 Eigenvalues --- 0.54881 0.56949 0.57820 0.58305 0.61347 Eigenvalues --- 0.64796 0.67545 1.28597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.02343368D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.09570781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77255 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 -0.23623 D60 -2.57341 -0.00000 0.00000 -0.00001 -0.00001 -2.57341 D61 2.28090 -0.00000 0.00000 -0.00001 -0.00001 2.28089 D62 -0.05630 -0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 -0.00000 0.00000 -0.00000 -0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 0.00000 0.00000 0.00001 0.00001 2.71212 D73 2.79424 0.00000 0.00000 0.00001 0.00001 2.79425 D74 -0.24736 -0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 0.00001 0.00001 -0.05144 D76 3.07329 0.00000 0.00000 0.00001 0.00001 3.07329 D77 1.28508 0.00000 0.00000 0.00001 0.00001 1.28509 D78 -1.87337 0.00000 0.00000 0.00001 0.00001 -1.87336 D79 -2.66927 0.00000 0.00000 0.00001 0.00001 -2.66927 D80 0.45546 0.00000 0.00000 0.00000 0.00000 0.45546 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95251 0.00000 0.00000 0.00000 0.00000 -2.95251 D86 0.18969 0.00000 0.00000 0.00000 0.00000 0.18969 D87 0.19963 0.00000 0.00000 0.00000 0.00000 0.19964 D88 -2.94136 0.00000 0.00000 0.00000 0.00000 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.372682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727204 5.241088 7.313612 2 9 0 -1.081361 8.017131 3.886891 3 9 0 3.942442 9.708332 4.066150 4 8 0 3.113871 5.632729 4.849606 5 1 0 3.282132 5.418397 3.910316 6 7 0 5.206256 7.486949 0.927402 7 7 0 4.349421 6.049176 2.434145 8 7 0 4.957291 7.084208 3.061990 9 7 0 2.067185 7.504669 8.473890 10 7 0 -0.540571 9.411113 15.373821 11 6 0 4.522832 6.339691 1.157283 12 6 0 5.457093 7.928642 2.149188 13 6 0 4.960865 7.154026 4.513248 14 6 0 3.562652 6.916479 5.053997 15 6 0 2.450272 8.030521 4.955645 16 6 0 1.092424 7.559610 4.617333 17 6 0 0.153110 8.435547 4.211292 18 6 0 0.395675 9.854126 4.353576 19 6 0 1.685385 10.264650 4.333172 20 6 0 2.693463 9.394604 4.472768 21 6 0 3.119541 7.537864 6.307039 22 6 0 2.338258 6.871693 7.369261 23 6 0 1.066916 5.465430 8.879549 24 6 0 1.346003 6.720201 9.346120 25 6 0 0.942467 7.281830 10.650003 26 6 0 0.409298 6.470510 11.659565 27 6 0 0.024133 7.012987 12.874863 28 6 0 0.174535 8.386493 13.099249 29 6 0 0.712720 9.206915 12.101778 30 6 0 1.092275 8.653149 10.889200 31 6 0 -0.220856 8.953121 14.357198 32 1 0 4.143356 5.700723 0.373294 33 1 0 5.982904 8.833425 2.414372 34 1 0 0.856111 6.508066 4.713476 35 1 0 -0.443192 10.491866 4.627525 36 1 0 3.765442 8.310118 6.711937 37 1 0 0.508852 4.673440 9.356968 38 1 0 0.301156 5.402508 11.506943 39 1 0 -0.386385 6.377581 13.651147 40 1 0 0.829860 10.270147 12.277759 41 1 0 1.509418 9.282299 10.112208 42 1 0 5.360750 8.120044 4.807269 43 1 0 5.603798 6.363901 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854392 4.920585 4.232124 0.000000 5 H 3.745887 5.078783 4.343252 0.978016 0.000000 6 N 7.611266 6.969489 4.047655 4.816626 4.108398 7 N 5.598056 5.956232 4.027219 2.744898 1.927711 8 N 5.648614 6.165721 2.987354 2.949671 2.510127 9 N 2.566248 5.587174 5.272654 4.211311 5.162832 10 N 9.354083 11.583834 12.167546 11.763938 12.726617 11 C 6.850026 6.455349 4.488441 4.014750 3.157104 12 C 6.914210 6.766004 3.022616 4.249019 3.759436 13 C 4.685929 6.135614 2.785958 2.416375 2.488790 14 C 3.358819 4.913290 2.985720 1.375207 1.905504 15 C 3.723409 3.689830 2.415124 2.490184 2.933922 16 C 3.612259 2.338420 3.611567 2.802333 3.143165 17 C 4.723000 1.343215 4.000011 4.126662 4.357127 18 C 5.640470 2.402911 3.561380 5.045277 5.310725 19 C 5.841314 3.592407 2.339892 4.874625 5.120016 20 C 5.124036 4.060785 1.350449 3.804005 4.058707 21 C 2.868270 4.871796 3.226404 2.398683 3.203569 22 C 1.742228 5.013254 4.640094 2.912949 3.868756 23 C 1.714196 6.004407 7.031335 4.523102 5.440834 24 C 2.542474 6.113698 6.599129 4.952432 5.915340 25 C 3.988977 7.097621 7.631178 6.409300 7.373588 26 C 4.704854 8.064029 8.979228 7.375102 8.331325 27 C 6.080097 9.111205 10.010567 8.709554 9.670593 28 C 6.765940 9.304904 9.876297 9.180388 10.144123 29 C 6.299484 8.492272 8.674897 8.434117 9.383752 30 C 4.982983 7.359453 7.469329 7.048864 7.997745 31 C 8.196720 10.547221 11.126952 10.608473 11.571627 32 H 7.363225 6.708858 5.453301 4.593673 3.651293 33 H 7.417441 7.262126 2.767186 4.940260 4.603741 34 H 3.020720 2.591199 4.492903 2.425330 2.778133 35 H 6.284612 2.660848 4.490306 6.026046 6.335023 36 H 3.733011 5.617670 2.997753 3.325844 4.055209 37 H 2.445793 6.605360 8.070466 5.293644 6.157277 38 H 4.432120 8.173909 9.336192 7.230802 8.160589 39 H 6.776667 9.925311 11.031990 9.501248 10.452838 40 H 7.123161 8.895815 8.799678 9.049852 9.978338 41 H 4.920463 6.860566 6.531150 6.602167 7.519024 42 H 5.269991 6.508339 2.254665 3.352163 3.524780 43 H 4.697988 6.961977 3.828268 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173344 6.618578 6.149646 0.000000 10 N 15.666124 14.235514 13.682914 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400702 12 C 1.323167 2.200120 1.340179 7.188399 14.596596 13 C 3.609618 2.432535 1.452941 4.917623 12.381934 14 C 4.478354 2.869642 2.437466 3.778631 11.382373 15 C 4.910973 3.726990 3.281247 3.577893 10.926553 16 C 5.526706 4.201875 4.193125 3.978217 11.036158 17 C 6.100660 5.144127 5.121246 4.764447 11.226530 18 C 6.362694 5.813257 5.490808 5.029003 11.068813 19 C 5.631289 5.336066 4.736715 4.990873 11.295103 20 C 4.745828 4.253241 3.528900 4.469122 11.370673 21 C 5.770395 4.327598 3.756790 2.409107 9.955502 22 C 7.078241 5.392280 5.045501 1.301669 8.877460 23 C 9.190066 7.256641 7.183276 2.307292 7.767110 24 C 9.293237 7.566121 7.257009 1.377055 6.865374 25 C 10.618424 8.979259 8.586955 2.459699 5.389593 26 C 11.799290 10.040441 9.745724 3.737191 4.831676 27 C 13.031533 11.342206 10.983332 4.876923 3.509229 28 C 13.201562 11.689190 11.194519 5.074809 2.595169 29 C 12.166216 10.800928 10.209801 4.230106 3.509800 30 C 10.840769 9.427494 8.869337 2.846609 4.832444 31 C 14.558936 13.095019 12.565339 6.476609 1.159956 32 H 2.151139 2.100235 3.131391 8.554786 16.146888 33 H 2.151106 3.228110 2.128626 7.335953 14.520220 34 H 5.849472 4.196325 4.458589 4.074387 11.136488 35 H 7.391664 6.893297 6.574819 5.479038 10.800944 36 H 6.017840 4.873643 4.030567 2.576296 9.735613 37 H 10.051816 8.035427 8.076332 3.350236 7.729771 38 H 11.846163 9.956018 9.789021 4.091131 5.632954 39 H 13.942811 12.180182 11.882105 5.839034 3.491948 40 H 12.479168 11.273892 10.588498 4.862949 3.493082 41 H 10.062333 8.801781 8.150153 2.480959 5.648329 42 H 3.934214 3.308020 2.069235 4.966927 12.171462 43 H 4.155961 2.792343 2.085205 5.149540 12.512085 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612658 1.517840 0.000000 15 C 4.645639 4.114311 2.695744 1.577387 0.000000 16 C 5.022733 5.027749 3.891037 2.589656 1.476471 17 C 5.728355 5.713270 4.984774 3.826577 2.448481 18 C 6.292930 5.846774 5.306316 4.376082 2.812364 19 C 5.791603 4.944946 4.520749 3.905632 2.442101 20 C 4.865339 3.896885 3.187936 2.689687 1.467322 21 C 5.470359 4.785873 2.599132 1.467167 1.586473 22 C 6.606365 6.171988 3.887748 2.619465 2.679733 23 C 8.505356 8.404691 6.089234 4.792608 4.887779 24 C 8.791705 8.375990 6.050791 4.834705 4.713026 25 C 10.189130 9.646972 7.336458 6.189841 5.937990 26 C 11.279902 10.865249 8.500223 7.333216 7.179258 27 C 12.569538 12.058009 9.711221 8.584659 8.344791 28 C 12.872747 12.166301 9.906934 8.852477 8.463095 29 C 11.938170 11.099419 8.935708 7.939737 7.447832 30 C 10.575019 9.796140 7.606979 6.570265 6.118733 31 C 14.267808 13.502747 11.268998 10.247555 9.817092 32 H 1.080241 3.137408 4.463141 4.870756 5.412249 33 H 3.151315 1.079551 2.875800 4.062009 4.425179 34 H 5.110743 5.455515 4.160091 2.758282 2.217626 35 H 7.344694 6.893883 6.352799 5.386283 3.812875 36 H 5.942256 4.881177 2.756777 2.175344 2.211878 37 H 9.280261 9.329175 7.031027 5.733452 5.866067 38 H 11.216787 10.978735 8.584431 7.387149 7.378662 39 H 13.423802 12.994117 10.615890 9.476090 9.294653 40 H 12.359268 11.379011 9.330758 8.420094 7.826558 41 H 9.895973 8.990340 6.913059 5.949653 5.389090 42 H 4.146584 2.666704 1.086070 2.177751 2.915632 43 H 3.904368 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074375 3.659005 2.644537 22 C 3.098135 4.146478 4.665071 4.599591 3.857580 23 C 4.748971 5.607964 6.340003 6.639621 6.124033 24 C 4.809401 5.543633 5.970771 6.148817 5.719934 25 C 6.040923 6.588713 6.823538 7.025062 6.759292 26 C 7.158619 7.707384 8.051491 8.348648 8.088126 27 C 8.344270 8.780533 8.990130 9.289432 9.131956 28 C 8.571415 8.888118 8.870718 9.091438 9.043089 29 C 7.672986 7.947826 7.781647 7.900388 7.884185 30 C 6.366486 6.747136 6.681465 6.777184 6.654635 31 C 9.926306 10.165979 10.063020 10.287612 10.314559 32 H 5.547569 6.175075 6.865749 6.523165 5.705491 33 H 5.512934 6.113405 6.001622 4.919234 3.920757 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395213 4.393307 3.715555 2.709082 37 H 5.579845 6.384197 7.203210 7.608178 7.135637 38 H 7.262638 7.902389 8.425941 8.776076 8.434428 39 H 9.230052 9.676628 9.957047 10.306609 10.140539 40 H 8.130073 8.300099 7.946966 7.990521 8.072019 41 H 5.773664 6.113703 5.893153 5.864575 5.763494 42 H 4.309150 5.251118 5.278716 4.281636 2.975031 43 H 4.676244 5.872686 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093783 4.721074 3.028388 2.508344 1.400615 27 C 7.279653 5.973842 4.409633 3.779562 2.421903 28 C 7.451667 6.309443 5.209109 4.270228 2.794424 29 C 6.492883 5.521988 4.950447 3.765428 2.422063 30 C 5.133213 4.137152 3.768407 2.486315 1.400062 31 C 8.829851 7.727397 6.620195 5.705426 4.229637 32 H 6.295444 7.319365 9.048548 9.453895 10.879170 33 H 5.003017 6.456219 8.792545 8.603237 9.779523 34 H 2.953480 3.063035 4.299732 4.663302 5.987363 35 H 4.923410 5.325338 6.754642 6.300144 6.963807 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840320 2.737434 2.738097 2.162748 39 H 8.220322 6.865123 5.070724 4.653151 3.404464 40 H 6.953957 6.157768 5.889766 4.632822 3.404749 41 H 4.484959 3.744563 4.035312 2.679168 2.147681 42 H 2.758851 4.154232 6.485943 6.219238 7.373016 43 H 3.082916 4.120040 6.095588 6.159889 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912836 13.227973 13.598339 12.712985 11.340644 33 H 11.050884 12.175500 12.169778 11.034500 9.786392 34 H 6.960546 8.219208 8.620570 7.867106 6.541921 35 H 8.145404 8.963234 8.751244 7.671485 6.704261 36 H 6.255147 7.325407 7.327905 6.258893 4.971219 37 H 2.922555 4.252531 5.282348 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736073 9.783903 8.717531 7.449428 43 H 8.518508 9.747293 10.032385 9.151073 7.833127 31 32 33 34 35 31 C 0.000000 32 H 15.005799 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006974 5.504086 6.080886 0.000000 35 H 9.853106 7.879718 6.995940 4.191209 0.000000 36 H 8.646041 6.865141 4.864161 3.963010 5.178551 37 H 6.621967 9.745323 9.770893 5.004843 7.558312 38 H 4.582937 11.781747 11.257366 6.905174 8.589645 39 H 2.675690 14.045571 13.147780 9.024566 9.917475 40 H 2.676309 13.174794 11.220715 8.448215 7.758602 41 H 4.595884 10.705688 8.914608 6.104874 5.946216 42 H 11.092767 5.195700 2.573314 4.785295 6.272446 43 H 11.397369 4.810913 3.530608 4.753896 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591476 2.279708 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590730 6.321171 4.956572 4.303199 0.000000 41 H 4.194832 4.776306 4.296273 4.955355 2.475330 42 H 2.491766 7.491312 8.824405 10.690178 8.997785 43 H 3.227704 6.971440 8.519142 10.597568 9.609817 41 42 43 41 H 0.000000 42 H 6.657775 0.000000 43 H 7.235667 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797267691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455785769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000010 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3448 1163. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2232 211. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001321 -0.000000218 -0.000000254 2 9 -0.000000269 -0.000001647 0.000000053 3 9 -0.000001334 0.000001033 -0.000000001 4 8 0.000001103 0.000000613 -0.000000133 5 1 0.000001163 0.000000759 -0.000000112 6 7 0.000000213 0.000001906 -0.000000049 7 7 0.000000880 0.000001569 -0.000000103 8 7 0.000000193 0.000001755 -0.000000030 9 7 -0.000000012 -0.000000084 -0.000000025 10 7 -0.000000944 -0.000002049 0.000000111 11 6 0.000000532 0.000001491 -0.000000057 12 6 -0.000000276 0.000002215 0.000000168 13 6 0.000000228 0.000001735 -0.000000044 14 6 0.000000344 0.000000899 0.000000029 15 6 -0.000000236 0.000000264 0.000000091 16 6 0.000000005 -0.000000490 0.000000080 17 6 -0.000000534 -0.000001186 0.000000042 18 6 -0.000001202 -0.000000642 0.000000080 19 6 -0.000001613 -0.000000171 0.000000006 20 6 -0.000000735 0.000000470 0.000000236 21 6 -0.000000019 0.000000568 -0.000000086 22 6 0.000000499 0.000000001 -0.000000005 23 6 0.000001226 -0.000000689 -0.000000076 24 6 0.000000501 -0.000000589 -0.000000032 25 6 0.000000186 -0.000000898 0.000000008 26 6 0.000000659 -0.000001199 -0.000000127 27 6 0.000000346 -0.000001582 -0.000000041 28 6 -0.000000401 -0.000001495 0.000000033 29 6 -0.000000844 -0.000001031 0.000000020 30 6 -0.000000576 -0.000000828 0.000000034 31 6 -0.000000806 -0.000001563 0.000000209 32 1 0.000001057 0.000001423 -0.000000131 33 1 -0.000000703 0.000002387 0.000000049 34 1 0.000000597 -0.000000595 -0.000000054 35 1 -0.000001657 -0.000001322 0.000000197 36 1 -0.000000439 0.000000930 0.000000029 37 1 0.000001650 -0.000001059 -0.000000147 38 1 0.000001231 -0.000001272 -0.000000110 39 1 0.000000703 -0.000001782 -0.000000027 40 1 -0.000001472 -0.000001024 0.000000164 41 1 -0.000000943 -0.000000539 0.000000097 42 1 -0.000000315 0.000001891 0.000000003 43 1 0.000000693 0.000002042 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000086 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 124 186 DE= -1.32D-11 DEPred=-1.37D-11 R= 9.61D-01 Trust test= 9.61D-01 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00409 0.00695 0.00879 0.01109 0.01238 Eigenvalues --- 0.01304 0.01574 0.01626 0.01735 0.01829 Eigenvalues --- 0.01889 0.01958 0.02046 0.02077 0.02104 Eigenvalues --- 0.02135 0.02156 0.02168 0.02202 0.02213 Eigenvalues --- 0.02237 0.02251 0.02278 0.02365 0.02458 Eigenvalues --- 0.02528 0.02589 0.02630 0.02699 0.02911 Eigenvalues --- 0.03567 0.04278 0.05160 0.05365 0.05747 Eigenvalues --- 0.05911 0.06241 0.06727 0.07289 0.07912 Eigenvalues --- 0.08060 0.08507 0.09150 0.10264 0.12692 Eigenvalues --- 0.13358 0.14867 0.15738 0.15875 0.15970 Eigenvalues --- 0.16000 0.16006 0.16017 0.16052 0.16098 Eigenvalues --- 0.16716 0.17872 0.18378 0.20019 0.21328 Eigenvalues --- 0.21978 0.22542 0.22872 0.23110 0.23902 Eigenvalues --- 0.24256 0.24361 0.24591 0.24992 0.25018 Eigenvalues --- 0.25568 0.25754 0.26042 0.27249 0.28114 Eigenvalues --- 0.29182 0.30067 0.30906 0.31236 0.32453 Eigenvalues --- 0.32953 0.33368 0.34424 0.34836 0.35026 Eigenvalues --- 0.35083 0.35239 0.35318 0.35391 0.35426 Eigenvalues --- 0.35481 0.35529 0.35659 0.35793 0.35973 Eigenvalues --- 0.36004 0.36096 0.36715 0.40742 0.41863 Eigenvalues --- 0.42559 0.42658 0.43492 0.45867 0.46608 Eigenvalues --- 0.46747 0.47858 0.48472 0.48637 0.49974 Eigenvalues --- 0.50680 0.51344 0.51987 0.52558 0.54009 Eigenvalues --- 0.54891 0.56957 0.57929 0.58426 0.61336 Eigenvalues --- 0.64824 0.67686 1.28590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.04151721D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.09391778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79013 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 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2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 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D41 2.44270 0.00000 0.00000 0.00001 0.00001 2.44270 D42 -0.10826 0.00000 0.00000 0.00001 0.00001 -0.10825 D43 0.08116 0.00000 0.00000 0.00000 0.00000 0.08116 D44 2.67814 -0.00000 0.00000 -0.00000 -0.00000 2.67814 D45 -2.39967 0.00000 0.00000 0.00000 0.00000 -2.39966 D46 0.19731 -0.00000 0.00000 0.00000 0.00000 0.19731 D47 -2.87511 -0.00000 0.00000 -0.00000 -0.00000 -2.87511 D48 0.28283 -0.00000 0.00000 -0.00000 -0.00000 0.28283 D49 -0.25399 -0.00000 0.00000 -0.00000 -0.00000 -0.25400 D50 2.90395 -0.00000 0.00000 -0.00000 -0.00000 2.90394 D51 2.30980 0.00000 0.00000 -0.00000 -0.00000 2.30980 D52 -0.81544 0.00000 0.00000 -0.00000 -0.00000 -0.81545 D53 0.02047 0.00000 0.00000 0.00001 0.00001 0.02048 D54 3.06500 -0.00000 0.00000 0.00000 0.00000 3.06500 D55 -2.55091 0.00000 0.00000 0.00001 0.00001 -2.55090 D56 0.49362 -0.00000 0.00000 0.00000 0.00000 0.49363 D57 1.17486 0.00000 0.00000 0.00001 0.00001 1.17487 D58 -2.06379 -0.00000 0.00000 0.00000 0.00000 -2.06379 D59 -0.23623 0.00000 0.00000 0.00001 0.00001 -0.23622 D60 -2.57341 0.00000 0.00000 0.00001 0.00001 -2.57341 D61 2.28089 0.00000 0.00000 0.00001 0.00001 2.28090 D62 -0.05630 0.00000 0.00000 0.00000 0.00000 -0.05629 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 -0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 -0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00001 -0.00001 2.71212 D73 2.79425 -0.00000 0.00000 -0.00001 -0.00001 2.79424 D74 -0.24736 0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05144 -0.00000 0.00000 -0.00001 -0.00001 -0.05144 D76 3.07329 -0.00000 0.00000 -0.00001 -0.00001 3.07329 D77 1.28509 -0.00000 0.00000 -0.00001 -0.00001 1.28508 D78 -1.87336 -0.00000 0.00000 -0.00001 -0.00001 -1.87337 D79 -2.66927 0.00000 0.00000 -0.00001 -0.00001 -2.66927 D80 0.45546 -0.00000 0.00000 -0.00000 -0.00000 0.45546 D81 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95251 0.00000 0.00000 -0.00000 -0.00000 -2.95251 D86 0.18969 -0.00000 0.00000 -0.00000 -0.00000 0.18969 D87 0.19964 -0.00000 0.00000 -0.00000 -0.00000 0.19963 D88 -2.94135 -0.00000 0.00000 -0.00000 -0.00000 -2.94135 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.363607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727195 5.241102 7.313605 2 9 0 -1.081370 8.017135 3.886888 3 9 0 3.942433 9.708328 4.066115 4 8 0 3.113867 5.632737 4.849611 5 1 0 3.282131 5.418400 3.910323 6 7 0 5.206279 7.486924 0.927407 7 7 0 4.349428 6.049168 2.434156 8 7 0 4.957295 7.084205 3.061997 9 7 0 2.067176 7.504681 8.473887 10 7 0 -0.540553 9.411087 15.373842 11 6 0 4.522850 6.339670 1.157293 12 6 0 5.457106 7.928629 2.149190 13 6 0 4.960861 7.154034 4.513254 14 6 0 3.562646 6.916489 5.053997 15 6 0 2.450266 8.030528 4.955638 16 6 0 1.092416 7.559616 4.617328 17 6 0 0.153102 8.435551 4.211285 18 6 0 0.395669 9.854131 4.353561 19 6 0 1.685380 10.264651 4.333148 20 6 0 2.693458 9.394607 4.472748 21 6 0 3.119531 7.537879 6.307035 22 6 0 2.338248 6.871708 7.369257 23 6 0 1.066911 5.465439 8.879544 24 6 0 1.345998 6.720209 9.346117 25 6 0 0.942465 7.281832 10.650004 26 6 0 0.409299 6.470508 11.659563 27 6 0 0.024139 7.012978 12.874866 28 6 0 0.174542 8.386483 13.099259 29 6 0 0.712724 9.206910 12.101791 30 6 0 1.092274 8.653150 10.889208 31 6 0 -0.220843 8.953103 14.357213 32 1 0 4.143380 5.700694 0.373307 33 1 0 5.982916 8.833413 2.414369 34 1 0 0.856103 6.508073 4.713476 35 1 0 -0.443195 10.491874 4.627511 36 1 0 3.765428 8.310136 6.711933 37 1 0 0.508850 4.673447 9.356961 38 1 0 0.301156 5.402506 11.506935 39 1 0 -0.386376 6.377567 13.651148 40 1 0 0.829865 10.270141 12.277777 41 1 0 1.509415 9.282304 10.112218 42 1 0 5.360742 8.120056 4.807269 43 1 0 5.603794 6.363914 4.908966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228458 0.000000 3 F 5.950595 5.303853 0.000000 4 O 2.854383 4.920590 4.232119 0.000000 5 H 3.745876 5.078790 4.343242 0.978016 0.000000 6 N 7.611259 6.969518 4.047645 4.816626 4.108397 7 N 5.598044 5.956248 4.027206 2.744896 1.927709 8 N 5.648606 6.165734 2.987343 2.949670 2.510127 9 N 2.566248 5.587174 5.272675 4.211308 5.162829 10 N 9.354083 11.583855 12.167588 11.763934 12.726615 11 C 6.850016 6.455374 4.488428 4.014748 3.157102 12 C 6.914204 6.766024 3.022608 4.249019 3.759435 13 C 4.685923 6.135619 2.785955 2.416375 2.488792 14 C 3.358813 4.913292 2.985718 1.375207 1.905505 15 C 3.723404 3.689831 2.415125 2.490183 2.933921 16 C 3.612251 2.338420 3.611564 2.802336 3.143169 17 C 4.722993 1.343215 4.000008 4.126665 4.357132 18 C 5.640466 2.402911 3.561379 5.045279 5.310728 19 C 5.841311 3.592406 2.339892 4.874622 5.120014 20 C 5.124035 4.060786 1.350448 3.804003 4.058704 21 C 2.868269 4.871793 3.226413 2.398684 3.203570 22 C 1.742228 5.013251 4.640105 2.912945 3.868752 23 C 1.714196 6.004404 7.031346 4.523093 5.440824 24 C 2.542474 6.113699 6.599148 4.952426 5.915334 25 C 3.988977 7.097627 7.631204 6.409294 7.373582 26 C 4.704853 8.064033 8.979252 7.375092 8.331315 27 C 6.080096 9.111214 10.010596 8.709546 9.670585 28 C 6.765940 9.304918 9.876334 9.180383 10.144120 29 C 6.299484 8.492288 8.674937 8.434116 9.383752 30 C 4.982984 7.359465 7.469365 7.048863 7.997745 31 C 8.196720 10.547239 11.126991 10.608469 11.571624 32 H 7.363214 6.708886 5.453287 4.593672 3.651291 33 H 7.417437 7.262145 2.767184 4.940261 4.603741 34 H 3.020709 2.591200 4.492899 2.425334 2.778138 35 H 6.284608 2.660851 4.490306 6.026047 6.335026 36 H 3.733012 5.617667 2.997770 3.325845 4.055211 37 H 2.445793 6.605357 8.070475 5.293634 6.157265 38 H 4.432117 8.173908 9.336210 7.230789 8.160575 39 H 6.776665 9.925319 11.032017 9.501237 10.452828 40 H 7.123162 8.895835 8.799722 9.049853 9.978341 41 H 4.920465 6.860579 6.531189 6.602169 7.519028 42 H 5.269987 6.508341 2.254665 3.352163 3.524781 43 H 4.697980 6.961982 3.828266 2.595743 2.698408 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173350 6.618576 6.149646 0.000000 10 N 15.666141 14.235515 13.682918 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805135 15.400711 12 C 1.323168 2.200120 1.340179 7.188403 14.596609 13 C 3.609618 2.432535 1.452941 4.917619 12.381931 14 C 4.478356 2.869641 2.437466 3.778630 11.382375 15 C 4.910983 3.726993 3.281250 3.577898 10.926569 16 C 5.526723 4.201883 4.193133 3.978219 11.036173 17 C 6.100684 5.144139 5.121256 4.764449 11.226554 18 C 6.362717 5.813267 5.490816 5.029010 11.068848 19 C 5.631303 5.336068 4.736718 4.990884 11.295143 20 C 4.745837 4.253241 3.528900 4.469134 11.370705 21 C 5.770400 4.327598 3.756790 2.409108 9.955506 22 C 7.078243 5.392276 5.045498 1.301669 8.877461 23 C 9.190062 7.256630 7.183268 2.307292 7.767109 24 C 9.293240 7.566115 7.257006 1.377055 6.865374 25 C 10.618430 8.979255 8.586953 2.459699 5.389593 26 C 11.799292 10.040432 9.745719 3.737191 4.831676 27 C 13.031537 11.342199 10.983328 4.876924 3.509229 28 C 13.201574 11.689189 11.194520 5.074810 2.595169 29 C 12.166234 10.800931 10.209806 4.230107 3.509802 30 C 10.840784 9.427496 8.869341 2.846610 4.832446 31 C 14.558950 13.095019 12.565342 6.476611 1.159956 32 H 2.151139 2.100236 3.131391 8.554788 16.146897 33 H 2.151106 3.228110 2.128626 7.335960 14.520237 34 H 5.849487 4.196334 4.458597 4.074385 11.136496 35 H 7.391688 6.893307 6.574826 5.479041 10.800981 36 H 6.017846 4.873644 4.030569 2.576296 9.735617 37 H 10.051810 8.035414 8.076323 3.350236 7.729769 38 H 11.846158 9.956004 9.789011 4.091130 5.632953 39 H 13.942813 12.180172 11.882099 5.839035 3.491946 40 H 12.479191 11.273900 10.588507 4.862951 3.493084 41 H 10.062353 8.801788 8.150162 2.480961 5.648331 42 H 3.934214 3.308020 2.069235 4.966926 12.171463 43 H 4.155958 2.792344 2.085204 5.149532 12.512069 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054505 3.612659 1.517839 0.000000 15 C 4.645646 4.114318 2.695743 1.577386 0.000000 16 C 5.022747 5.027762 3.891040 2.589658 1.476471 17 C 5.728375 5.713288 4.984778 3.826578 2.448482 18 C 6.292947 5.846789 5.306317 4.376082 2.812364 19 C 5.791612 4.944956 4.520747 3.905629 2.442099 20 C 4.865343 3.896891 3.187934 2.689685 1.467323 21 C 5.470361 4.785877 2.599131 1.467168 1.586473 22 C 6.606364 6.171989 3.887745 2.619463 2.679734 23 C 8.505348 8.404687 6.089227 4.792603 4.887780 24 C 8.791703 8.375992 6.050786 4.834703 4.713030 25 C 10.189131 9.646976 7.336453 6.189840 5.937997 26 C 11.279898 10.865250 8.500215 7.333212 7.179263 27 C 12.569537 12.058012 9.711214 8.584656 8.344799 28 C 12.872753 12.166310 9.906930 8.852478 8.463107 29 C 11.938181 11.099433 8.935707 7.939740 7.447847 30 C 10.575028 9.796152 7.606978 6.570268 6.118747 31 C 14.267815 13.502758 11.268995 10.247557 9.817107 32 H 1.080241 3.137409 4.463142 4.870757 5.412256 33 H 3.151316 1.079551 2.875800 4.062012 4.425188 34 H 5.110756 5.455526 4.160095 2.758284 2.217627 35 H 7.344714 6.893899 6.352799 5.386282 3.812874 36 H 5.942260 4.881182 2.756777 2.175345 2.211879 37 H 9.280251 9.329170 7.031018 5.733446 5.866067 38 H 11.216776 10.978730 8.584421 7.387143 7.378664 39 H 13.423797 12.994117 10.615882 9.476086 9.294660 40 H 12.359284 11.379029 9.330760 8.420099 7.826576 41 H 9.895987 8.990356 6.913061 5.949658 5.389106 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904367 3.175880 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783806 2.389211 1.353624 0.000000 20 C 2.439555 2.727922 2.346317 1.338912 0.000000 21 C 2.639087 3.741348 4.074373 3.659003 2.644539 22 C 3.098134 4.146476 4.665072 4.599593 3.857585 23 C 4.748969 5.607963 6.340008 6.639627 6.124040 24 C 4.809403 5.543636 5.970780 6.148830 5.719946 25 C 6.040929 6.588722 6.823555 7.025083 6.759310 26 C 7.158622 7.707391 8.051507 8.348668 8.088142 27 C 8.344277 8.780546 8.990152 9.289458 9.131977 28 C 8.571426 8.888135 8.870746 9.091471 9.043115 29 C 7.673000 7.947846 7.781676 7.900423 7.884214 30 C 6.366498 6.747152 6.681490 6.777214 6.654661 31 C 9.926320 10.166000 10.063052 10.287649 10.314588 32 H 5.547584 6.175098 6.865770 6.523175 5.705496 33 H 5.512946 6.113422 6.001638 4.919245 3.920765 34 H 1.082050 2.112245 3.396711 3.865777 3.430146 35 H 3.310037 2.181119 1.088788 2.160813 3.326641 36 H 3.477879 4.395210 4.393304 3.715554 2.709085 37 H 5.579843 6.384197 7.203216 7.608185 7.135643 38 H 7.262638 7.902392 8.425952 8.776090 8.434439 39 H 9.230057 9.676639 9.957069 10.306634 10.140558 40 H 8.130090 8.300122 7.946999 7.990561 8.072052 41 H 5.773678 6.113721 5.893178 5.864607 5.763522 42 H 4.309151 5.251119 5.278714 4.281631 2.975027 43 H 4.676247 5.872689 6.294017 5.558892 4.224386 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028386 2.508343 1.400615 27 C 7.279654 5.973842 4.409631 3.779562 2.421903 28 C 7.451670 6.309444 5.209109 4.270228 2.794424 29 C 6.492886 5.521990 4.950447 3.765429 2.422063 30 C 5.133216 4.137154 3.768408 2.486316 1.400062 31 C 8.829854 7.727398 6.620195 5.705426 4.229638 32 H 6.295447 7.319365 9.048540 9.453893 10.879171 33 H 5.003022 6.456222 8.792544 8.603242 9.779531 34 H 2.953479 3.063031 4.299726 4.663299 5.987363 35 H 4.923404 5.325336 6.754646 6.300152 6.963823 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737431 2.738096 2.162747 39 H 8.220322 6.865122 5.070722 4.653150 3.404464 40 H 6.953962 6.157771 5.889766 4.632822 3.404749 41 H 4.484964 3.744566 4.035313 2.679169 2.147681 42 H 2.758851 4.154230 6.485939 6.219236 7.373015 43 H 3.082913 4.120033 6.095576 6.159877 7.451850 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720391 32 H 11.912831 13.227971 13.598345 12.712997 11.340654 33 H 11.050888 12.175508 12.169791 11.034517 9.786407 34 H 6.960543 8.219207 8.620574 7.867113 6.541926 35 H 8.145421 8.963257 8.751273 7.671514 6.704284 36 H 6.255148 7.325408 7.327907 6.258896 4.971221 37 H 2.922552 4.252528 5.282346 5.303577 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736071 9.783903 8.717533 7.449430 43 H 8.518491 9.747276 10.032370 9.151061 7.833116 31 32 33 34 35 31 C 0.000000 32 H 15.005807 0.000000 33 H 13.458546 4.166984 0.000000 34 H 10.006980 5.504101 6.080898 0.000000 35 H 9.853140 7.879742 6.995956 4.191210 0.000000 36 H 8.646044 6.865145 4.864167 3.963008 5.178543 37 H 6.621965 9.745312 9.770891 5.004837 7.558319 38 H 4.582936 11.781736 11.257366 6.905167 8.589657 39 H 2.675690 14.045565 13.147785 9.024564 9.917498 40 H 2.676309 13.174811 11.220737 8.448224 7.758635 41 H 4.595884 10.705704 8.914627 6.104882 5.946238 42 H 11.092768 5.195700 2.573314 4.785297 6.272442 43 H 11.397353 4.810913 3.530605 4.753900 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591475 2.279704 0.000000 39 H 8.314145 4.705899 2.453791 0.000000 40 H 6.590734 6.321171 4.956572 4.303199 0.000000 41 H 4.194835 4.776307 4.296273 4.955355 2.475330 42 H 2.491767 7.491307 8.824400 10.690174 8.997789 43 H 3.227701 6.971427 8.519124 10.597549 9.609806 41 42 43 41 H 0.000000 42 H 6.657779 0.000000 43 H 7.235659 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258673 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8793469475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8451987755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000013 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3243 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1989 744. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001396 -0.000000384 0.000000071 2 9 -0.000000237 -0.000001677 0.000000023 3 9 -0.000001048 0.000001311 0.000000273 4 8 0.000001072 0.000000669 -0.000000024 5 1 0.000001247 0.000000845 -0.000000100 6 7 -0.000000384 0.000002301 -0.000000072 7 7 0.000000868 0.000001355 -0.000000082 8 7 0.000000317 0.000001788 -0.000000095 9 7 0.000000171 -0.000000188 0.000000076 10 7 -0.000001036 -0.000001809 0.000000131 11 6 0.000000945 0.000001694 -0.000000056 12 6 0.000000008 0.000001796 -0.000000147 13 6 0.000000242 0.000001679 -0.000000051 14 6 0.000000317 0.000000731 -0.000000116 15 6 -0.000000236 0.000000352 -0.000000097 16 6 0.000000020 -0.000000474 -0.000000068 17 6 -0.000000443 -0.000000755 0.000000049 18 6 -0.000001373 -0.000001090 0.000000182 19 6 -0.000001349 -0.000000051 0.000000328 20 6 -0.000001400 0.000000308 -0.000000124 21 6 0.000000075 0.000000541 0.000000070 22 6 0.000000236 0.000000175 -0.000000080 23 6 0.000001097 -0.000000719 -0.000000180 24 6 0.000000535 -0.000000589 -0.000000061 25 6 0.000000191 -0.000000853 -0.000000029 26 6 0.000000650 -0.000001281 0.000000026 27 6 0.000000328 -0.000001387 0.000000035 28 6 -0.000000445 -0.000001376 0.000000079 29 6 -0.000000939 -0.000001121 0.000000207 30 6 -0.000000587 -0.000000790 0.000000086 31 6 -0.000000637 -0.000001965 -0.000000152 32 1 0.000000981 0.000001493 -0.000000076 33 1 -0.000000737 0.000002348 0.000000054 34 1 0.000000598 -0.000000643 -0.000000052 35 1 -0.000001614 -0.000001368 0.000000114 36 1 -0.000000366 0.000000867 0.000000034 37 1 0.000001618 -0.000001035 -0.000000160 38 1 0.000001256 -0.000001287 -0.000000100 39 1 0.000000711 -0.000001770 -0.000000093 40 1 -0.000001485 -0.000001043 0.000000119 41 1 -0.000000918 -0.000000525 0.000000087 42 1 -0.000000299 0.000001898 0.000000032 43 1 0.000000654 0.000002027 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000609 RMS 0.000000120 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 124 187 DE= 2.36D-11 DEPred=-1.36D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00416 0.00700 0.00877 0.01131 0.01291 Eigenvalues --- 0.01304 0.01586 0.01634 0.01743 0.01830 Eigenvalues --- 0.01888 0.01957 0.02052 0.02078 0.02104 Eigenvalues --- 0.02137 0.02157 0.02168 0.02203 0.02213 Eigenvalues --- 0.02236 0.02248 0.02281 0.02403 0.02455 Eigenvalues --- 0.02531 0.02591 0.02623 0.02698 0.02978 Eigenvalues --- 0.03569 0.04391 0.05178 0.05394 0.05782 Eigenvalues --- 0.05947 0.06383 0.06718 0.07372 0.07766 Eigenvalues --- 0.08066 0.08503 0.09148 0.10260 0.12682 Eigenvalues --- 0.13332 0.14868 0.15739 0.15875 0.15970 Eigenvalues --- 0.16000 0.16006 0.16017 0.16052 0.16097 Eigenvalues --- 0.16741 0.17873 0.18417 0.20023 0.21337 Eigenvalues --- 0.21979 0.22542 0.22872 0.23111 0.23902 Eigenvalues --- 0.24253 0.24380 0.24592 0.24992 0.25018 Eigenvalues --- 0.25633 0.25758 0.26073 0.27322 0.28202 Eigenvalues --- 0.29077 0.30012 0.30872 0.31323 0.32453 Eigenvalues --- 0.32857 0.33308 0.34419 0.34830 0.35027 Eigenvalues --- 0.35084 0.35239 0.35301 0.35385 0.35425 Eigenvalues --- 0.35471 0.35534 0.35662 0.35793 0.35937 Eigenvalues --- 0.35991 0.36083 0.36703 0.40700 0.41724 Eigenvalues --- 0.42571 0.42682 0.43405 0.45868 0.46607 Eigenvalues --- 0.46730 0.47853 0.48468 0.48625 0.49976 Eigenvalues --- 0.50643 0.51321 0.52004 0.52558 0.53883 Eigenvalues --- 0.54887 0.56951 0.57724 0.58297 0.61343 Eigenvalues --- 0.64791 0.67516 1.28599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.11733997D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.15664996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77255 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 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0.00001 1.28510 D78 -1.87337 0.00000 0.00000 0.00001 0.00001 -1.87336 D79 -2.66927 -0.00000 0.00000 0.00001 0.00001 -2.66927 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95251 -0.00000 0.00000 0.00000 0.00000 -2.95251 D86 0.18969 -0.00000 0.00000 0.00000 0.00000 0.18969 D87 0.19963 0.00000 0.00000 0.00000 0.00000 0.19964 D88 -2.94135 0.00000 0.00000 0.00000 0.00000 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.482044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727208 5.241085 7.313614 2 9 0 -1.081358 8.017130 3.886893 3 9 0 3.942445 9.708332 4.066157 4 8 0 3.113872 5.632728 4.849606 5 1 0 3.282133 5.418396 3.910316 6 7 0 5.206247 7.486954 0.927401 7 7 0 4.349418 6.049177 2.434143 8 7 0 4.957289 7.084208 3.061989 9 7 0 2.067188 7.504667 8.473890 10 7 0 -0.540578 9.411117 15.373817 11 6 0 4.522825 6.339694 1.157282 12 6 0 5.457088 7.928645 2.149186 13 6 0 4.960866 7.154024 4.513247 14 6 0 3.562654 6.916477 5.053997 15 6 0 2.450274 8.030520 4.955648 16 6 0 1.092426 7.559609 4.617336 17 6 0 0.153113 8.435546 4.211294 18 6 0 0.395678 9.854125 4.353579 19 6 0 1.685388 10.264649 4.333175 20 6 0 2.693466 9.394603 4.472771 21 6 0 3.119545 7.537861 6.307040 22 6 0 2.338262 6.871691 7.369263 23 6 0 1.066919 5.465428 8.879550 24 6 0 1.346006 6.720199 9.346121 25 6 0 0.942467 7.281829 10.650002 26 6 0 0.409297 6.470511 11.659564 27 6 0 0.024130 7.012989 12.874861 28 6 0 0.174531 8.386495 13.099246 29 6 0 0.712718 9.206916 12.101776 30 6 0 1.092275 8.653148 10.889199 31 6 0 -0.220861 8.953124 14.357194 32 1 0 4.143348 5.700727 0.373292 33 1 0 5.982898 8.833427 2.414370 34 1 0 0.856113 6.508065 4.713479 35 1 0 -0.443189 10.491865 4.627527 36 1 0 3.765446 8.310115 6.711938 37 1 0 0.508855 4.673439 9.356969 38 1 0 0.301155 5.402508 11.506943 39 1 0 -0.386389 6.377583 13.651145 40 1 0 0.829858 10.270148 12.277756 41 1 0 1.509420 9.282298 10.112207 42 1 0 5.360752 8.120042 4.807268 43 1 0 5.603800 6.363898 4.908947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228469 0.000000 3 F 5.950593 5.303857 0.000000 4 O 2.854393 4.920584 4.232125 0.000000 5 H 3.745887 5.078781 4.343253 0.978016 0.000000 6 N 7.611265 6.969481 4.047655 4.816626 4.108397 7 N 5.598057 5.956228 4.027221 2.744898 1.927711 8 N 5.648615 6.165717 2.987355 2.949671 2.510127 9 N 2.566248 5.587173 5.272651 4.211311 5.162832 10 N 9.354083 11.583827 12.167539 11.763938 12.726617 11 C 6.850026 6.455342 4.488443 4.014749 3.157104 12 C 6.914209 6.765998 3.022616 4.249019 3.759435 13 C 4.685930 6.135613 2.785958 2.416375 2.488790 14 C 3.358820 4.913290 2.985720 1.375207 1.905504 15 C 3.723409 3.689830 2.415124 2.490184 2.933922 16 C 3.612260 2.338420 3.611567 2.802333 3.143165 17 C 4.723002 1.343215 4.000011 4.126661 4.357126 18 C 5.640472 2.402911 3.561380 5.045277 5.310724 19 C 5.841315 3.592408 2.339892 4.874625 5.120017 20 C 5.124037 4.060785 1.350449 3.804005 4.058707 21 C 2.868270 4.871796 3.226402 2.398683 3.203569 22 C 1.742228 5.013255 4.640091 2.912949 3.868756 23 C 1.714196 6.004407 7.031333 4.523103 5.440834 24 C 2.542474 6.113697 6.599125 4.952433 5.915340 25 C 3.988977 7.097618 7.631173 6.409301 7.373588 26 C 4.704854 8.064025 8.979224 7.375102 8.331325 27 C 6.080097 9.111201 10.010562 8.709555 9.670594 28 C 6.765940 9.304899 9.876291 9.180388 10.144123 29 C 6.299483 8.492267 8.674891 8.434117 9.383752 30 C 4.982983 7.359449 7.469323 7.048864 7.997744 31 C 8.196720 10.547215 11.126945 10.608474 11.571626 32 H 7.363224 6.708850 5.453303 4.593673 3.651292 33 H 7.417440 7.262119 2.767184 4.940259 4.603740 34 H 3.020721 2.591199 4.492903 2.425330 2.778133 35 H 6.284615 2.660848 4.490306 6.026046 6.335022 36 H 3.733011 5.617671 2.997749 3.325844 4.055209 37 H 2.445793 6.605360 8.070464 5.293644 6.157277 38 H 4.432120 8.173907 9.336188 7.230803 8.160590 39 H 6.776667 9.925307 11.031985 9.501248 10.452839 40 H 7.123161 8.895810 8.799671 9.049851 9.978337 41 H 4.920463 6.860562 6.531144 6.602166 7.519023 42 H 5.269991 6.508338 2.254663 3.352163 3.524780 43 H 4.697988 6.961976 3.828268 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173342 6.618578 6.149646 0.000000 10 N 15.666120 14.235514 13.682914 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400700 12 C 1.323167 2.200120 1.340179 7.188397 14.596594 13 C 3.609618 2.432535 1.452941 4.917624 12.381936 14 C 4.478353 2.869642 2.437466 3.778631 11.382373 15 C 4.910970 3.726990 3.281246 3.577891 10.926549 16 C 5.526701 4.201873 4.193123 3.978215 11.036153 17 C 6.100652 5.144123 5.121243 4.764446 11.226524 18 C 6.362686 5.813254 5.490805 5.029003 11.068807 19 C 5.631282 5.336064 4.736713 4.990872 11.295097 20 C 4.745824 4.253241 3.528899 4.469120 11.370668 21 C 5.770393 4.327598 3.756789 2.409107 9.955502 22 C 7.078239 5.392280 5.045501 1.301669 8.877459 23 C 9.190065 7.256641 7.183276 2.307292 7.767110 24 C 9.293235 7.566121 7.257009 1.377055 6.865374 25 C 10.618422 8.979259 8.586955 2.459699 5.389593 26 C 11.799289 10.040442 9.745725 3.737191 4.831677 27 C 13.031531 11.342206 10.983333 4.876923 3.509230 28 C 13.201559 11.689190 11.194519 5.074809 2.595169 29 C 12.166213 10.800927 10.209800 4.230106 3.509800 30 C 10.840766 9.427493 8.869337 2.846609 4.832444 31 C 14.558932 13.095018 12.565339 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146885 33 H 2.151106 3.228110 2.128626 7.335951 14.520217 34 H 5.849468 4.196324 4.458588 4.074385 11.136483 35 H 7.391655 6.893294 6.574816 5.479038 10.800937 36 H 6.017838 4.873643 4.030567 2.576296 9.735614 37 H 10.051815 8.035428 8.076333 3.350236 7.729771 38 H 11.846162 9.956019 9.789022 4.091131 5.632954 39 H 13.942810 12.180183 11.882106 5.839034 3.491948 40 H 12.479164 11.273891 10.588497 4.862949 3.493081 41 H 10.062329 8.801780 8.150152 2.480959 5.648329 42 H 3.934214 3.308020 2.069235 4.966928 12.171463 43 H 4.155961 2.792343 2.085205 5.149543 12.512090 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612657 1.517840 0.000000 15 C 4.645637 4.114308 2.695744 1.577388 0.000000 16 C 5.022729 5.027745 3.891036 2.589656 1.476471 17 C 5.728349 5.713264 4.984773 3.826577 2.448481 18 C 6.292923 5.846767 5.306315 4.376082 2.812364 19 C 5.791599 4.944941 4.520749 3.905633 2.442101 20 C 4.865336 3.896882 3.187936 2.689687 1.467322 21 C 5.470358 4.785871 2.599132 1.467167 1.586473 22 C 6.606364 6.171987 3.887749 2.619465 2.679733 23 C 8.505355 8.404690 6.089235 4.792608 4.887779 24 C 8.791703 8.375989 6.050792 4.834705 4.713025 25 C 10.189128 9.646970 7.336459 6.189841 5.937987 26 C 11.279901 10.865248 8.500225 7.333216 7.179255 27 C 12.569537 12.058008 9.711223 8.584659 8.344788 28 C 12.872745 12.166299 9.906936 8.852477 8.463091 29 C 11.938167 11.099417 8.935710 7.939737 7.447829 30 C 10.575016 9.796138 7.606980 6.570265 6.118730 31 C 14.267805 13.502745 11.269000 10.247555 9.817089 32 H 1.080241 3.137408 4.463141 4.870755 5.412247 33 H 3.151315 1.079551 2.875800 4.062008 4.425176 34 H 5.110740 5.455512 4.160091 2.758282 2.217626 35 H 7.344687 6.893877 6.352799 5.386284 3.812875 36 H 5.942255 4.881176 2.756778 2.175344 2.211878 37 H 9.280260 9.329174 7.031028 5.733452 5.866066 38 H 11.216787 10.978734 8.584434 7.387150 7.378660 39 H 13.423801 12.994116 10.615893 9.476091 9.294651 40 H 12.359265 11.379008 9.330759 8.420094 7.826555 41 H 9.895970 8.990337 6.913059 5.949652 5.389087 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904368 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741352 4.074377 3.659006 2.644537 22 C 3.098135 4.146478 4.665072 4.599591 3.857579 23 C 4.748970 5.607964 6.340004 6.639620 6.124032 24 C 4.809399 5.543631 5.970770 6.148816 5.719932 25 C 6.040920 6.588710 6.823536 7.025059 6.759289 26 C 7.158616 7.707381 8.051488 8.348645 8.088123 27 C 8.344266 8.780530 8.990126 9.289429 9.131952 28 C 8.571410 8.888113 8.870713 9.091433 9.043085 29 C 7.672981 7.947822 7.781642 7.900383 7.884180 30 C 6.366483 6.747132 6.681462 6.777180 6.654631 31 C 9.926301 10.165974 10.063014 10.287607 10.314554 32 H 5.547565 6.175069 6.865743 6.523161 5.705489 33 H 5.512929 6.113398 6.001615 4.919227 3.920752 34 H 1.082050 2.112245 3.396711 3.865780 3.430146 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395214 4.393309 3.715556 2.709082 37 H 5.579844 6.384197 7.203210 7.608178 7.135636 38 H 7.262636 7.902387 8.425939 8.776074 8.434426 39 H 9.230048 9.676624 9.957043 10.306605 10.140535 40 H 8.130068 8.300094 7.946961 7.990516 8.072014 41 H 5.773660 6.113700 5.893149 5.864571 5.763489 42 H 4.309150 5.251118 5.278716 4.281636 2.975031 43 H 4.676244 5.872685 6.294017 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093783 4.721074 3.028388 2.508344 1.400615 27 C 7.279654 5.973842 4.409633 3.779562 2.421903 28 C 7.451667 6.309443 5.209109 4.270228 2.794424 29 C 6.492882 5.521988 4.950447 3.765428 2.422063 30 C 5.133212 4.137152 3.768407 2.486315 1.400062 31 C 8.829851 7.727397 6.620195 5.705426 4.229637 32 H 6.295443 7.319364 9.048547 9.453893 10.879168 33 H 5.003015 6.456217 8.792544 8.603236 9.779521 34 H 2.953480 3.063034 4.299731 4.663300 5.987360 35 H 4.923412 5.325340 6.754643 6.300144 6.963806 36 H 1.085130 2.130257 4.480272 3.914133 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840320 2.737434 2.738097 2.162748 39 H 8.220322 6.865123 5.070724 4.653151 3.404464 40 H 6.953956 6.157768 5.889766 4.632822 3.404749 41 H 4.484959 3.744563 4.035312 2.679168 2.147681 42 H 2.758852 4.154233 6.485944 6.219239 7.373018 43 H 3.082916 4.120042 6.095591 6.159892 7.451868 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912835 13.227971 13.598336 12.712982 11.340641 33 H 11.050883 12.175499 12.169776 11.034497 9.786390 34 H 6.960543 8.219204 8.620565 7.867102 6.541917 35 H 8.145402 8.963231 8.751240 7.671481 6.704258 36 H 6.255148 7.325408 7.327906 6.258893 4.971219 37 H 2.922555 4.252531 5.282348 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613468 9.736076 9.783905 8.717532 7.449429 43 H 8.518512 9.747298 10.032390 9.151077 7.833131 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458529 4.166984 0.000000 34 H 10.006969 5.504083 6.080882 0.000000 35 H 9.853100 7.879711 6.995933 4.191209 0.000000 36 H 8.646042 6.865140 4.864159 3.963010 5.178553 37 H 6.621967 9.745322 9.770892 5.004842 7.558313 38 H 4.582937 11.781747 11.257366 6.905172 8.589644 39 H 2.675690 14.045569 13.147779 9.024562 9.917471 40 H 2.676308 13.174790 11.220712 8.448210 7.758597 41 H 4.595884 10.705685 8.914605 6.104871 5.946213 42 H 11.092769 5.195700 2.573314 4.785294 6.272447 43 H 11.397374 4.810913 3.530610 4.753896 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591476 2.279708 0.000000 39 H 8.314145 4.705903 2.453791 0.000000 40 H 6.590731 6.321171 4.956572 4.303199 0.000000 41 H 4.194832 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491312 8.824407 10.690180 8.997786 43 H 3.227705 6.971442 8.519146 10.597573 9.609821 41 42 43 41 H 0.000000 42 H 6.657776 0.000000 43 H 7.235669 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799558476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458076484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000018 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2287 1636. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001322 -0.000000186 -0.000000251 2 9 -0.000000264 -0.000001644 0.000000047 3 9 -0.000001310 0.000001035 -0.000000062 4 8 0.000001099 0.000000597 -0.000000114 5 1 0.000001161 0.000000767 -0.000000131 6 7 0.000000265 0.000001847 0.000000044 7 7 0.000000794 0.000001512 -0.000000120 8 7 0.000000196 0.000001802 0.000000022 9 7 -0.000000004 -0.000000088 -0.000000076 10 7 -0.000000924 -0.000002089 0.000000087 11 6 0.000000604 0.000001551 -0.000000104 12 6 -0.000000297 0.000002235 0.000000020 13 6 0.000000214 0.000001723 -0.000000003 14 6 0.000000342 0.000000941 0.000000047 15 6 -0.000000259 0.000000215 0.000000074 16 6 -0.000000030 -0.000000448 0.000000072 17 6 -0.000000491 -0.000001185 0.000000082 18 6 -0.000001222 -0.000000668 0.000000062 19 6 -0.000001667 -0.000000158 -0.000000050 20 6 -0.000000713 0.000000457 0.000000353 21 6 -0.000000021 0.000000586 -0.000000061 22 6 0.000000469 0.000000010 -0.000000031 23 6 0.000001224 -0.000000703 -0.000000087 24 6 0.000000499 -0.000000605 -0.000000003 25 6 0.000000191 -0.000000890 0.000000012 26 6 0.000000648 -0.000001196 -0.000000117 27 6 0.000000370 -0.000001633 -0.000000046 28 6 -0.000000384 -0.000001523 0.000000007 29 6 -0.000000827 -0.000001017 -0.000000032 30 6 -0.000000580 -0.000000825 0.000000025 31 6 -0.000000847 -0.000001486 0.000000322 32 1 0.000001072 0.000001415 -0.000000114 33 1 -0.000000706 0.000002372 0.000000054 34 1 0.000000601 -0.000000591 -0.000000048 35 1 -0.000001639 -0.000001328 0.000000192 36 1 -0.000000437 0.000000932 0.000000028 37 1 0.000001654 -0.000001063 -0.000000139 38 1 0.000001232 -0.000001273 -0.000000109 39 1 0.000000712 -0.000001782 -0.000000018 40 1 -0.000001480 -0.000001010 0.000000168 41 1 -0.000000960 -0.000000539 0.000000092 42 1 -0.000000309 0.000001897 0.000000004 43 1 0.000000701 0.000002033 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000588 RMS 0.000000117 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 124 188 DE= -2.73D-12 DEPred=-2.48D-11 R= 1.10D-01 Trust test= 1.10D-01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00418 0.00697 0.00879 0.01118 0.01249 Eigenvalues --- 0.01304 0.01593 0.01629 0.01740 0.01830 Eigenvalues --- 0.01890 0.01957 0.02043 0.02079 0.02104 Eigenvalues --- 0.02136 0.02156 0.02168 0.02203 0.02213 Eigenvalues --- 0.02238 0.02253 0.02280 0.02371 0.02459 Eigenvalues --- 0.02530 0.02589 0.02633 0.02699 0.02947 Eigenvalues --- 0.03563 0.04263 0.05099 0.05390 0.05709 Eigenvalues --- 0.05890 0.06237 0.06728 0.07236 0.07929 Eigenvalues --- 0.08084 0.08590 0.09148 0.10273 0.12706 Eigenvalues --- 0.13374 0.14871 0.15738 0.15875 0.15970 Eigenvalues --- 0.16000 0.16006 0.16017 0.16052 0.16100 Eigenvalues --- 0.16716 0.17872 0.18378 0.20031 0.21315 Eigenvalues --- 0.21978 0.22543 0.22872 0.23109 0.23902 Eigenvalues --- 0.24260 0.24365 0.24596 0.24992 0.25018 Eigenvalues --- 0.25599 0.25820 0.26064 0.27265 0.28182 Eigenvalues --- 0.29267 0.30101 0.30948 0.31237 0.32455 Eigenvalues --- 0.32999 0.33438 0.34425 0.34842 0.35026 Eigenvalues --- 0.35085 0.35240 0.35324 0.35401 0.35426 Eigenvalues --- 0.35482 0.35546 0.35683 0.35794 0.35982 Eigenvalues --- 0.36027 0.36149 0.36730 0.40778 0.41904 Eigenvalues --- 0.42567 0.42673 0.43504 0.45866 0.46609 Eigenvalues --- 0.46756 0.47866 0.48475 0.48654 0.49975 Eigenvalues --- 0.50699 0.51344 0.51991 0.52558 0.54105 Eigenvalues --- 0.54900 0.56957 0.58017 0.58595 0.61341 Eigenvalues --- 0.64837 0.67778 1.28585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.03594524D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.18211125D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 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2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00001 -0.00001 3.13209 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 0.00000 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1.21466 D23 2.27153 0.00000 0.00000 0.00001 0.00001 2.27154 D24 0.11742 0.00000 0.00000 0.00001 0.00001 0.11743 D25 -1.95548 0.00000 0.00000 0.00001 0.00001 -1.95547 D26 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D27 -3.13013 0.00000 0.00000 0.00001 0.00001 -3.13013 D28 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D29 -3.13479 -0.00000 0.00000 -0.00001 -0.00001 -3.13479 D30 1.17766 -0.00000 0.00000 -0.00000 -0.00000 1.17766 D31 -1.30761 -0.00000 0.00000 -0.00001 -0.00001 -1.30762 D32 -2.61339 -0.00000 0.00000 -0.00001 -0.00001 -2.61340 D33 -2.99416 0.00000 0.00000 -0.00000 -0.00000 -2.99416 D34 0.80376 -0.00000 0.00000 -0.00001 -0.00001 0.80375 D35 -0.50202 -0.00000 0.00000 -0.00001 -0.00001 -0.50203 D36 -0.89698 0.00000 0.00000 -0.00000 -0.00000 -0.89699 D37 2.90093 -0.00000 0.00000 -0.00001 -0.00001 2.90092 D38 1.59515 -0.00000 0.00000 -0.00001 -0.00001 1.59514 D39 -0.03266 0.00000 0.00000 0.00000 0.00000 -0.03266 D40 -2.58362 0.00000 0.00000 0.00001 0.00001 -2.58361 D41 2.44270 0.00000 0.00000 0.00001 0.00001 2.44270 D42 -0.10826 0.00000 0.00000 0.00001 0.00001 -0.10825 D43 0.08116 0.00000 0.00000 0.00000 0.00000 0.08116 D44 2.67814 -0.00000 0.00000 -0.00000 -0.00000 2.67814 D45 -2.39967 0.00000 0.00000 0.00001 0.00001 -2.39966 D46 0.19731 0.00000 0.00000 0.00000 0.00000 0.19731 D47 -2.87510 -0.00000 0.00000 -0.00000 -0.00000 -2.87511 D48 0.28283 -0.00000 0.00000 -0.00000 -0.00000 0.28283 D49 -0.25399 -0.00000 0.00000 -0.00001 -0.00001 -0.25400 D50 2.90395 -0.00000 0.00000 -0.00000 -0.00000 2.90394 D51 2.30981 0.00000 0.00000 -0.00001 -0.00001 2.30980 D52 -0.81544 0.00000 0.00000 -0.00000 -0.00000 -0.81545 D53 0.02046 0.00000 0.00000 0.00001 0.00001 0.02048 D54 3.06500 -0.00000 0.00000 0.00000 0.00000 3.06500 D55 -2.55091 0.00000 0.00000 0.00001 0.00001 -2.55090 D56 0.49362 -0.00000 0.00000 0.00000 0.00000 0.49363 D57 1.17486 0.00000 0.00000 0.00002 0.00002 1.17487 D58 -2.06379 -0.00000 0.00000 0.00000 0.00000 -2.06379 D59 -0.23623 0.00000 0.00000 0.00001 0.00001 -0.23622 D60 -2.57341 0.00000 0.00000 0.00001 0.00001 -2.57341 D61 2.28089 0.00000 0.00000 0.00001 0.00001 2.28090 D62 -0.05630 0.00000 0.00000 0.00000 0.00000 -0.05629 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 -0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 -0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00001 -0.00001 2.71212 D73 2.79425 -0.00000 0.00000 -0.00001 -0.00001 2.79424 D74 -0.24736 0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05143 -0.00000 0.00000 -0.00001 -0.00001 -0.05144 D76 3.07330 -0.00000 0.00000 -0.00001 -0.00001 3.07329 D77 1.28510 -0.00000 0.00000 -0.00001 -0.00001 1.28508 D78 -1.87336 -0.00000 0.00000 -0.00001 -0.00001 -1.87337 D79 -2.66927 0.00000 0.00000 -0.00001 -0.00001 -2.66927 D80 0.45547 -0.00000 0.00000 -0.00001 -0.00001 0.45546 D81 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12201 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95251 0.00000 0.00000 0.00000 0.00000 -2.95251 D86 0.18969 0.00000 0.00000 0.00000 0.00000 0.18969 D87 0.19964 -0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94135 -0.00000 0.00000 -0.00000 -0.00000 -2.94135 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.542854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727189 5.241104 7.313604 2 9 0 -1.081369 8.017135 3.886880 3 9 0 3.942433 9.708327 4.066115 4 8 0 3.113865 5.632737 4.849611 5 1 0 3.282130 5.418401 3.910322 6 7 0 5.206285 7.486923 0.927410 7 7 0 4.349429 6.049168 2.434157 8 7 0 4.957295 7.084205 3.061999 9 7 0 2.067172 7.504682 8.473886 10 7 0 -0.540545 9.411084 15.373847 11 6 0 4.522854 6.339669 1.157295 12 6 0 5.457108 7.928629 2.149194 13 6 0 4.960859 7.154034 4.513256 14 6 0 3.562643 6.916490 5.053997 15 6 0 2.450264 8.030529 4.955636 16 6 0 1.092414 7.559617 4.617325 17 6 0 0.153102 8.435552 4.211278 18 6 0 0.395669 9.854132 4.353553 19 6 0 1.685380 10.264651 4.333143 20 6 0 2.693457 9.394607 4.472746 21 6 0 3.119527 7.537880 6.307035 22 6 0 2.338243 6.871709 7.369256 23 6 0 1.066908 5.465440 8.879544 24 6 0 1.345994 6.720210 9.346117 25 6 0 0.942464 7.281832 10.650004 26 6 0 0.409303 6.470507 11.659565 27 6 0 0.024145 7.012976 12.874869 28 6 0 0.174546 8.386481 13.099262 29 6 0 0.712723 9.206909 12.101792 30 6 0 1.092271 8.653150 10.889209 31 6 0 -0.220837 8.953101 14.357217 32 1 0 4.143385 5.700694 0.373308 33 1 0 5.982919 8.833413 2.414373 34 1 0 0.856101 6.508074 4.713474 35 1 0 -0.443196 10.491876 4.627501 36 1 0 3.765424 8.310137 6.711933 37 1 0 0.508848 4.673447 9.356962 38 1 0 0.301161 5.402505 11.506938 39 1 0 -0.386367 6.377565 13.651152 40 1 0 0.829863 10.270141 12.277778 41 1 0 1.509409 9.282305 10.112217 42 1 0 5.360741 8.120055 4.807272 43 1 0 5.603791 6.363913 4.908970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228460 0.000000 3 F 5.950595 5.303852 0.000000 4 O 2.854384 4.920589 4.232118 0.000000 5 H 3.745878 5.078789 4.343241 0.978016 0.000000 6 N 7.611260 6.969518 4.047644 4.816626 4.108396 7 N 5.598045 5.956246 4.027204 2.744895 1.927708 8 N 5.648606 6.165733 2.987342 2.949669 2.510126 9 N 2.566248 5.587177 5.272676 4.211308 5.162830 10 N 9.354083 11.583868 12.167590 11.763935 12.726616 11 C 6.850016 6.455373 4.488427 4.014748 3.157102 12 C 6.914204 6.766024 3.022607 4.249019 3.759435 13 C 4.685922 6.135619 2.785954 2.416375 2.488791 14 C 3.358814 4.913292 2.985718 1.375208 1.905505 15 C 3.723404 3.689831 2.415125 2.490183 2.933922 16 C 3.612252 2.338420 3.611564 2.802335 3.143169 17 C 4.722994 1.343215 4.000008 4.126664 4.357131 18 C 5.640467 2.402911 3.561379 5.045278 5.310727 19 C 5.841312 3.592406 2.339892 4.874622 5.120013 20 C 5.124035 4.060786 1.350448 3.804003 4.058704 21 C 2.868269 4.871793 3.226413 2.398684 3.203570 22 C 1.742228 5.013252 4.640105 2.912946 3.868753 23 C 1.714196 6.004410 7.031347 4.523094 5.440826 24 C 2.542474 6.113705 6.599149 4.952427 5.915335 25 C 3.988977 7.097636 7.631206 6.409295 7.373583 26 C 4.704853 8.064044 8.979253 7.375093 8.331316 27 C 6.080096 9.111227 10.010597 8.709546 9.670586 28 C 6.765940 9.304930 9.876335 9.180383 10.144121 29 C 6.299484 8.492297 8.674939 8.434116 9.383753 30 C 4.982984 7.359473 7.469367 7.048863 7.997746 31 C 8.196720 10.547252 11.126993 10.608470 11.571625 32 H 7.363215 6.708886 5.453286 4.593672 3.651291 33 H 7.417437 7.262145 2.767184 4.940261 4.603741 34 H 3.020709 2.591200 4.492900 2.425334 2.778139 35 H 6.284610 2.660851 4.490306 6.026047 6.335025 36 H 3.733012 5.617667 2.997769 3.325845 4.055211 37 H 2.445793 6.605365 8.070477 5.293634 6.157267 38 H 4.432117 8.173920 9.336211 7.230789 8.160576 39 H 6.776665 9.925333 11.032019 9.501238 10.452829 40 H 7.123162 8.895843 8.799725 9.049854 9.978342 41 H 4.920465 6.860584 6.531191 6.602170 7.519029 42 H 5.269987 6.508341 2.254666 3.352163 3.524781 43 H 4.697979 6.961981 3.828266 2.595742 2.698407 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173350 6.618576 6.149646 0.000000 10 N 15.666141 14.235515 13.682917 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805136 15.400713 12 C 1.323167 2.200120 1.340179 7.188403 14.596608 13 C 3.609618 2.432535 1.452941 4.917619 12.381929 14 C 4.478356 2.869641 2.437466 3.778630 11.382375 15 C 4.910984 3.726993 3.281250 3.577899 10.926572 16 C 5.526725 4.201883 4.193132 3.978220 11.036179 17 C 6.100684 5.144138 5.121256 4.764453 11.226564 18 C 6.362717 5.813265 5.490815 5.029014 11.068860 19 C 5.631302 5.336066 4.736716 4.990887 11.295152 20 C 4.745837 4.253240 3.528899 4.469136 11.370710 21 C 5.770400 4.327598 3.756790 2.409108 9.955506 22 C 7.078244 5.392276 5.045498 1.301669 8.877461 23 C 9.190063 7.256631 7.183268 2.307292 7.767109 24 C 9.293240 7.566115 7.257005 1.377055 6.865374 25 C 10.618431 8.979255 8.586953 2.459699 5.389593 26 C 11.799292 10.040432 9.745717 3.737191 4.831676 27 C 13.031538 11.342199 10.983327 4.876923 3.509229 28 C 13.201575 11.689189 11.194519 5.074810 2.595169 29 C 12.166235 10.800931 10.209805 4.230107 3.509802 30 C 10.840785 9.427497 8.869341 2.846611 4.832446 31 C 14.558951 13.095019 12.565341 6.476611 1.159956 32 H 2.151139 2.100236 3.131391 8.554789 16.146900 33 H 2.151106 3.228110 2.128627 7.335959 14.520235 34 H 5.849489 4.196334 4.458598 4.074386 11.136501 35 H 7.391688 6.893306 6.574825 5.479046 10.800997 36 H 6.017845 4.873644 4.030569 2.576296 9.735616 37 H 10.051811 8.035415 8.076323 3.350236 7.729769 38 H 11.846158 9.956003 9.789009 4.091130 5.632953 39 H 13.942813 12.180172 11.882097 5.839035 3.491946 40 H 12.479192 11.273901 10.588507 4.862951 3.493084 41 H 10.062354 8.801789 8.150162 2.480962 5.648331 42 H 3.934214 3.308020 2.069235 4.966925 12.171460 43 H 4.155957 2.792344 2.085204 5.149530 12.512065 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054506 3.612659 1.517839 0.000000 15 C 4.645647 4.114319 2.695744 1.577386 0.000000 16 C 5.022748 5.027762 3.891040 2.589658 1.476471 17 C 5.728374 5.713287 4.984778 3.826578 2.448482 18 C 6.292946 5.846788 5.306317 4.376082 2.812364 19 C 5.791611 4.944954 4.520746 3.905629 2.442099 20 C 4.865342 3.896890 3.187934 2.689685 1.467323 21 C 5.470362 4.785876 2.599131 1.467168 1.586473 22 C 6.606365 6.171989 3.887744 2.619463 2.679734 23 C 8.505349 8.404688 6.089226 4.792603 4.887781 24 C 8.791704 8.375992 6.050785 4.834703 4.713032 25 C 10.189132 9.646976 7.336451 6.189840 5.938000 26 C 11.279898 10.865249 8.500212 7.333211 7.179266 27 C 12.569537 12.058011 9.711211 8.584656 8.344802 28 C 12.872754 12.166309 9.906928 8.852478 8.463110 29 C 11.938182 11.099433 8.935706 7.939741 7.447850 30 C 10.575029 9.796152 7.606977 6.570268 6.118749 31 C 14.267816 13.502757 11.268992 10.247557 9.817110 32 H 1.080241 3.137409 4.463142 4.870757 5.412257 33 H 3.151316 1.079551 2.875800 4.062012 4.425188 34 H 5.110758 5.455527 4.160095 2.758284 2.217627 35 H 7.344712 6.893898 6.352799 5.386282 3.812874 36 H 5.942259 4.881181 2.756777 2.175345 2.211879 37 H 9.280252 9.329170 7.031017 5.733447 5.866069 38 H 11.216777 10.978728 8.584418 7.387142 7.378666 39 H 13.423798 12.994116 10.615878 9.476085 9.294663 40 H 12.359286 11.379029 9.330759 8.420100 7.826578 41 H 9.895988 8.990356 6.913061 5.949659 5.389107 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904367 3.175880 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446185 0.000000 19 C 2.783806 2.389211 1.353624 0.000000 20 C 2.439556 2.727922 2.346317 1.338912 0.000000 21 C 2.639087 3.741349 4.074374 3.659004 2.644539 22 C 3.098134 4.146477 4.665073 4.599595 3.857585 23 C 4.748972 5.607968 6.340013 6.639631 6.124042 24 C 4.809406 5.543641 5.970786 6.148834 5.719948 25 C 6.040933 6.588729 6.823563 7.025089 6.759313 26 C 7.158628 7.707400 8.051516 8.348675 8.088145 27 C 8.344283 8.780556 8.990163 9.289466 9.131981 28 C 8.571432 8.888145 8.870756 9.091479 9.043119 29 C 7.673004 7.947853 7.781685 7.900430 7.884217 30 C 6.366502 6.747158 6.681497 6.777220 6.654664 31 C 9.926326 10.166010 10.063063 10.287657 10.314592 32 H 5.547585 6.175098 6.865769 6.523174 5.705496 33 H 5.512947 6.113422 6.001637 4.919244 3.920764 34 H 1.082050 2.112245 3.396711 3.865777 3.430147 35 H 3.310037 2.181119 1.088788 2.160812 3.326641 36 H 3.477880 4.395210 4.393305 3.715555 2.709086 37 H 5.579847 6.384203 7.203222 7.608190 7.135646 38 H 7.262643 7.902401 8.425962 8.776096 8.434443 39 H 9.230064 9.676650 9.957080 10.306642 10.140562 40 H 8.130094 8.300129 7.947008 7.990568 8.072055 41 H 5.773680 6.113725 5.893183 5.864611 5.763524 42 H 4.309151 5.251119 5.278714 4.281632 2.975028 43 H 4.676247 5.872689 6.294017 5.558892 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588832 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028386 2.508343 1.400615 27 C 7.279654 5.973841 4.409631 3.779562 2.421903 28 C 7.451670 6.309444 5.209109 4.270228 2.794424 29 C 6.492887 5.521990 4.950447 3.765429 2.422063 30 C 5.133217 4.137154 3.768407 2.486316 1.400062 31 C 8.829854 7.727398 6.620195 5.705426 4.229638 32 H 6.295447 7.319365 9.048542 9.453894 10.879173 33 H 5.003022 6.456222 8.792544 8.603241 9.779530 34 H 2.953479 3.063031 4.299728 4.663302 5.987367 35 H 4.923405 5.325339 6.754653 6.300159 6.963833 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737431 2.738096 2.162747 39 H 8.220321 6.865122 5.070723 4.653150 3.404464 40 H 6.953962 6.157771 5.889766 4.632822 3.404749 41 H 4.484965 3.744566 4.035313 2.679169 2.147681 42 H 2.758851 4.154230 6.485938 6.219234 7.373013 43 H 3.082913 4.120033 6.095574 6.159875 7.451847 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720391 32 H 11.912833 13.227973 13.598347 12.712999 11.340656 33 H 11.050886 12.175506 12.169790 11.034516 9.786407 34 H 6.960548 8.219213 8.620579 7.867116 6.541929 35 H 8.145433 8.963271 8.751287 7.671526 6.704293 36 H 6.255147 7.325407 7.327906 6.258895 4.971221 37 H 2.922552 4.252529 5.282346 5.303577 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613459 9.736068 9.783900 8.717531 7.449428 43 H 8.518487 9.747271 10.032366 9.151058 7.833114 31 32 33 34 35 31 C 0.000000 32 H 15.005810 0.000000 33 H 13.458545 4.166984 0.000000 34 H 10.006985 5.504102 6.080898 0.000000 35 H 9.853154 7.879741 6.995955 4.191210 0.000000 36 H 8.646043 6.865145 4.864166 3.963008 5.178544 37 H 6.621966 9.745314 9.770890 5.004840 7.558326 38 H 4.582937 11.781737 11.257364 6.905172 8.589669 39 H 2.675690 14.045567 13.147782 9.024570 9.917513 40 H 2.676309 13.174813 11.220737 8.448227 7.758646 41 H 4.595885 10.705705 8.914628 6.104883 5.946245 42 H 11.092765 5.195700 2.573314 4.785297 6.272442 43 H 11.397349 4.810912 3.530606 4.753900 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591474 2.279705 0.000000 39 H 8.314143 4.705900 2.453791 0.000000 40 H 6.590734 6.321171 4.956572 4.303199 0.000000 41 H 4.194836 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491306 8.824396 10.690170 8.997788 43 H 3.227702 6.971424 8.519119 10.597544 9.609805 41 42 43 41 H 0.000000 42 H 6.657780 0.000000 43 H 7.235659 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258670 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8791550630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8450068954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000024 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2251 2160. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001495 -0.000000466 0.000000105 2 9 -0.000000269 -0.000001683 0.000000041 3 9 -0.000001084 0.000001329 0.000000314 4 8 0.000001073 0.000000654 0.000000017 5 1 0.000001226 0.000000868 -0.000000064 6 7 -0.000000603 0.000002498 -0.000000243 7 7 0.000000983 0.000001452 -0.000000079 8 7 0.000000281 0.000001768 -0.000000170 9 7 0.000000200 -0.000000168 0.000000167 10 7 -0.000001049 -0.000001768 0.000000186 11 6 0.000001007 0.000001557 0.000000012 12 6 0.000000156 0.000001622 0.000000005 13 6 0.000000239 0.000001737 -0.000000097 14 6 0.000000286 0.000000642 -0.000000107 15 6 -0.000000162 0.000000415 -0.000000108 16 6 0.000000060 -0.000000495 -0.000000058 17 6 -0.000000458 -0.000000783 0.000000031 18 6 -0.000001401 -0.000001033 0.000000168 19 6 -0.000001281 0.000000001 0.000000375 20 6 -0.000001420 0.000000233 -0.000000192 21 6 0.000000015 0.000000543 -0.000000008 22 6 0.000000239 0.000000165 -0.000000065 23 6 0.000001011 -0.000000675 -0.000000231 24 6 0.000000598 -0.000000593 -0.000000060 25 6 0.000000196 -0.000000854 -0.000000034 26 6 0.000000666 -0.000001313 0.000000004 27 6 0.000000282 -0.000001358 0.000000063 28 6 -0.000000450 -0.000001340 0.000000098 29 6 -0.000000938 -0.000001094 0.000000253 30 6 -0.000000582 -0.000000804 0.000000085 31 6 -0.000000626 -0.000002047 -0.000000289 32 1 0.000000959 0.000001509 -0.000000082 33 1 -0.000000739 0.000002346 0.000000058 34 1 0.000000604 -0.000000633 -0.000000057 35 1 -0.000001627 -0.000001376 0.000000128 36 1 -0.000000388 0.000000851 0.000000044 37 1 0.000001599 -0.000001018 -0.000000186 38 1 0.000001248 -0.000001268 -0.000000099 39 1 0.000000698 -0.000001769 -0.000000112 40 1 -0.000001475 -0.000001064 0.000000112 41 1 -0.000000898 -0.000000525 0.000000103 42 1 -0.000000308 0.000001886 0.000000037 43 1 0.000000638 0.000002052 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002498 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000152 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 124 189 DE= 5.91D-12 DEPred=-2.54D-11 R=-2.32D-01 Trust test=-2.32D-01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00423 0.00701 0.00880 0.01142 0.01300 Eigenvalues --- 0.01305 0.01606 0.01634 0.01745 0.01830 Eigenvalues --- 0.01889 0.01957 0.02055 0.02080 0.02104 Eigenvalues --- 0.02139 0.02158 0.02168 0.02203 0.02213 Eigenvalues --- 0.02237 0.02251 0.02284 0.02405 0.02458 Eigenvalues --- 0.02533 0.02591 0.02627 0.02699 0.03030 Eigenvalues --- 0.03569 0.04486 0.05230 0.05431 0.05799 Eigenvalues --- 0.05959 0.06442 0.06719 0.07407 0.07802 Eigenvalues --- 0.08059 0.08576 0.09149 0.10268 0.12700 Eigenvalues --- 0.13347 0.14862 0.15738 0.15875 0.15970 Eigenvalues --- 0.16000 0.16006 0.16017 0.16052 0.16098 Eigenvalues --- 0.16734 0.17870 0.18427 0.20020 0.21356 Eigenvalues --- 0.21979 0.22543 0.22872 0.23112 0.23902 Eigenvalues --- 0.24255 0.24378 0.24598 0.24993 0.25019 Eigenvalues --- 0.25617 0.25842 0.26104 0.27335 0.28275 Eigenvalues --- 0.29185 0.30051 0.30917 0.31316 0.32454 Eigenvalues --- 0.32886 0.33360 0.34421 0.34838 0.35026 Eigenvalues --- 0.35083 0.35239 0.35315 0.35397 0.35425 Eigenvalues --- 0.35475 0.35548 0.35689 0.35794 0.35972 Eigenvalues --- 0.35996 0.36110 0.36704 0.40741 0.41762 Eigenvalues --- 0.42577 0.42703 0.43441 0.45869 0.46609 Eigenvalues --- 0.46738 0.47861 0.48468 0.48632 0.49977 Eigenvalues --- 0.50663 0.51315 0.51994 0.52558 0.53924 Eigenvalues --- 0.54895 0.56954 0.57775 0.58342 0.61339 Eigenvalues --- 0.64802 0.67560 1.28601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.68453199D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.23114821D-03 Quartic linear search produced a step of -0.52673. Iteration 1 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 0.00000 -0.00000 2.59877 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 0.00000 2.98083 R22 2.77255 0.00000 -0.00000 0.00000 -0.00000 2.77255 R23 2.79013 -0.00000 -0.00000 0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 -0.00000 0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 0.00000 2.79175 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 -0.00000 0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 -0.00000 0.00000 0.00000 2.09528 A7 2.27722 0.00000 0.00000 -0.00000 0.00000 2.27722 A8 1.94934 0.00000 0.00000 -0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 -0.00000 0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 -0.00000 0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 -0.00000 0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 -0.00000 -0.00000 1.89025 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 -0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 -0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 -0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.834847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727199 5.241095 7.313608 2 9 0 -1.081366 8.017135 3.886895 3 9 0 3.942437 9.708330 4.066129 4 8 0 3.113870 5.632733 4.849609 5 1 0 3.282133 5.418398 3.910320 6 7 0 5.206265 7.486935 0.927404 7 7 0 4.349426 6.049170 2.434151 8 7 0 4.957293 7.084205 3.061993 9 7 0 2.067182 7.504674 8.473889 10 7 0 -0.540565 9.411100 15.373829 11 6 0 4.522840 6.339678 1.157288 12 6 0 5.457098 7.928635 2.149188 13 6 0 4.960863 7.154031 4.513250 14 6 0 3.562650 6.916484 5.053997 15 6 0 2.450270 8.030524 4.955641 16 6 0 1.092420 7.559613 4.617331 17 6 0 0.153106 8.435550 4.211293 18 6 0 0.395673 9.854129 4.353574 19 6 0 1.685383 10.264651 4.333164 20 6 0 2.693461 9.394605 4.472758 21 6 0 3.119538 7.537871 6.307037 22 6 0 2.338255 6.871700 7.369259 23 6 0 1.066913 5.465435 8.879545 24 6 0 1.346001 6.720205 9.346118 25 6 0 0.942466 7.281831 10.650003 26 6 0 0.409299 6.470509 11.659563 27 6 0 0.024136 7.012982 12.874863 28 6 0 0.174537 8.386488 13.099252 29 6 0 0.712720 9.206912 12.101783 30 6 0 1.092274 8.653149 10.889204 31 6 0 -0.220852 8.953112 14.357204 32 1 0 4.143367 5.700705 0.373301 33 1 0 5.982908 8.833419 2.414368 34 1 0 0.856108 6.508070 4.713475 35 1 0 -0.443192 10.491871 4.627527 36 1 0 3.765436 8.310128 6.711935 37 1 0 0.508850 4.673445 9.356963 38 1 0 0.301157 5.402506 11.506939 39 1 0 -0.386381 6.377574 13.651146 40 1 0 0.829860 10.270144 12.277767 41 1 0 1.509416 9.282302 10.112212 42 1 0 5.360746 8.120052 4.807267 43 1 0 5.603798 6.363910 4.908959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228460 0.000000 3 F 5.950595 5.303853 0.000000 4 O 2.854387 4.920589 4.232122 0.000000 5 H 3.745881 5.078789 4.343247 0.978016 0.000000 6 N 7.611261 6.969505 4.047648 4.816625 4.108396 7 N 5.598049 5.956244 4.027212 2.744896 1.927709 8 N 5.648609 6.165729 2.987348 2.949670 2.510126 9 N 2.566248 5.587171 5.272668 4.211309 5.162830 10 N 9.354083 11.583837 12.167570 11.763935 12.726616 11 C 6.850019 6.455365 4.488434 4.014748 3.157102 12 C 6.914206 6.766015 3.022611 4.249019 3.759434 13 C 4.685926 6.135618 2.785957 2.416375 2.488791 14 C 3.358816 4.913292 2.985720 1.375207 1.905505 15 C 3.723406 3.689831 2.415124 2.490183 2.933922 16 C 3.612254 2.338420 3.611565 2.802335 3.143169 17 C 4.722994 1.343215 4.000009 4.126664 4.357132 18 C 5.640465 2.402911 3.561379 5.045279 5.310729 19 C 5.841310 3.592406 2.339892 4.874624 5.120017 20 C 5.124035 4.060786 1.350448 3.804004 4.058706 21 C 2.868269 4.871793 3.226411 2.398683 3.203570 22 C 1.742228 5.013251 4.640101 2.912946 3.868754 23 C 1.714196 6.004401 7.031342 4.523097 5.440828 24 C 2.542474 6.113694 6.599141 4.952429 5.915337 25 C 3.988977 7.097619 7.631194 6.409297 7.373584 26 C 4.704854 8.064026 8.979242 7.375096 8.331319 27 C 6.080096 9.111204 10.010584 8.709550 9.670589 28 C 6.765940 9.304905 9.876318 9.180385 10.144121 29 C 6.299484 8.492274 8.674920 8.434116 9.383752 30 C 4.982984 7.359453 7.469350 7.048863 7.997744 31 C 8.196720 10.547223 11.126974 10.608471 11.571624 32 H 7.363217 6.708876 5.453293 4.593671 3.651290 33 H 7.417438 7.262136 2.767183 4.940260 4.603740 34 H 3.020714 2.591200 4.492900 2.425333 2.778136 35 H 6.284606 2.660850 4.490306 6.026047 6.335026 36 H 3.733012 5.617667 2.997764 3.325844 4.055210 37 H 2.445793 6.605353 8.070472 5.293638 6.157270 38 H 4.432119 8.173905 9.336203 7.230795 8.160581 39 H 6.776666 9.925310 11.032006 9.501242 10.452832 40 H 7.123161 8.895818 8.799703 9.049852 9.978339 41 H 4.920464 6.860567 6.531173 6.602167 7.519025 42 H 5.269990 6.508339 2.254665 3.352163 3.524780 43 H 4.697985 6.961981 3.828267 2.595743 2.698407 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173346 6.618577 6.149646 0.000000 10 N 15.666132 14.235514 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188401 14.596603 13 C 3.609618 2.432535 1.452941 4.917621 12.381933 14 C 4.478354 2.869641 2.437466 3.778631 11.382374 15 C 4.910977 3.726992 3.281248 3.577896 10.926561 16 C 5.526714 4.201880 4.193129 3.978217 11.036163 17 C 6.100673 5.144136 5.121253 4.764446 11.226536 18 C 6.362708 5.813266 5.490814 5.029003 11.068823 19 C 5.631298 5.336070 4.736719 4.990876 11.295118 20 C 4.745833 4.253243 3.528901 4.469128 11.370688 21 C 5.770397 4.327598 3.756790 2.409107 9.955504 22 C 7.078241 5.392278 5.045499 1.301669 8.877460 23 C 9.190063 7.256634 7.183272 2.307292 7.767110 24 C 9.293238 7.566118 7.257007 1.377055 6.865374 25 C 10.618426 8.979256 8.586954 2.459699 5.389593 26 C 11.799290 10.040436 9.745721 3.737191 4.831676 27 C 13.031534 11.342202 10.983330 4.876923 3.509229 28 C 13.201568 11.689189 11.194520 5.074810 2.595169 29 C 12.166225 10.800929 10.209804 4.230107 3.509801 30 C 10.840777 9.427495 8.869340 2.846610 4.832445 31 C 14.558943 13.095018 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146891 33 H 2.151106 3.228110 2.128626 7.335956 14.520229 34 H 5.849477 4.196329 4.458593 4.074387 11.136491 35 H 7.391679 6.893306 6.574825 5.479035 10.800952 36 H 6.017843 4.873644 4.030569 2.576296 9.735615 37 H 10.051811 8.035420 8.076327 3.350236 7.729770 38 H 11.846159 9.956010 9.789016 4.091130 5.632954 39 H 13.942811 12.180176 11.882102 5.839035 3.491947 40 H 12.479179 11.273896 10.588503 4.862950 3.493083 41 H 10.062343 8.801785 8.150158 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966927 12.171464 43 H 4.155960 2.792344 2.085205 5.149535 12.512077 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612658 1.517840 0.000000 15 C 4.645642 4.114314 2.695743 1.577386 0.000000 16 C 5.022740 5.027755 3.891039 2.589657 1.476471 17 C 5.728368 5.713280 4.984777 3.826578 2.448482 18 C 6.292942 5.846783 5.306317 4.376082 2.812364 19 C 5.791611 4.944953 4.520748 3.905631 2.442100 20 C 4.865342 3.896888 3.187935 2.689686 1.467322 21 C 5.470360 4.785875 2.599132 1.467168 1.586473 22 C 6.606364 6.171988 3.887747 2.619463 2.679734 23 C 8.505350 8.404689 6.089231 4.792605 4.887779 24 C 8.791703 8.375991 6.050789 4.834704 4.713028 25 C 10.189129 9.646974 7.336455 6.189840 5.937994 26 C 11.279899 10.865249 8.500219 7.333213 7.179260 27 C 12.569536 12.058011 9.711218 8.584658 8.344795 28 C 12.872749 12.166306 9.906932 8.852477 8.463101 29 C 11.938175 11.099427 8.935708 7.939739 7.447840 30 C 10.575023 9.796147 7.606979 6.570266 6.118740 31 C 14.267811 13.502753 11.268997 10.247556 9.817100 32 H 1.080241 3.137408 4.463142 4.870756 5.412252 33 H 3.151316 1.079551 2.875800 4.062010 4.425182 34 H 5.110748 5.455519 4.160093 2.758283 2.217626 35 H 7.344708 6.893894 6.352799 5.386282 3.812874 36 H 5.942258 4.881180 2.756778 2.175345 2.211879 37 H 9.280254 9.329172 7.031023 5.733449 5.866066 38 H 11.216780 10.978732 8.584426 7.387146 7.378663 39 H 13.423799 12.994117 10.615886 9.476088 9.294657 40 H 12.359276 11.379021 9.330759 8.420097 7.826567 41 H 9.895980 8.990348 6.913060 5.949656 5.389098 42 H 4.146584 2.666704 1.086070 2.177751 2.915630 43 H 3.904368 3.175882 1.092813 2.119590 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783807 2.389212 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741348 4.074372 3.659003 2.644538 22 C 3.098134 4.146475 4.665068 4.599590 3.857582 23 C 4.748968 5.607959 6.340001 6.639621 6.124036 24 C 4.809401 5.543631 5.970771 6.148820 5.719939 25 C 6.040925 6.588713 6.823541 7.025069 6.759301 26 C 7.158619 7.707383 8.051494 8.348654 8.088133 27 C 8.344272 8.780535 8.990135 9.289441 9.131966 28 C 8.571418 8.888121 8.870725 9.091450 9.043101 29 C 7.672991 7.947831 7.781655 7.900401 7.884199 30 C 6.366490 6.747139 6.681471 6.777195 6.654647 31 C 9.926310 10.165984 10.063028 10.287626 10.314572 32 H 5.547577 6.175090 6.865764 6.523174 5.705495 33 H 5.512939 6.113413 6.001630 4.919240 3.920760 34 H 1.082050 2.112245 3.396711 3.865778 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395210 4.393303 3.715553 2.709084 37 H 5.579841 6.384192 7.203208 7.608178 7.135639 38 H 7.262637 7.902387 8.425942 8.776080 8.434433 39 H 9.230053 9.676629 9.957052 10.306618 10.140548 40 H 8.130079 8.300105 7.946975 7.990536 8.072034 41 H 5.773669 6.113707 5.893159 5.864586 5.763507 42 H 4.309149 5.251118 5.278713 4.281632 2.975028 43 H 4.676247 5.872689 6.294018 5.558894 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295445 7.319364 9.048542 9.453892 10.879169 33 H 5.003020 6.456220 8.792544 8.603240 9.779527 34 H 2.953480 3.063034 4.299728 4.663301 5.987364 35 H 4.923404 5.325333 6.754638 6.300142 6.963808 36 H 1.085130 2.130257 4.480272 3.914133 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035313 2.679169 2.147681 42 H 2.758851 4.154232 6.485942 6.219238 7.373016 43 H 3.082914 4.120037 6.095583 6.159883 7.451857 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912832 13.227970 13.598341 12.712990 11.340648 33 H 11.050886 12.175505 12.169785 11.034509 9.786401 34 H 6.960545 8.219208 8.620572 7.867109 6.541923 35 H 8.145405 8.963237 8.751249 7.671490 6.704263 36 H 6.255148 7.325408 7.327906 6.258894 4.971220 37 H 2.922554 4.252530 5.282347 5.303577 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736073 9.783904 8.717533 7.449430 43 H 8.518499 9.747284 10.032378 9.151067 7.833121 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006977 5.504091 6.080890 0.000000 35 H 9.853113 7.879735 6.995949 4.191210 0.000000 36 H 8.646043 6.865144 4.864165 3.963010 5.178543 37 H 6.621966 9.745314 9.770891 5.004839 7.558309 38 H 4.582937 11.781739 11.257366 6.905171 8.589644 39 H 2.675690 14.045566 13.147783 9.024565 9.917478 40 H 2.676309 13.174802 11.220727 8.448219 7.758608 41 H 4.595884 10.705695 8.914619 6.104878 5.946218 42 H 11.092769 5.195700 2.573313 4.785295 6.272442 43 H 11.397361 4.810914 3.530607 4.753899 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591475 2.279707 0.000000 39 H 8.314144 4.705901 2.453791 0.000000 40 H 6.590732 6.321170 4.956572 4.303199 0.000000 41 H 4.194834 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824403 10.690178 8.997788 43 H 3.227702 6.971435 8.519133 10.597559 9.609812 41 42 43 41 H 0.000000 42 H 6.657778 0.000000 43 H 7.235663 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796580921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455099071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000002 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000012 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2686 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2818. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3228 3102. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001315 -0.000000272 -0.000000096 2 9 -0.000000229 -0.000001662 0.000000062 3 9 -0.000001062 0.000001195 0.000000089 4 8 0.000001095 0.000000637 -0.000000052 5 1 0.000001212 0.000000791 -0.000000128 6 7 0.000000164 0.000001920 0.000000067 7 7 0.000000668 0.000001466 -0.000000085 8 7 0.000000284 0.000001804 -0.000000034 9 7 0.000000042 -0.000000114 -0.000000043 10 7 -0.000000984 -0.000001978 0.000000240 11 6 0.000000787 0.000001654 -0.000000107 12 6 -0.000000258 0.000002112 -0.000000112 13 6 0.000000176 0.000001708 -0.000000045 14 6 0.000000393 0.000000870 -0.000000076 15 6 -0.000000263 0.000000239 0.000000144 16 6 -0.000000109 -0.000000411 -0.000000055 17 6 -0.000000354 -0.000000924 0.000000023 18 6 -0.000001284 -0.000000900 0.000000180 19 6 -0.000001670 -0.000000193 0.000000061 20 6 -0.000001115 0.000000426 0.000000090 21 6 0.000000015 0.000000564 -0.000000030 22 6 0.000000334 0.000000111 -0.000000016 23 6 0.000001214 -0.000000749 -0.000000115 24 6 0.000000504 -0.000000601 -0.000000061 25 6 0.000000169 -0.000000858 -0.000000039 26 6 0.000000594 -0.000001245 0.000000017 27 6 0.000000364 -0.000001351 0.000000031 28 6 -0.000000456 -0.000001404 0.000000198 29 6 -0.000000924 -0.000001170 0.000000202 30 6 -0.000000589 -0.000000748 0.000000067 31 6 -0.000000626 -0.000001820 -0.000000293 32 1 0.000001048 0.000001433 -0.000000090 33 1 -0.000000705 0.000002356 0.000000053 34 1 0.000000591 -0.000000633 -0.000000010 35 1 -0.000001586 -0.000001359 0.000000121 36 1 -0.000000371 0.000000901 0.000000032 37 1 0.000001659 -0.000001061 -0.000000129 38 1 0.000001238 -0.000001299 -0.000000125 39 1 0.000000731 -0.000001777 -0.000000089 40 1 -0.000001459 -0.000001039 0.000000131 41 1 -0.000000931 -0.000000534 0.000000080 42 1 -0.000000286 0.000001904 0.000000031 43 1 0.000000663 0.000002015 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000085 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 124 190 DE= 2.41D-11 DEPred=-2.83D-11 R=-8.50D-01 Trust test=-8.50D-01 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00418 0.00694 0.00872 0.01119 0.01233 Eigenvalues --- 0.01304 0.01601 0.01634 0.01740 0.01830 Eigenvalues --- 0.01886 0.01957 0.02041 0.02080 0.02104 Eigenvalues --- 0.02137 0.02157 0.02168 0.02202 0.02213 Eigenvalues --- 0.02238 0.02250 0.02281 0.02355 0.02459 Eigenvalues --- 0.02532 0.02589 0.02634 0.02699 0.02984 Eigenvalues --- 0.03564 0.04250 0.05084 0.05406 0.05708 Eigenvalues --- 0.05926 0.06233 0.06747 0.07304 0.08005 Eigenvalues --- 0.08142 0.08747 0.09148 0.10288 0.12696 Eigenvalues --- 0.13384 0.14890 0.15746 0.15875 0.15971 Eigenvalues --- 0.16001 0.16007 0.16017 0.16053 0.16100 Eigenvalues --- 0.16740 0.17876 0.18380 0.20046 0.21309 Eigenvalues --- 0.21978 0.22543 0.22872 0.23109 0.23901 Eigenvalues --- 0.24261 0.24378 0.24598 0.24994 0.25015 Eigenvalues --- 0.25640 0.25863 0.26076 0.27287 0.28212 Eigenvalues --- 0.29343 0.30126 0.30949 0.31291 0.32456 Eigenvalues --- 0.33097 0.33545 0.34432 0.34842 0.35031 Eigenvalues --- 0.35095 0.35240 0.35330 0.35401 0.35425 Eigenvalues --- 0.35489 0.35549 0.35688 0.35794 0.35984 Eigenvalues --- 0.36050 0.36205 0.36768 0.40749 0.42016 Eigenvalues --- 0.42572 0.42735 0.43580 0.45868 0.46609 Eigenvalues --- 0.46738 0.47874 0.48490 0.48674 0.49975 Eigenvalues --- 0.50704 0.51381 0.52067 0.52558 0.54262 Eigenvalues --- 0.54894 0.56954 0.58114 0.59010 0.61349 Eigenvalues --- 0.64872 0.67995 1.28625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.04163810D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.17870851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 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2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 -0.00000 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3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.211805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727182 5.241104 7.313603 2 9 0 -1.081370 8.017129 3.886866 3 9 0 3.942431 9.708329 4.066119 4 8 0 3.113864 5.632737 4.849610 5 1 0 3.282130 5.418401 3.910322 6 7 0 5.206295 7.486925 0.927414 7 7 0 4.349429 6.049173 2.434158 8 7 0 4.957297 7.084207 3.062002 9 7 0 2.067166 7.504682 8.473885 10 7 0 -0.540529 9.411083 15.373853 11 6 0 4.522860 6.339674 1.157296 12 6 0 5.457116 7.928629 2.149198 13 6 0 4.960857 7.154035 4.513259 14 6 0 3.562641 6.916490 5.053997 15 6 0 2.450260 8.030528 4.955633 16 6 0 1.092412 7.559614 4.617318 17 6 0 0.153100 8.435548 4.211269 18 6 0 0.395664 9.854128 4.353545 19 6 0 1.685374 10.264649 4.333139 20 6 0 2.693453 9.394607 4.472744 21 6 0 3.119521 7.537880 6.307034 22 6 0 2.338236 6.871709 7.369255 23 6 0 1.066902 5.465440 8.879544 24 6 0 1.345989 6.720210 9.346117 25 6 0 0.942461 7.281833 10.650005 26 6 0 0.409299 6.470508 11.659566 27 6 0 0.024146 7.012978 12.874871 28 6 0 0.174552 8.386481 13.099265 29 6 0 0.712730 9.206909 12.101796 30 6 0 1.092274 8.653150 10.889211 31 6 0 -0.220824 8.953101 14.357222 32 1 0 4.143391 5.700700 0.373307 33 1 0 5.982929 8.833411 2.414380 34 1 0 0.856100 6.508070 4.713466 35 1 0 -0.443202 10.491870 4.627490 36 1 0 3.765417 8.310138 6.711932 37 1 0 0.508844 4.673448 9.356963 38 1 0 0.301153 5.402507 11.506938 39 1 0 -0.386366 6.377567 13.651154 40 1 0 0.829874 10.270140 12.277783 41 1 0 1.509412 9.282305 10.112219 42 1 0 5.360738 8.120057 4.807276 43 1 0 5.603789 6.363915 4.908974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228461 0.000000 3 F 5.950595 5.303853 0.000000 4 O 2.854387 4.920588 4.232120 0.000000 5 H 3.745881 5.078787 4.343242 0.978016 0.000000 6 N 7.611265 6.969520 4.047649 4.816628 4.108399 7 N 5.598048 5.956240 4.027204 2.744895 1.927708 8 N 5.648609 6.165731 2.987344 2.949670 2.510127 9 N 2.566248 5.587183 5.272673 4.211309 5.162830 10 N 9.354083 11.583889 12.167585 11.763935 12.726617 11 C 6.850021 6.455370 4.488429 4.014750 3.157104 12 C 6.914209 6.766027 3.022613 4.249021 3.759437 13 C 4.685925 6.135618 2.785955 2.416374 2.488791 14 C 3.358816 4.913292 2.985718 1.375207 1.905505 15 C 3.723406 3.689831 2.415125 2.490183 2.933920 16 C 3.612254 2.338420 3.611565 2.802335 3.143167 17 C 4.722995 1.343215 4.000009 4.126664 4.357129 18 C 5.640467 2.402911 3.561379 5.045278 5.310725 19 C 5.841312 3.592406 2.339892 4.874622 5.120012 20 C 5.124036 4.060786 1.350449 3.804003 4.058703 21 C 2.868269 4.871794 3.226411 2.398684 3.203570 22 C 1.742228 5.013254 4.640103 2.912947 3.868754 23 C 1.714196 6.004416 7.031346 4.523097 5.440829 24 C 2.542474 6.113713 6.599147 4.952429 5.915337 25 C 3.988977 7.097647 7.631203 6.409297 7.373585 26 C 4.704853 8.064055 8.979250 7.375095 8.331319 27 C 6.080096 9.111241 10.010594 8.709548 9.670588 28 C 6.765940 9.304948 9.876331 9.180385 10.144122 29 C 6.299485 8.492316 8.674934 8.434118 9.383754 30 C 4.982985 7.359488 7.469362 7.048865 7.997747 31 C 8.196720 10.547271 11.126988 10.608471 11.571626 32 H 7.363220 6.708880 5.453287 4.593673 3.651292 33 H 7.417442 7.262152 2.767193 4.940263 4.603743 34 H 3.020712 2.591199 4.492901 2.425334 2.778137 35 H 6.284609 2.660850 4.490306 6.026046 6.335023 36 H 3.733012 5.617668 2.997766 3.325845 4.055210 37 H 2.445793 6.605373 8.070476 5.293638 6.157271 38 H 4.432117 8.173928 9.336209 7.230792 8.160579 39 H 6.776665 9.925347 11.032015 9.501240 10.452831 40 H 7.123162 8.895864 8.799719 9.049854 9.978343 41 H 4.920465 6.860600 6.531187 6.602171 7.519030 42 H 5.269988 6.508341 2.254666 3.352163 3.524781 43 H 4.697981 6.961980 3.828267 2.595741 2.698407 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173352 6.618575 6.149645 0.000000 10 N 15.666141 14.235514 13.682914 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805136 15.400713 12 C 1.323167 2.200120 1.340179 7.188404 14.596606 13 C 3.609618 2.432535 1.452941 4.917618 12.381923 14 C 4.478358 2.869640 2.437466 3.778631 11.382373 15 C 4.910986 3.726989 3.281249 3.577900 10.926576 16 C 5.526727 4.201878 4.193132 3.978225 11.036190 17 C 6.100686 5.144131 5.121254 4.764458 11.226579 18 C 6.362719 5.813259 5.490814 5.029017 11.068873 19 C 5.631305 5.336062 4.736716 4.990888 11.295158 20 C 4.745840 4.253236 3.528899 4.469137 11.370712 21 C 5.770402 4.327596 3.756790 2.409107 9.955505 22 C 7.078246 5.392276 5.045499 1.301669 8.877460 23 C 9.190068 7.256633 7.183270 2.307292 7.767109 24 C 9.293243 7.566116 7.257006 1.377055 6.865374 25 C 10.618433 8.979255 8.586953 2.459699 5.389592 26 C 11.799295 10.040433 9.745718 3.737191 4.831675 27 C 13.031540 11.342199 10.983326 4.876923 3.509228 28 C 13.201576 11.689188 11.194517 5.074810 2.595169 29 C 12.166235 10.800930 10.209803 4.230107 3.509801 30 C 10.840786 9.427496 8.869340 2.846610 4.832445 31 C 14.558951 13.095017 12.565338 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554790 16.146902 33 H 2.151106 3.228110 2.128627 7.335961 14.520232 34 H 5.849492 4.196330 4.458597 4.074391 11.136512 35 H 7.391690 6.893300 6.574824 5.479050 10.801013 36 H 6.017846 4.873642 4.030568 2.576295 9.735611 37 H 10.051816 8.035419 8.076326 3.350236 7.729769 38 H 11.846162 9.956006 9.789011 4.091131 5.632952 39 H 13.942816 12.180173 11.882097 5.839034 3.491945 40 H 12.479192 11.273898 10.588504 4.862950 3.493084 41 H 10.062355 8.801787 8.150160 2.480961 5.648331 42 H 3.934214 3.308020 2.069235 4.966923 12.171452 43 H 4.155956 2.792346 2.085205 5.149529 12.512057 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054506 3.612661 1.517839 0.000000 15 C 4.645646 4.114322 2.695744 1.577386 0.000000 16 C 5.022746 5.027766 3.891040 2.589657 1.476471 17 C 5.728371 5.713291 4.984777 3.826578 2.448482 18 C 6.292943 5.846793 5.306317 4.376081 2.812364 19 C 5.791609 4.944959 4.520747 3.905629 2.442099 20 C 4.865341 3.896895 3.187934 2.689685 1.467323 21 C 5.470362 4.785878 2.599131 1.467168 1.586473 22 C 6.606366 6.171992 3.887745 2.619463 2.679735 23 C 8.505354 8.404691 6.089227 4.792605 4.887784 24 C 8.791706 8.375994 6.050784 4.834704 4.713034 25 C 10.189134 9.646977 7.336450 6.189840 5.938002 26 C 11.279901 10.865250 8.500211 7.333212 7.179268 27 C 12.569540 12.058011 9.711209 8.584656 8.344805 28 C 12.872755 12.166309 9.906924 8.852477 8.463113 29 C 11.938182 11.099432 8.935702 7.939740 7.447853 30 C 10.575030 9.796152 7.606973 6.570268 6.118752 31 C 14.267817 13.502755 11.268987 10.247555 9.817113 32 H 1.080241 3.137409 4.463142 4.870757 5.412255 33 H 3.151316 1.079551 2.875800 4.062015 4.425194 34 H 5.110757 5.455530 4.160095 2.758284 2.217627 35 H 7.344709 6.893902 6.352799 5.386281 3.812874 36 H 5.942259 4.881182 2.756777 2.175345 2.211879 37 H 9.280258 9.329174 7.031018 5.733449 5.866071 38 H 11.216781 10.978731 8.584418 7.387143 7.378668 39 H 13.423801 12.994117 10.615876 9.476086 9.294666 40 H 12.359285 11.379027 9.330754 8.420099 7.826582 41 H 9.895988 8.990356 6.913057 5.949658 5.389111 42 H 4.146584 2.666704 1.086070 2.177751 2.915632 43 H 3.904367 3.175879 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783807 2.389211 1.353624 0.000000 20 C 2.439556 2.727922 2.346316 1.338912 0.000000 21 C 2.639088 3.741349 4.074373 3.659004 2.644539 22 C 3.098136 4.146479 4.665073 4.599595 3.857585 23 C 4.748977 5.607973 6.340016 6.639632 6.124043 24 C 4.809412 5.543648 5.970790 6.148836 5.719949 25 C 6.040941 6.588738 6.823569 7.025092 6.759315 26 C 7.158635 7.707409 8.051522 8.348677 8.088147 27 C 8.344291 8.780566 8.990170 9.289470 9.131982 28 C 8.571442 8.888158 8.870766 9.091484 9.043121 29 C 7.673014 7.947867 7.781697 7.900436 7.884220 30 C 6.366511 6.747170 6.681507 6.777225 6.654666 31 C 9.926336 10.166025 10.063074 10.287663 10.314594 32 H 5.547581 6.175093 6.865764 6.523170 5.705493 33 H 5.512953 6.113429 6.001646 4.919253 3.920772 34 H 1.082050 2.112245 3.396711 3.865777 3.430147 35 H 3.310036 2.181119 1.088787 2.160812 3.326641 36 H 3.477880 4.395211 4.393305 3.715555 2.709085 37 H 5.579852 6.384209 7.203225 7.608192 7.135647 38 H 7.262649 7.902407 8.425965 8.776098 8.434444 39 H 9.230072 9.676660 9.957087 10.306645 10.140564 40 H 8.130105 8.300145 7.947022 7.990575 8.072058 41 H 5.773690 6.113738 5.893195 5.864617 5.763527 42 H 4.309151 5.251119 5.278715 4.281633 2.975029 43 H 4.676247 5.872688 6.294017 5.558893 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588832 2.539547 1.475934 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492886 5.521990 4.950448 3.765429 2.422063 30 C 5.133216 4.137154 3.768408 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295447 7.319367 9.048546 9.453897 10.879175 33 H 5.003025 6.456225 8.792548 8.603244 9.779531 34 H 2.953480 3.063033 4.299735 4.663308 5.987375 35 H 4.923405 5.325339 6.754655 6.300163 6.963841 36 H 1.085130 2.130257 4.480271 3.914132 4.953272 37 H 4.931803 3.482818 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737431 2.738096 2.162748 39 H 8.220321 6.865122 5.070723 4.653150 3.404464 40 H 6.953961 6.157770 5.889767 4.632822 3.404749 41 H 4.484964 3.744566 4.035314 2.679169 2.147681 42 H 2.758851 4.154230 6.485937 6.219233 7.373010 43 H 3.082913 4.120033 6.095574 6.159874 7.451845 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425928 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912837 13.227976 13.598349 12.713000 11.340657 33 H 11.050888 12.175506 12.169788 11.034515 9.786407 34 H 6.960556 8.219222 8.620589 7.867127 6.541939 35 H 8.145440 8.963281 8.751300 7.671541 6.704306 36 H 6.255145 7.325404 7.327903 6.258891 4.971218 37 H 2.922553 4.252529 5.282347 5.303578 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872502 3.408052 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613457 9.736063 9.783894 8.717525 7.449423 43 H 8.518485 9.747267 10.032360 9.151052 7.833109 31 32 33 34 35 31 C 0.000000 32 H 15.005811 0.000000 33 H 13.458542 4.166984 0.000000 34 H 10.006996 5.504100 6.080904 0.000000 35 H 9.853169 7.879735 6.995964 4.191209 0.000000 36 H 8.646038 6.865144 4.864168 3.963009 5.178545 37 H 6.621966 9.745320 9.770894 5.004847 7.558330 38 H 4.582936 11.781742 11.257366 6.905178 8.589673 39 H 2.675689 14.045571 13.147782 9.024578 9.917521 40 H 2.676309 13.174814 11.220734 8.448239 7.758664 41 H 4.595884 10.705706 8.914627 6.104893 5.946259 42 H 11.092758 5.195700 2.573314 4.785297 6.272443 43 H 11.397342 4.810913 3.530603 4.753899 7.327029 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591473 2.279704 0.000000 39 H 8.314141 4.705900 2.453791 0.000000 40 H 6.590729 6.321172 4.956571 4.303198 0.000000 41 H 4.194832 4.776307 4.296273 4.955355 2.475330 42 H 2.491766 7.491305 8.824395 10.690167 8.997781 43 H 3.227701 6.971425 8.519118 10.597540 9.609797 41 42 43 41 H 0.000000 42 H 6.657774 0.000000 43 H 7.235653 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258666 0.0643698 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8787767570 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8446285965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1327 244. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1316. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2568 896. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001503 -0.000000380 -0.000000041 2 9 -0.000000340 -0.000001682 0.000000005 3 9 -0.000001352 0.000001156 0.000000177 4 8 0.000001049 0.000000629 -0.000000029 5 1 0.000001189 0.000000816 -0.000000072 6 7 -0.000000385 0.000002318 -0.000000303 7 7 0.000001027 0.000001582 -0.000000105 8 7 0.000000184 0.000001770 -0.000000083 9 7 0.000000121 -0.000000127 0.000000145 10 7 -0.000000944 -0.000001911 0.000000042 11 6 0.000000884 0.000001448 -0.000000006 12 6 0.000000072 0.000001753 0.000000149 13 6 0.000000187 0.000001819 -0.000000083 14 6 0.000000260 0.000000707 0.000000015 15 6 -0.000000117 0.000000440 -0.000000079 16 6 0.000000153 -0.000000559 0.000000066 17 6 -0.000000578 -0.000001058 0.000000097 18 6 -0.000001344 -0.000000786 0.000000010 19 6 -0.000001302 0.000000020 0.000000211 20 6 -0.000000989 0.000000278 0.000000101 21 6 -0.000000074 0.000000536 -0.000000077 22 6 0.000000403 0.000000115 -0.000000096 23 6 0.000001012 -0.000000633 -0.000000204 24 6 0.000000626 -0.000000613 0.000000018 25 6 0.000000204 -0.000000873 0.000000003 26 6 0.000000713 -0.000001293 -0.000000136 27 6 0.000000307 -0.000001708 -0.000000022 28 6 -0.000000344 -0.000001407 -0.000000087 29 6 -0.000000802 -0.000000930 -0.000000021 30 6 -0.000000602 -0.000000883 0.000000017 31 6 -0.000000905 -0.000001670 0.000000392 32 1 0.000001007 0.000001484 -0.000000101 33 1 -0.000000733 0.000002360 0.000000059 34 1 0.000000607 -0.000000591 -0.000000075 35 1 -0.000001693 -0.000001340 0.000000192 36 1 -0.000000443 0.000000860 0.000000036 37 1 0.000001600 -0.000001017 -0.000000198 38 1 0.000001236 -0.000001227 -0.000000086 39 1 0.000000684 -0.000001786 -0.000000033 40 1 -0.000001491 -0.000001025 0.000000148 41 1 -0.000000942 -0.000000526 0.000000114 42 1 -0.000000312 0.000001875 0.000000028 43 1 0.000000660 0.000002058 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000074 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 124 191 DE= -1.05D-11 DEPred=-1.21D-11 R= 8.63D-01 Trust test= 8.63D-01 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00419 0.00700 0.00879 0.01127 0.01270 Eigenvalues --- 0.01304 0.01606 0.01633 0.01741 0.01830 Eigenvalues --- 0.01889 0.01958 0.02047 0.02080 0.02104 Eigenvalues --- 0.02138 0.02157 0.02168 0.02203 0.02213 Eigenvalues --- 0.02238 0.02254 0.02283 0.02382 0.02459 Eigenvalues --- 0.02532 0.02588 0.02631 0.02700 0.02998 Eigenvalues --- 0.03568 0.04388 0.05177 0.05416 0.05759 Eigenvalues --- 0.05972 0.06283 0.06746 0.07373 0.08013 Eigenvalues --- 0.08174 0.08678 0.09148 0.10284 0.12703 Eigenvalues --- 0.13385 0.14885 0.15747 0.15875 0.15971 Eigenvalues --- 0.16001 0.16007 0.16018 0.16053 0.16099 Eigenvalues --- 0.16747 0.17873 0.18385 0.20043 0.21334 Eigenvalues --- 0.21979 0.22543 0.22872 0.23111 0.23902 Eigenvalues --- 0.24261 0.24381 0.24598 0.24996 0.25018 Eigenvalues --- 0.25634 0.25862 0.26085 0.27309 0.28230 Eigenvalues --- 0.29327 0.30120 0.30946 0.31295 0.32457 Eigenvalues --- 0.33065 0.33493 0.34430 0.34842 0.35029 Eigenvalues --- 0.35090 0.35240 0.35329 0.35403 0.35426 Eigenvalues --- 0.35487 0.35549 0.35689 0.35794 0.35984 Eigenvalues --- 0.36045 0.36189 0.36761 0.40779 0.41971 Eigenvalues --- 0.42579 0.42725 0.43590 0.45868 0.46615 Eigenvalues --- 0.46761 0.47871 0.48483 0.48662 0.49978 Eigenvalues --- 0.50704 0.51382 0.52052 0.52559 0.54169 Eigenvalues --- 0.54907 0.56957 0.58114 0.58854 0.61357 Eigenvalues --- 0.64874 0.67960 1.28612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-8.77106200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19096410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77255 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 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3.07329 D77 1.28508 0.00000 0.00000 0.00000 0.00000 1.28509 D78 -1.87338 0.00000 0.00000 0.00001 0.00001 -1.87337 D79 -2.66927 -0.00000 0.00000 0.00000 0.00000 -2.66927 D80 0.45545 0.00000 0.00000 0.00001 0.00001 0.45546 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12201 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95251 -0.00000 0.00000 0.00000 0.00000 -2.95251 D86 0.18969 -0.00000 0.00000 0.00000 0.00000 0.18969 D87 0.19963 0.00000 0.00000 0.00001 0.00001 0.19964 D88 -2.94136 0.00000 0.00000 0.00001 0.00001 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.920416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727196 5.241097 7.313607 2 9 0 -1.081366 8.017132 3.886885 3 9 0 3.942436 9.708332 4.066132 4 8 0 3.113868 5.632734 4.849610 5 1 0 3.282131 5.418399 3.910321 6 7 0 5.206272 7.486933 0.927406 7 7 0 4.349427 6.049171 2.434152 8 7 0 4.957294 7.084206 3.061995 9 7 0 2.067179 7.504676 8.473889 10 7 0 -0.540554 9.411096 15.373836 11 6 0 4.522846 6.339676 1.157290 12 6 0 5.457102 7.928634 2.149190 13 6 0 4.960861 7.154032 4.513252 14 6 0 3.562647 6.916486 5.053997 15 6 0 2.450267 8.030526 4.955640 16 6 0 1.092418 7.559614 4.617329 17 6 0 0.153105 8.435549 4.211285 18 6 0 0.395670 9.854129 4.353563 19 6 0 1.685380 10.264651 4.333156 20 6 0 2.693459 9.394606 4.472756 21 6 0 3.119534 7.537873 6.307037 22 6 0 2.338251 6.871702 7.369259 23 6 0 1.066909 5.465437 8.879545 24 6 0 1.345999 6.720206 9.346118 25 6 0 0.942465 7.281831 10.650004 26 6 0 0.409299 6.470509 11.659564 27 6 0 0.024138 7.012981 12.874866 28 6 0 0.174541 8.386486 13.099256 29 6 0 0.712723 9.206911 12.101787 30 6 0 1.092274 8.653149 10.889206 31 6 0 -0.220844 8.953109 14.357209 32 1 0 4.143375 5.700703 0.373302 33 1 0 5.982912 8.833417 2.414371 34 1 0 0.856106 6.508070 4.713475 35 1 0 -0.443196 10.491870 4.627510 36 1 0 3.765432 8.310130 6.711935 37 1 0 0.508846 4.673446 9.356962 38 1 0 0.301155 5.402507 11.506938 39 1 0 -0.386377 6.377572 13.651148 40 1 0 0.829865 10.270143 12.277772 41 1 0 1.509416 9.282302 10.112214 42 1 0 5.360744 8.120053 4.807269 43 1 0 5.603795 6.363911 4.908962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228462 0.000000 3 F 5.950594 5.303855 0.000000 4 O 2.854386 4.920587 4.232122 0.000000 5 H 3.745880 5.078786 4.343248 0.978016 0.000000 6 N 7.611263 6.969506 4.047654 4.816627 4.108398 7 N 5.598050 5.956242 4.027215 2.744897 1.927710 8 N 5.648610 6.165728 2.987351 2.949671 2.510127 9 N 2.566248 5.587177 5.272665 4.211309 5.162830 10 N 9.354083 11.583854 12.167568 11.763935 12.726616 11 C 6.850021 6.455365 4.488438 4.014750 3.157104 12 C 6.914207 6.766017 3.022616 4.249020 3.759436 13 C 4.685926 6.135616 2.785956 2.416375 2.488791 14 C 3.358816 4.913291 2.985719 1.375207 1.905505 15 C 3.723406 3.689831 2.415124 2.490184 2.933922 16 C 3.612254 2.338420 3.611566 2.802335 3.143168 17 C 4.722996 1.343215 4.000010 4.126663 4.357130 18 C 5.640468 2.402911 3.561379 5.045278 5.310727 19 C 5.841313 3.592407 2.339892 4.874624 5.120016 20 C 5.124035 4.060786 1.350448 3.804004 4.058706 21 C 2.868269 4.871794 3.226408 2.398683 3.203569 22 C 1.742228 5.013254 4.640099 2.912946 3.868753 23 C 1.714196 6.004406 7.031340 4.523097 5.440828 24 C 2.542474 6.113702 6.599139 4.952428 5.915336 25 C 3.988977 7.097629 7.631192 6.409296 7.373584 26 C 4.704853 8.064036 8.979240 7.375096 8.331319 27 C 6.080096 9.111216 10.010582 8.709549 9.670588 28 C 6.765940 9.304919 9.876317 9.180384 10.144121 29 C 6.299484 8.492288 8.674918 8.434116 9.383752 30 C 4.982984 7.359465 7.469348 7.048863 7.997745 31 C 8.196720 10.547239 11.126973 10.608470 11.571624 32 H 7.363219 6.708876 5.453298 4.593673 3.651292 33 H 7.417439 7.262138 2.767189 4.940261 4.603741 34 H 3.020713 2.591199 4.492901 2.425332 2.778136 35 H 6.284611 2.660849 4.490306 6.026047 6.335025 36 H 3.733012 5.617669 2.997760 3.325844 4.055210 37 H 2.445793 6.605358 8.070470 5.293637 6.157269 38 H 4.432118 8.173913 9.336201 7.230794 8.160580 39 H 6.776665 9.925322 11.032004 9.501241 10.452832 40 H 7.123162 8.895833 8.799702 9.049852 9.978340 41 H 4.920464 6.860578 6.531171 6.602168 7.519026 42 H 5.269989 6.508339 2.254664 3.352163 3.524781 43 H 4.697983 6.961979 3.828267 2.595742 2.698407 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173348 6.618578 6.149647 0.000000 10 N 15.666135 14.235515 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805136 15.400709 12 C 1.323168 2.200120 1.340179 7.188402 14.596604 13 C 3.609618 2.432535 1.452941 4.917620 12.381930 14 C 4.478356 2.869642 2.437467 3.778631 11.382373 15 C 4.910981 3.726994 3.281250 3.577897 10.926564 16 C 5.526718 4.201881 4.193130 3.978220 11.036170 17 C 6.100675 5.144135 5.121252 4.764452 11.226550 18 C 6.362708 5.813264 5.490813 5.029011 11.068840 19 C 5.631299 5.336069 4.736718 4.990882 11.295130 20 C 4.745836 4.253243 3.528902 4.469130 11.370693 21 C 5.770399 4.327599 3.756790 2.409107 9.955504 22 C 7.078243 5.392278 5.045500 1.301669 8.877460 23 C 9.190065 7.256635 7.183272 2.307292 7.767110 24 C 9.293240 7.566118 7.257007 1.377055 6.865374 25 C 10.618429 8.979257 8.586954 2.459699 5.389593 26 C 11.799292 10.040436 9.745721 3.737191 4.831676 27 C 13.031536 11.342202 10.983330 4.876923 3.509229 28 C 13.201570 11.689190 11.194520 5.074810 2.595169 29 C 12.166228 10.800931 10.209804 4.230107 3.509801 30 C 10.840780 9.427496 8.869340 2.846610 4.832445 31 C 14.558945 13.095019 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554788 16.146895 33 H 2.151106 3.228110 2.128626 7.335957 14.520229 34 H 5.849482 4.196332 4.458594 4.074387 11.136495 35 H 7.391679 6.893304 6.574824 5.479045 10.800976 36 H 6.017844 4.873644 4.030569 2.576296 9.735614 37 H 10.051813 8.035420 8.076327 3.350236 7.729770 38 H 11.846160 9.956010 9.789015 4.091130 5.632953 39 H 13.942813 12.180176 11.882101 5.839034 3.491947 40 H 12.479183 11.273898 10.588504 4.862950 3.493083 41 H 10.062346 8.801786 8.150159 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966926 12.171461 43 H 4.155959 2.792344 2.085205 5.149533 12.512072 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612659 1.517839 0.000000 15 C 4.645646 4.114317 2.695744 1.577387 0.000000 16 C 5.022744 5.027758 3.891039 2.589657 1.476471 17 C 5.728369 5.713281 4.984776 3.826578 2.448482 18 C 6.292942 5.846784 5.306316 4.376082 2.812364 19 C 5.791612 4.944954 4.520748 3.905631 2.442100 20 C 4.865344 3.896891 3.187935 2.689686 1.467322 21 C 5.470362 4.785876 2.599132 1.467168 1.586473 22 C 6.606366 6.171990 3.887746 2.619463 2.679734 23 C 8.505352 8.404690 6.089230 4.792605 4.887779 24 C 8.791705 8.375992 6.050788 4.834704 4.713029 25 C 10.189132 9.646975 7.336454 6.189840 5.937995 26 C 11.279900 10.865250 8.500217 7.333213 7.179262 27 C 12.569538 12.058011 9.711216 8.584657 8.344796 28 C 12.872752 12.166307 9.906930 8.852477 8.463103 29 C 11.938178 11.099428 8.935706 7.939739 7.447842 30 C 10.575026 9.796148 7.606977 6.570267 6.118742 31 C 14.267814 13.502754 11.268995 10.247556 9.817102 32 H 1.080241 3.137408 4.463142 4.870757 5.412256 33 H 3.151316 1.079551 2.875800 4.062011 4.425185 34 H 5.110753 5.455523 4.160093 2.758283 2.217626 35 H 7.344707 6.893894 6.352799 5.386283 3.812875 36 H 5.942259 4.881181 2.756777 2.175344 2.211879 37 H 9.280256 9.329173 7.031022 5.733449 5.866066 38 H 11.216782 10.978732 8.584425 7.387145 7.378663 39 H 13.423800 12.994118 10.615884 9.476087 9.294658 40 H 12.359280 11.379023 9.330758 8.420097 7.826570 41 H 9.895983 8.990350 6.913059 5.949656 5.389100 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904367 3.175881 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741350 4.074375 3.659005 2.644538 22 C 3.098135 4.146478 4.665073 4.599594 3.857583 23 C 4.748970 5.607964 6.340007 6.639625 6.124036 24 C 4.809403 5.543637 5.970779 6.148826 5.719941 25 C 6.040929 6.588722 6.823552 7.025077 6.759304 26 C 7.158623 7.707392 8.051505 8.348662 8.088136 27 C 8.344276 8.780545 8.990148 9.289451 9.131969 28 C 8.571424 8.888133 8.870740 9.091461 9.043105 29 C 7.672996 7.947843 7.781670 7.900412 7.884203 30 C 6.366495 6.747149 6.681485 6.777205 6.654651 31 C 9.926317 10.165997 10.063045 10.287637 10.314577 32 H 5.547580 6.175091 6.865763 6.523174 5.705497 33 H 5.512942 6.113416 6.001632 4.919242 3.920763 34 H 1.082050 2.112245 3.396711 3.865778 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395212 4.393307 3.715556 2.709084 37 H 5.579843 6.384196 7.203213 7.608182 7.135640 38 H 7.262640 7.902394 8.425951 8.776086 8.434435 39 H 9.230057 9.676639 9.957065 10.306627 10.140551 40 H 8.130086 8.300118 7.946992 7.990548 8.072039 41 H 5.773674 6.113718 5.893173 5.864596 5.763511 42 H 4.309150 5.251118 5.278714 4.281633 2.975029 43 H 4.676246 5.872688 6.294017 5.558894 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295447 7.319366 9.048544 9.453895 10.879172 33 H 5.003021 6.456221 8.792545 8.603240 9.779528 34 H 2.953479 3.063033 4.299728 4.663301 5.987365 35 H 4.923408 5.325340 6.754646 6.300153 6.963823 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162748 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953960 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744565 4.035313 2.679169 2.147681 42 H 2.758851 4.154231 6.485941 6.219236 7.373015 43 H 3.082913 4.120035 6.095581 6.159880 7.451854 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454159 3.720390 32 H 11.912835 13.227973 13.598344 12.712994 11.340652 33 H 11.050886 12.175505 12.169786 11.034510 9.786402 34 H 6.960546 8.219209 8.620574 7.867112 6.541926 35 H 8.145421 8.963255 8.751270 7.671511 6.704282 36 H 6.255147 7.325407 7.327906 6.258894 4.971220 37 H 2.922554 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736071 9.783902 8.717531 7.449428 43 H 8.518496 9.747280 10.032373 9.151063 7.833118 31 32 33 34 35 31 C 0.000000 32 H 15.005806 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006980 5.504097 6.080893 0.000000 35 H 9.853135 7.879734 6.995950 4.191210 0.000000 36 H 8.646042 6.865144 4.864165 3.963009 5.178548 37 H 6.621966 9.745317 9.770892 5.004838 7.558317 38 H 4.582936 11.781741 11.257366 6.905171 8.589657 39 H 2.675690 14.045569 13.147783 9.024566 9.917496 40 H 2.676309 13.174806 11.220728 8.448222 7.758630 41 H 4.595884 10.705699 8.914620 6.104880 5.946236 42 H 11.092766 5.195700 2.573314 4.785295 6.272443 43 H 11.397357 4.810913 3.530606 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591475 2.279707 0.000000 39 H 8.314144 4.705901 2.453791 0.000000 40 H 6.590732 6.321171 4.956572 4.303199 0.000000 41 H 4.194834 4.776306 4.296273 4.955355 2.475330 42 H 2.491766 7.491309 8.824401 10.690175 8.997786 43 H 3.227701 6.971433 8.519130 10.597555 9.609808 41 42 43 41 H 0.000000 42 H 6.657777 0.000000 43 H 7.235660 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258671 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8792677694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8451195965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000012 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3243 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 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 0.000001240 -0.000000229 -0.000000156 2 9 -0.000000224 -0.000001652 0.000000037 3 9 -0.000001104 0.000001158 0.000000080 4 8 0.000001092 0.000000658 -0.000000118 5 1 0.000001231 0.000000785 -0.000000151 6 7 0.000000197 0.000001881 0.000000168 7 7 0.000000683 0.000001310 -0.000000114 8 7 0.000000291 0.000001799 0.000000010 9 7 0.000000049 -0.000000156 -0.000000048 10 7 -0.000000970 -0.000001993 0.000000078 11 6 0.000000644 0.000001758 -0.000000099 12 6 -0.000000270 0.000002244 -0.000000212 13 6 0.000000229 0.000001632 0.000000052 14 6 0.000000408 0.000000916 -0.000000073 15 6 -0.000000316 0.000000207 0.000000108 16 6 -0.000000084 -0.000000453 -0.000000017 17 6 -0.000000391 -0.000000972 0.000000021 18 6 -0.000001214 -0.000000861 0.000000187 19 6 -0.000001644 -0.000000225 0.000000112 20 6 -0.000001079 0.000000482 0.000000070 21 6 0.000000053 0.000000552 0.000000010 22 6 0.000000392 0.000000089 -0.000000029 23 6 0.000001277 -0.000000752 -0.000000058 24 6 0.000000431 -0.000000557 -0.000000077 25 6 0.000000169 -0.000000885 -0.000000013 26 6 0.000000636 -0.000001198 -0.000000032 27 6 0.000000366 -0.000001488 -0.000000032 28 6 -0.000000412 -0.000001478 0.000000010 29 6 -0.000000894 -0.000001112 0.000000093 30 6 -0.000000585 -0.000000788 0.000000070 31 6 -0.000000730 -0.000001665 0.000000142 32 1 0.000001042 0.000001438 -0.000000091 33 1 -0.000000714 0.000002364 0.000000054 34 1 0.000000593 -0.000000618 -0.000000045 35 1 -0.000001615 -0.000001344 0.000000136 36 1 -0.000000389 0.000000929 0.000000028 37 1 0.000001665 -0.000001068 -0.000000118 38 1 0.000001247 -0.000001297 -0.000000111 39 1 0.000000716 -0.000001773 -0.000000039 40 1 -0.000001475 -0.000001021 0.000000156 41 1 -0.000000938 -0.000000535 0.000000083 42 1 -0.000000305 0.000001910 0.000000004 43 1 0.000000701 0.000002009 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000043 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 124 192 DE= -1.82D-12 DEPred=-9.92D-12 R= 1.83D-01 Trust test= 1.83D-01 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00419 0.00697 0.00872 0.01115 0.01250 Eigenvalues --- 0.01304 0.01605 0.01636 0.01744 0.01830 Eigenvalues --- 0.01888 0.01958 0.02039 0.02080 0.02104 Eigenvalues --- 0.02137 0.02157 0.02168 0.02202 0.02213 Eigenvalues --- 0.02238 0.02251 0.02281 0.02364 0.02458 Eigenvalues --- 0.02532 0.02587 0.02631 0.02700 0.02993 Eigenvalues --- 0.03563 0.04274 0.05098 0.05420 0.05724 Eigenvalues --- 0.05949 0.06246 0.06747 0.07324 0.07992 Eigenvalues --- 0.08206 0.08766 0.09147 0.10293 0.12696 Eigenvalues --- 0.13382 0.14903 0.15749 0.15875 0.15971 Eigenvalues --- 0.16001 0.16007 0.16018 0.16054 0.16101 Eigenvalues --- 0.16754 0.17879 0.18383 0.20061 0.21313 Eigenvalues --- 0.21979 0.22543 0.22873 0.23109 0.23902 Eigenvalues --- 0.24264 0.24383 0.24598 0.24996 0.25016 Eigenvalues --- 0.25649 0.25867 0.26082 0.27305 0.28236 Eigenvalues --- 0.29343 0.30124 0.30941 0.31305 0.32457 Eigenvalues --- 0.33121 0.33535 0.34430 0.34842 0.35032 Eigenvalues --- 0.35095 0.35240 0.35328 0.35402 0.35426 Eigenvalues --- 0.35488 0.35549 0.35689 0.35794 0.35984 Eigenvalues --- 0.36047 0.36197 0.36794 0.40784 0.42000 Eigenvalues --- 0.42577 0.42731 0.43515 0.45868 0.46615 Eigenvalues --- 0.46755 0.47873 0.48487 0.48680 0.49977 Eigenvalues --- 0.50701 0.51393 0.52069 0.52560 0.54306 Eigenvalues --- 0.54902 0.56951 0.58129 0.59096 0.61361 Eigenvalues --- 0.64880 0.68000 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.52866229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19152102D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79013 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.479090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727183 5.241101 7.313605 2 9 0 -1.081367 8.017128 3.886863 3 9 0 3.942433 9.708330 4.066129 4 8 0 3.113864 5.632735 4.849609 5 1 0 3.282130 5.418401 3.910321 6 7 0 5.206290 7.486931 0.927413 7 7 0 4.349428 6.049175 2.434156 8 7 0 4.957296 7.084207 3.062001 9 7 0 2.067168 7.504679 8.473886 10 7 0 -0.540531 9.411090 15.373850 11 6 0 4.522856 6.339679 1.157294 12 6 0 5.457114 7.928632 2.149199 13 6 0 4.960858 7.154033 4.513258 14 6 0 3.562641 6.916487 5.053998 15 6 0 2.450261 8.030527 4.955636 16 6 0 1.092414 7.559613 4.617319 17 6 0 0.153102 8.435547 4.211268 18 6 0 0.395666 9.854127 4.353545 19 6 0 1.685376 10.264649 4.333142 20 6 0 2.693454 9.394606 4.472749 21 6 0 3.119523 7.537876 6.307035 22 6 0 2.338238 6.871706 7.369256 23 6 0 1.066901 5.465439 8.879544 24 6 0 1.345990 6.720208 9.346117 25 6 0 0.942462 7.281832 10.650005 26 6 0 0.409300 6.470508 11.659567 27 6 0 0.024147 7.012979 12.874872 28 6 0 0.174552 8.386484 13.099263 29 6 0 0.712729 9.206910 12.101793 30 6 0 1.092273 8.653150 10.889209 31 6 0 -0.220826 8.953105 14.357220 32 1 0 4.143386 5.700707 0.373305 33 1 0 5.982927 8.833414 2.414382 34 1 0 0.856101 6.508069 4.713466 35 1 0 -0.443202 10.491868 4.627488 36 1 0 3.765420 8.310134 6.711934 37 1 0 0.508841 4.673447 9.356964 38 1 0 0.301155 5.402506 11.506940 39 1 0 -0.386365 6.377569 13.651156 40 1 0 0.829872 10.270141 12.277778 41 1 0 1.509411 9.282304 10.112216 42 1 0 5.360739 8.120054 4.807277 43 1 0 5.603790 6.363912 4.908971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228464 0.000000 3 F 5.950594 5.303854 0.000000 4 O 2.854389 4.920586 4.232121 0.000000 5 H 3.745883 5.078783 4.343245 0.978016 0.000000 6 N 7.611266 6.969510 4.047652 4.816628 4.108399 7 N 5.598051 5.956234 4.027208 2.744896 1.927709 8 N 5.648611 6.165727 2.987347 2.949671 2.510127 9 N 2.566248 5.587187 5.272668 4.211310 5.162831 10 N 9.354084 11.583889 12.167574 11.763936 12.726618 11 C 6.850023 6.455362 4.488432 4.014750 3.157104 12 C 6.914210 6.766021 3.022615 4.249021 3.759437 13 C 4.685926 6.135616 2.785956 2.416375 2.488791 14 C 3.358817 4.913291 2.985719 1.375207 1.905504 15 C 3.723406 3.689830 2.415124 2.490183 2.933921 16 C 3.612255 2.338420 3.611566 2.802334 3.143166 17 C 4.722998 1.343215 4.000009 4.126662 4.357127 18 C 5.640470 2.402911 3.561379 5.045277 5.310724 19 C 5.841313 3.592406 2.339892 4.874622 5.120012 20 C 5.124036 4.060786 1.350448 3.804003 4.058703 21 C 2.868270 4.871795 3.226409 2.398684 3.203570 22 C 1.742228 5.013257 4.640100 2.912947 3.868755 23 C 1.714196 6.004418 7.031343 4.523099 5.440831 24 C 2.542474 6.113716 6.599142 4.952430 5.915338 25 C 3.988977 7.097649 7.631196 6.409298 7.373586 26 C 4.704853 8.064059 8.979244 7.375097 8.331321 27 C 6.080097 9.111244 10.010586 8.709550 9.670590 28 C 6.765940 9.304949 9.876322 9.180386 10.144123 29 C 6.299484 8.492315 8.674924 8.434117 9.383754 30 C 4.982984 7.359488 7.469353 7.048865 7.997747 31 C 8.196720 10.547272 11.126978 10.608472 11.571627 32 H 7.363222 6.708870 5.453291 4.593674 3.651293 33 H 7.417442 7.262146 2.767194 4.940263 4.603743 34 H 3.020714 2.591199 4.492901 2.425332 2.778136 35 H 6.284612 2.660850 4.490306 6.026046 6.335022 36 H 3.733012 5.617670 2.997761 3.325844 4.055210 37 H 2.445793 6.605373 8.070473 5.293640 6.157273 38 H 4.432118 8.173933 9.336204 7.230795 8.160582 39 H 6.776666 9.925351 11.032008 9.501242 10.452834 40 H 7.123162 8.895862 8.799708 9.049854 9.978342 41 H 4.920464 6.860599 6.531176 6.602170 7.519028 42 H 5.269989 6.508340 2.254665 3.352163 3.524780 43 H 4.697983 6.961978 3.828267 2.595741 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173350 6.618576 6.149645 0.000000 10 N 15.666137 14.235514 13.682913 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805136 15.400711 12 C 1.323167 2.200120 1.340179 7.188403 14.596603 13 C 3.609618 2.432535 1.452941 4.917618 12.381923 14 C 4.478357 2.869640 2.437466 3.778631 11.382373 15 C 4.910984 3.726990 3.281249 3.577899 10.926572 16 C 5.526722 4.201876 4.193130 3.978225 11.036187 17 C 6.100679 5.144128 5.121251 4.764460 11.226577 18 C 6.362711 5.813256 5.490811 5.029019 11.068869 19 C 5.631300 5.336061 4.736715 4.990888 11.295151 20 C 4.745837 4.253237 3.528899 4.469134 11.370705 21 C 5.770400 4.327597 3.756790 2.409107 9.955503 22 C 7.078245 5.392277 5.045500 1.301669 8.877460 23 C 9.190068 7.256636 7.183272 2.307292 7.767110 24 C 9.293242 7.566118 7.257007 1.377055 6.865374 25 C 10.618431 8.979256 8.586953 2.459699 5.389593 26 C 11.799294 10.040435 9.745719 3.737191 4.831676 27 C 13.031538 11.342201 10.983327 4.876923 3.509229 28 C 13.201573 11.689189 11.194517 5.074809 2.595169 29 C 12.166231 10.800929 10.209802 4.230106 3.509801 30 C 10.840782 9.427495 8.869338 2.846610 4.832445 31 C 14.558948 13.095018 12.565337 6.476609 1.159956 32 H 2.151139 2.100235 3.131391 8.554789 16.146899 33 H 2.151106 3.228110 2.128626 7.335959 14.520228 34 H 5.849488 4.196328 4.458595 4.074392 11.136511 35 H 7.391681 6.893296 6.574822 5.479054 10.801011 36 H 6.017844 4.873642 4.030567 2.576294 9.735610 37 H 10.051817 8.035422 8.076328 3.350236 7.729771 38 H 11.846162 9.956009 9.789013 4.091130 5.632953 39 H 13.942815 12.180175 11.882098 5.839034 3.491946 40 H 12.479186 11.273897 10.588501 4.862950 3.493083 41 H 10.062349 8.801786 8.150158 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966923 12.171451 43 H 4.155957 2.792346 2.085205 5.149530 12.512060 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612661 1.517839 0.000000 15 C 4.645645 4.114321 2.695744 1.577387 0.000000 16 C 5.022742 5.027763 3.891039 2.589657 1.476471 17 C 5.728365 5.713286 4.984776 3.826577 2.448482 18 C 6.292937 5.846788 5.306316 4.376082 2.812364 19 C 5.791606 4.944956 4.520747 3.905630 2.442100 20 C 4.865340 3.896893 3.187935 2.689686 1.467323 21 C 5.470361 4.785877 2.599131 1.467168 1.586473 22 C 6.606366 6.171991 3.887745 2.619464 2.679735 23 C 8.505355 8.404692 6.089228 4.792606 4.887783 24 C 8.791707 8.375993 6.050785 4.834704 4.713033 25 C 10.189133 9.646976 7.336450 6.189840 5.938000 26 C 11.279902 10.865250 8.500212 7.333212 7.179267 27 C 12.569540 12.058010 9.711209 8.584656 8.344803 28 C 12.872754 12.166306 9.906924 8.852477 8.463110 29 C 11.938179 11.099428 8.935701 7.939739 7.447849 30 C 10.575027 9.796149 7.606973 6.570267 6.118748 31 C 14.267815 13.502753 11.268988 10.247555 9.817110 32 H 1.080241 3.137408 4.463142 4.870757 5.412254 33 H 3.151316 1.079551 2.875800 4.062014 4.425192 34 H 5.110754 5.455528 4.160094 2.758283 2.217626 35 H 7.344702 6.893897 6.352799 5.386283 3.812874 36 H 5.942258 4.881181 2.756776 2.175344 2.211878 37 H 9.280260 9.329175 7.031020 5.733449 5.866070 38 H 11.216783 10.978732 8.584420 7.387144 7.378668 39 H 13.423802 12.994116 10.615878 9.476086 9.294664 40 H 12.359281 11.379023 9.330753 8.420097 7.826577 41 H 9.895985 8.990352 6.913056 5.949657 5.389106 42 H 4.146584 2.666704 1.086070 2.177751 2.915632 43 H 3.904368 3.175879 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783807 2.389212 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741350 4.074375 3.659005 2.644539 22 C 3.098137 4.146481 4.665076 4.599596 3.857584 23 C 4.748977 5.607974 6.340016 6.639632 6.124041 24 C 4.809411 5.543649 5.970790 6.148834 5.719946 25 C 6.040940 6.588739 6.823569 7.025089 6.759311 26 C 7.158635 7.707410 8.051522 8.348675 8.088143 27 C 8.344290 8.780567 8.990170 9.289466 9.131978 28 C 8.571439 8.888156 8.870764 9.091478 9.043115 29 C 7.673011 7.947865 7.781694 7.900429 7.884213 30 C 6.366508 6.747168 6.681504 6.777220 6.654660 31 C 9.926333 10.166023 10.063072 10.287657 10.314588 32 H 5.547578 6.175085 6.865757 6.523166 5.705492 33 H 5.512950 6.113424 6.001641 4.919250 3.920770 34 H 1.082050 2.112245 3.396711 3.865778 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395213 4.393308 3.715557 2.709085 37 H 5.579851 6.384209 7.203225 7.608190 7.135645 38 H 7.262650 7.902410 8.425967 8.776097 8.434442 39 H 9.230072 9.676661 9.957087 10.306642 10.140560 40 H 8.130101 8.300141 7.947017 7.990567 8.072050 41 H 5.773686 6.113735 5.893191 5.864611 5.763520 42 H 4.309151 5.251119 5.278715 4.281634 2.975030 43 H 4.676246 5.872687 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768408 2.486316 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295446 7.319367 9.048548 9.453897 10.879175 33 H 5.003024 6.456224 8.792547 8.603242 9.779529 34 H 2.953479 3.063034 4.299735 4.663309 5.987375 35 H 4.923409 5.325343 6.754657 6.300166 6.963843 36 H 1.085130 2.130257 4.480271 3.914131 4.953272 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737433 2.738097 2.162748 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953959 6.157770 5.889766 4.632822 3.404749 41 H 4.484963 3.744565 4.035313 2.679169 2.147681 42 H 2.758851 4.154230 6.485938 6.219233 7.373009 43 H 3.082914 4.120034 6.095577 6.159876 7.451847 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454159 3.720390 32 H 11.912838 13.227977 13.598348 12.712997 11.340654 33 H 11.050886 12.175503 12.169785 11.034510 9.786403 34 H 6.960557 8.219222 8.620588 7.867125 6.541937 35 H 8.145442 8.963282 8.751299 7.671539 6.704305 36 H 6.255144 7.325403 7.327902 6.258890 4.971217 37 H 2.922554 4.252531 5.282348 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613456 9.736063 9.783893 8.717524 7.449422 43 H 8.518487 9.747270 10.032363 9.151055 7.833112 31 32 33 34 35 31 C 0.000000 32 H 15.005810 0.000000 33 H 13.458538 4.166984 0.000000 34 H 10.006995 5.504096 6.080901 0.000000 35 H 9.853168 7.879727 6.995959 4.191210 0.000000 36 H 8.646038 6.865143 4.864166 3.963009 5.178549 37 H 6.621967 9.745322 9.770894 5.004847 7.558330 38 H 4.582936 11.781744 11.257365 6.905181 8.589676 39 H 2.675690 14.045573 13.147781 9.024580 9.917523 40 H 2.676309 13.174809 11.220729 8.448236 7.758661 41 H 4.595884 10.705702 8.914622 6.104890 5.946258 42 H 11.092757 5.195700 2.573314 4.785296 6.272444 43 H 11.397345 4.810913 3.530603 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591473 2.279707 0.000000 39 H 8.314140 4.705902 2.453791 0.000000 40 H 6.590728 6.321171 4.956572 4.303199 0.000000 41 H 4.194831 4.776307 4.296273 4.955355 2.475330 42 H 2.491765 7.491306 8.824395 10.690166 8.997779 43 H 3.227702 6.971428 8.519121 10.597544 9.609799 41 42 43 41 H 0.000000 42 H 6.657773 0.000000 43 H 7.235655 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258666 0.0643698 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8788168795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8446687158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000010 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001419 -0.000000308 -0.000000099 2 9 -0.000000288 -0.000001668 0.000000058 3 9 -0.000001281 0.000001140 0.000000126 4 8 0.000001083 0.000000609 -0.000000075 5 1 0.000001160 0.000000782 -0.000000088 6 7 -0.000000222 0.000002239 -0.000000217 7 7 0.000001087 0.000001595 -0.000000045 8 7 0.000000259 0.000001754 -0.000000119 9 7 0.000000070 -0.000000108 0.000000063 10 7 -0.000001022 -0.000001905 0.000000106 11 6 0.000000697 0.000001437 -0.000000050 12 6 -0.000000138 0.000001890 0.000000264 13 6 0.000000255 0.000001751 -0.000000138 14 6 0.000000332 0.000000820 -0.000000004 15 6 -0.000000190 0.000000346 -0.000000122 16 6 0.000000081 -0.000000496 0.000000014 17 6 -0.000000546 -0.000000973 0.000000089 18 6 -0.000001358 -0.000000906 0.000000083 19 6 -0.000001392 0.000000056 0.000000174 20 6 -0.000000981 0.000000274 0.000000129 21 6 -0.000000032 0.000000535 -0.000000028 22 6 0.000000456 0.000000043 -0.000000026 23 6 0.000001080 -0.000000667 -0.000000169 24 6 0.000000599 -0.000000613 -0.000000016 25 6 0.000000215 -0.000000870 0.000000014 26 6 0.000000686 -0.000001250 -0.000000071 27 6 0.000000306 -0.000001510 0.000000001 28 6 -0.000000434 -0.000001442 0.000000038 29 6 -0.000000879 -0.000001033 0.000000093 30 6 -0.000000574 -0.000000836 0.000000044 31 6 -0.000000728 -0.000001774 0.000000063 32 1 0.000001010 0.000001457 -0.000000132 33 1 -0.000000734 0.000002380 0.000000040 34 1 0.000000602 -0.000000608 -0.000000057 35 1 -0.000001644 -0.000001347 0.000000181 36 1 -0.000000424 0.000000902 0.000000032 37 1 0.000001604 -0.000001031 -0.000000176 38 1 0.000001247 -0.000001270 -0.000000103 39 1 0.000000689 -0.000001771 -0.000000067 40 1 -0.000001489 -0.000001032 0.000000139 41 1 -0.000000922 -0.000000532 0.000000105 42 1 -0.000000316 0.000001885 0.000000026 43 1 0.000000658 0.000002056 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000079 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 124 193 DE= 4.55D-12 DEPred=-4.48D-12 R=-1.02D+00 Trust test=-1.02D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00419 0.00703 0.00883 0.01135 0.01290 Eigenvalues --- 0.01305 0.01606 0.01632 0.01740 0.01830 Eigenvalues --- 0.01891 0.01958 0.02053 0.02080 0.02104 Eigenvalues --- 0.02138 0.02158 0.02168 0.02203 0.02213 Eigenvalues --- 0.02238 0.02255 0.02284 0.02392 0.02460 Eigenvalues --- 0.02532 0.02591 0.02633 0.02700 0.03002 Eigenvalues --- 0.03569 0.04487 0.05226 0.05416 0.05783 Eigenvalues --- 0.05970 0.06335 0.06746 0.07408 0.08003 Eigenvalues --- 0.08102 0.08651 0.09149 0.10283 0.12722 Eigenvalues --- 0.13385 0.14880 0.15742 0.15875 0.15971 Eigenvalues --- 0.16001 0.16006 0.16018 0.16053 0.16100 Eigenvalues --- 0.16738 0.17872 0.18402 0.20038 0.21347 Eigenvalues --- 0.21979 0.22544 0.22873 0.23112 0.23903 Eigenvalues --- 0.24262 0.24380 0.24598 0.24996 0.25019 Eigenvalues --- 0.25627 0.25867 0.26087 0.27307 0.28224 Eigenvalues --- 0.29315 0.30106 0.30943 0.31283 0.32458 Eigenvalues --- 0.33045 0.33467 0.34427 0.34844 0.35030 Eigenvalues --- 0.35092 0.35240 0.35326 0.35402 0.35426 Eigenvalues --- 0.35484 0.35549 0.35689 0.35794 0.35984 Eigenvalues --- 0.36040 0.36175 0.36747 0.40779 0.41924 Eigenvalues --- 0.42580 0.42727 0.43559 0.45868 0.46615 Eigenvalues --- 0.46758 0.47871 0.48483 0.48662 0.49978 Eigenvalues --- 0.50696 0.51354 0.52034 0.52561 0.54156 Eigenvalues --- 0.54903 0.56956 0.58064 0.58740 0.61347 Eigenvalues --- 0.64858 0.67847 1.28605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.22107295D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19381856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 0.00000 0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77255 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89025 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 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0.00000 2.11019 A44 2.19299 0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 -0.00000 0.00000 0.00000 0.00000 2.02675 A46 2.12870 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 -0.00000 0.00000 -0.00000 -0.00000 1.92618 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 0.00000 0.00000 0.00000 0.00000 1.93173 A53 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 -0.00000 0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 -0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 -0.00000 0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 0.00000 0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 0.00000 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0.00000 -2.06379 D59 -0.23622 0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 -0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 -0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79424 0.00000 0.00000 0.00000 0.00000 2.79424 D74 -0.24736 0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 0.00000 0.00000 -0.05144 D76 3.07328 0.00000 0.00000 0.00001 0.00001 3.07329 D77 1.28509 0.00000 0.00000 0.00000 0.00000 1.28509 D78 -1.87337 0.00000 0.00000 0.00001 0.00001 -1.87336 D79 -2.66927 -0.00000 0.00000 0.00000 0.00000 -2.66927 D80 0.45545 0.00000 0.00000 0.00001 0.00001 0.45546 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12201 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 -0.00000 -0.00000 -2.95251 D86 0.18969 -0.00000 0.00000 0.00000 0.00000 0.18969 D87 0.19964 0.00000 0.00000 0.00000 0.00000 0.19964 D88 -2.94135 0.00000 0.00000 0.00001 0.00001 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.386811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727203 5.241095 7.313609 2 9 0 -1.081365 8.017135 3.886897 3 9 0 3.942439 9.708332 4.066136 4 8 0 3.113870 5.632733 4.849610 5 1 0 3.282132 5.418398 3.910320 6 7 0 5.206260 7.486935 0.927401 7 7 0 4.349426 6.049168 2.434150 8 7 0 4.957292 7.084205 3.061991 9 7 0 2.067186 7.504674 8.473890 10 7 0 -0.540571 9.411100 15.373828 11 6 0 4.522839 6.339676 1.157287 12 6 0 5.457094 7.928635 2.149185 13 6 0 4.960863 7.154030 4.513248 14 6 0 3.562650 6.916484 5.053997 15 6 0 2.450271 8.030525 4.955643 16 6 0 1.092421 7.559614 4.617335 17 6 0 0.153107 8.435551 4.211294 18 6 0 0.395674 9.854130 4.353573 19 6 0 1.685384 10.264652 4.333164 20 6 0 2.693462 9.394606 4.472761 21 6 0 3.119540 7.537871 6.307038 22 6 0 2.338259 6.871700 7.369261 23 6 0 1.066915 5.465435 8.879545 24 6 0 1.346004 6.720204 9.346119 25 6 0 0.942468 7.281831 10.650003 26 6 0 0.409299 6.470509 11.659563 27 6 0 0.024134 7.012982 12.874862 28 6 0 0.174535 8.386488 13.099252 29 6 0 0.712720 9.206912 12.101783 30 6 0 1.092275 8.653149 10.889204 31 6 0 -0.220856 8.953112 14.357203 32 1 0 4.143367 5.700702 0.373300 33 1 0 5.982902 8.833421 2.414365 34 1 0 0.856108 6.508071 4.713481 35 1 0 -0.443192 10.491872 4.627522 36 1 0 3.765440 8.310127 6.711935 37 1 0 0.508850 4.673446 9.356962 38 1 0 0.301157 5.402506 11.506938 39 1 0 -0.386384 6.377574 13.651144 40 1 0 0.829860 10.270144 12.277767 41 1 0 1.509419 9.282302 10.112213 42 1 0 5.360747 8.120051 4.807265 43 1 0 5.603798 6.363909 4.908956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228461 0.000000 3 F 5.950593 5.303855 0.000000 4 O 2.854386 4.920588 4.232123 0.000000 5 H 3.745879 5.078787 4.343249 0.978016 0.000000 6 N 7.611261 6.969502 4.047654 4.816626 4.108397 7 N 5.598050 5.956245 4.027219 2.744898 1.927711 8 N 5.648609 6.165728 2.987352 2.949671 2.510127 9 N 2.566248 5.587172 5.272663 4.211308 5.162830 10 N 9.354083 11.583832 12.167564 11.763935 12.726615 11 C 6.850019 6.455366 4.488442 4.014749 3.157103 12 C 6.914205 6.766012 3.022615 4.249019 3.759435 13 C 4.685926 6.135616 2.785957 2.416375 2.488791 14 C 3.358816 4.913291 2.985720 1.375207 1.905505 15 C 3.723406 3.689830 2.415124 2.490184 2.933923 16 C 3.612254 2.338420 3.611566 2.802335 3.143169 17 C 4.722995 1.343215 4.000010 4.126663 4.357131 18 C 5.640468 2.402911 3.561379 5.045279 5.310728 19 C 5.841312 3.592407 2.339892 4.874625 5.120017 20 C 5.124035 4.060786 1.350448 3.804004 4.058707 21 C 2.868269 4.871794 3.226407 2.398683 3.203569 22 C 1.742228 5.013252 4.640098 2.912946 3.868753 23 C 1.714196 6.004399 7.031339 4.523096 5.440827 24 C 2.542474 6.113693 6.599136 4.952428 5.915336 25 C 3.988977 7.097617 7.631189 6.409296 7.373584 26 C 4.704853 8.064022 8.979237 7.375095 8.331318 27 C 6.080096 9.111200 10.010579 8.709549 9.670588 28 C 6.765939 9.304901 9.876313 9.180384 10.144120 29 C 6.299484 8.492271 8.674914 8.434116 9.383751 30 C 4.982984 7.359451 7.469344 7.048863 7.997744 31 C 8.196720 10.547219 11.126969 10.608470 11.571624 32 H 7.363217 6.708878 5.453302 4.593673 3.651292 33 H 7.417437 7.262130 2.767184 4.940259 4.603740 34 H 3.020712 2.591199 4.492902 2.425333 2.778137 35 H 6.284611 2.660849 4.490306 6.026047 6.335025 36 H 3.733012 5.617668 2.997759 3.325844 4.055210 37 H 2.445793 6.605350 8.070468 5.293637 6.157268 38 H 4.432118 8.173901 9.336198 7.230794 8.160580 39 H 6.776665 9.925305 11.032001 9.501241 10.452831 40 H 7.123162 8.895815 8.799697 9.049852 9.978339 41 H 4.920464 6.860566 6.531167 6.602167 7.519025 42 H 5.269989 6.508339 2.254663 3.352163 3.524781 43 H 4.697984 6.961980 3.828266 2.595743 2.698407 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173347 6.618578 6.149647 0.000000 10 N 15.666133 14.235516 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805135 15.400708 12 C 1.323168 2.200120 1.340179 7.188401 14.596604 13 C 3.609618 2.432535 1.452941 4.917622 12.381936 14 C 4.478355 2.869643 2.437467 3.778631 11.382374 15 C 4.910978 3.726996 3.281249 3.577895 10.926559 16 C 5.526714 4.201884 4.193129 3.978216 11.036159 17 C 6.100670 5.144138 5.121252 4.764447 11.226533 18 C 6.362704 5.813267 5.490813 5.029007 11.068823 19 C 5.631296 5.336073 4.736719 4.990878 11.295118 20 C 4.745834 4.253247 3.528902 4.469127 11.370686 21 C 5.770397 4.327600 3.756790 2.409107 9.955505 22 C 7.078242 5.392279 5.045500 1.301669 8.877461 23 C 9.190062 7.256635 7.183272 2.307292 7.767109 24 C 9.293237 7.566119 7.257008 1.377055 6.865374 25 C 10.618427 8.979258 8.586955 2.459699 5.389593 26 C 11.799290 10.040437 9.745722 3.737191 4.831676 27 C 13.031535 11.342203 10.983331 4.876923 3.509229 28 C 13.201568 11.689191 11.194521 5.074810 2.595169 29 C 12.166226 10.800932 10.209805 4.230107 3.509801 30 C 10.840777 9.427497 8.869341 2.846610 4.832445 31 C 14.558943 13.095020 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554788 16.146893 33 H 2.151106 3.228110 2.128626 7.335955 14.520230 34 H 5.849479 4.196334 4.458594 4.074384 11.136484 35 H 7.391674 6.893307 6.574823 5.479041 10.800955 36 H 6.017844 4.873646 4.030569 2.576297 9.735618 37 H 10.051810 8.035420 8.076327 3.350236 7.729769 38 H 11.846159 9.956010 9.789016 4.091130 5.632953 39 H 13.942812 12.180177 11.882103 5.839035 3.491947 40 H 12.479181 11.273899 10.588505 4.862950 3.493083 41 H 10.062343 8.801787 8.150159 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171467 43 H 4.155960 2.792342 2.085204 5.149536 12.512081 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612658 1.517840 0.000000 15 C 4.645646 4.114314 2.695744 1.577387 0.000000 16 C 5.022743 5.027754 3.891038 2.589657 1.476471 17 C 5.728369 5.713277 4.984776 3.826578 2.448482 18 C 6.292943 5.846779 5.306316 4.376083 2.812364 19 C 5.791613 4.944950 4.520748 3.905632 2.442100 20 C 4.865346 3.896888 3.187935 2.689687 1.467322 21 C 5.470362 4.785875 2.599132 1.467167 1.586473 22 C 6.606365 6.171988 3.887747 2.619463 2.679734 23 C 8.505351 8.404688 6.089232 4.792605 4.887777 24 C 8.791704 8.375991 6.050789 4.834704 4.713027 25 C 10.189130 9.646974 7.336457 6.189840 5.937992 26 C 11.279899 10.865250 8.500221 7.333213 7.179258 27 C 12.569537 12.058011 9.711220 8.584658 8.344793 28 C 12.872751 12.166307 9.906934 8.852478 8.463099 29 C 11.938177 11.099428 8.935710 7.939739 7.447838 30 C 10.575025 9.796147 7.606980 6.570267 6.118738 31 C 14.267812 13.502754 11.269000 10.247556 9.817097 32 H 1.080241 3.137408 4.463141 4.870757 5.412256 33 H 3.151316 1.079551 2.875800 4.062009 4.425180 34 H 5.110753 5.455519 4.160093 2.758283 2.217626 35 H 7.344708 6.893889 6.352799 5.386283 3.812875 36 H 5.942260 4.881180 2.756777 2.175344 2.211878 37 H 9.280254 9.329171 7.031023 5.733448 5.866064 38 H 11.216780 10.978732 8.584427 7.387145 7.378661 39 H 13.423799 12.994118 10.615888 9.476088 9.294654 40 H 12.359279 11.379022 9.330762 8.420098 7.826565 41 H 9.895982 8.990349 6.913062 5.949656 5.389096 42 H 4.146585 2.666704 1.086070 2.177751 2.915631 43 H 3.904367 3.175882 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741350 4.074375 3.659005 2.644538 22 C 3.098134 4.146477 4.665072 4.599593 3.857582 23 C 4.748966 5.607959 6.340003 6.639622 6.124034 24 C 4.809399 5.543631 5.970773 6.148822 5.719938 25 C 6.040922 6.588713 6.823543 7.025070 6.759299 26 C 7.158616 7.707382 8.051495 8.348655 8.088131 27 C 8.344268 8.780533 8.990136 9.289442 9.131963 28 C 8.571415 8.888119 8.870726 9.091450 9.043099 29 C 7.672987 7.947829 7.781657 7.900401 7.884196 30 C 6.366488 6.747138 6.681473 6.777196 6.654645 31 C 9.926306 10.165982 10.063029 10.287626 10.314570 32 H 5.547581 6.175092 6.865765 6.523177 5.705500 33 H 5.512936 6.113408 6.001624 4.919235 3.920757 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395211 4.393306 3.715556 2.709083 37 H 5.579838 6.384191 7.203208 7.608178 7.135637 38 H 7.262633 7.902385 8.425943 8.776080 8.434431 39 H 9.230049 9.676626 9.957052 10.306618 10.140545 40 H 8.130076 8.300104 7.946977 7.990537 8.072032 41 H 5.773667 6.113707 5.893162 5.864588 5.763506 42 H 4.309149 5.251117 5.278714 4.281632 2.975028 43 H 4.676246 5.872688 6.294017 5.558894 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295447 7.319366 9.048542 9.453893 10.879170 33 H 5.003018 6.456219 8.792543 8.603239 9.779527 34 H 2.953479 3.063031 4.299723 4.663296 5.987358 35 H 4.923409 5.325339 6.754642 6.300147 6.963813 36 H 1.085130 2.130257 4.480273 3.914134 4.953276 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288245 4.840319 2.737432 2.738096 2.162747 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035313 2.679169 2.147681 42 H 2.758851 4.154231 6.485942 6.219238 7.373018 43 H 3.082914 4.120036 6.095584 6.159884 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454159 3.720390 32 H 11.912833 13.227971 13.598342 12.712992 11.340650 33 H 11.050886 12.175505 12.169786 11.034509 9.786400 34 H 6.960539 8.219201 8.620565 7.867103 6.541918 35 H 8.145409 8.963241 8.751253 7.671495 6.704269 36 H 6.255149 7.325410 7.327908 6.258897 4.971222 37 H 2.922553 4.252529 5.282346 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736076 9.783907 8.717536 7.449432 43 H 8.518502 9.747287 10.032381 9.151070 7.833124 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458541 4.166984 0.000000 34 H 10.006970 5.504097 6.080888 0.000000 35 H 9.853116 7.879735 6.995942 4.191210 0.000000 36 H 8.646045 6.865145 4.864163 3.963008 5.178548 37 H 6.621965 9.745314 9.770890 5.004833 7.558311 38 H 4.582936 11.781739 11.257366 6.905165 8.589648 39 H 2.675690 14.045567 13.147783 9.024558 9.917481 40 H 2.676309 13.174804 11.220728 8.448214 7.758613 41 H 4.595884 10.705698 8.914618 6.104874 5.946224 42 H 11.092772 5.195700 2.573314 4.785295 6.272443 43 H 11.397365 4.810912 3.530608 4.753899 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591476 2.279707 0.000000 39 H 8.314146 4.705900 2.453791 0.000000 40 H 6.590735 6.321170 4.956572 4.303199 0.000000 41 H 4.194836 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491311 8.824405 10.690180 8.997791 43 H 3.227702 6.971436 8.519135 10.597562 9.609815 41 42 43 41 H 0.000000 42 H 6.657780 0.000000 43 H 7.235665 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795946256 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454464453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000016 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1169 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2496 1744. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001205 -0.000000211 -0.000000136 2 9 -0.000000222 -0.000001655 -0.000000010 3 9 -0.000001126 0.000001152 0.000000104 4 8 0.000001101 0.000000687 -0.000000163 5 1 0.000001252 0.000000789 -0.000000129 6 7 0.000000260 0.000001792 0.000000221 7 7 0.000000605 0.000001255 -0.000000166 8 7 0.000000293 0.000001784 0.000000067 9 7 0.000000057 -0.000000178 -0.000000078 10 7 -0.000000942 -0.000001979 0.000000096 11 6 0.000000634 0.000001836 -0.000000097 12 6 -0.000000279 0.000002319 -0.000000318 13 6 0.000000222 0.000001618 0.000000093 14 6 0.000000404 0.000000911 -0.000000074 15 6 -0.000000350 0.000000203 0.000000155 16 6 -0.000000004 -0.000000502 0.000000016 17 6 -0.000000498 -0.000001019 0.000000026 18 6 -0.000001211 -0.000000786 0.000000141 19 6 -0.000001531 -0.000000325 0.000000136 20 6 -0.000001086 0.000000581 0.000000036 21 6 0.000000120 0.000000598 0.000000021 22 6 0.000000332 0.000000111 -0.000000070 23 6 0.000001316 -0.000000771 -0.000000040 24 6 0.000000372 -0.000000547 -0.000000054 25 6 0.000000155 -0.000000884 -0.000000030 26 6 0.000000610 -0.000001200 -0.000000044 27 6 0.000000395 -0.000001528 -0.000000042 28 6 -0.000000406 -0.000001434 0.000000056 29 6 -0.000000892 -0.000001114 0.000000071 30 6 -0.000000579 -0.000000797 0.000000075 31 6 -0.000000747 -0.000001682 0.000000124 32 1 0.000001042 0.000001443 -0.000000075 33 1 -0.000000697 0.000002369 0.000000064 34 1 0.000000588 -0.000000623 -0.000000052 35 1 -0.000001649 -0.000001328 0.000000144 36 1 -0.000000382 0.000000905 0.000000023 37 1 0.000001684 -0.000001075 -0.000000112 38 1 0.000001250 -0.000001293 -0.000000101 39 1 0.000000728 -0.000001782 -0.000000032 40 1 -0.000001473 -0.000001018 0.000000153 41 1 -0.000000950 -0.000000532 0.000000074 42 1 -0.000000296 0.000001913 -0.000000001 43 1 0.000000699 0.000001998 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000076 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 124 194 DE= 2.18D-11 DEPred=-1.39D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00420 0.00701 0.00871 0.01116 0.01252 Eigenvalues --- 0.01304 0.01607 0.01639 0.01752 0.01830 Eigenvalues --- 0.01888 0.01958 0.02038 0.02080 0.02104 Eigenvalues --- 0.02138 0.02157 0.02168 0.02203 0.02213 Eigenvalues --- 0.02238 0.02250 0.02282 0.02370 0.02458 Eigenvalues --- 0.02532 0.02585 0.02626 0.02700 0.02998 Eigenvalues --- 0.03558 0.04266 0.05077 0.05428 0.05710 Eigenvalues --- 0.05939 0.06246 0.06748 0.07295 0.07964 Eigenvalues --- 0.08247 0.08816 0.09146 0.10302 0.12709 Eigenvalues --- 0.13371 0.14924 0.15753 0.15875 0.15971 Eigenvalues --- 0.16001 0.16007 0.16018 0.16055 0.16102 Eigenvalues --- 0.16761 0.17889 0.18384 0.20090 0.21309 Eigenvalues --- 0.21979 0.22544 0.22874 0.23110 0.23902 Eigenvalues --- 0.24266 0.24386 0.24599 0.24996 0.25016 Eigenvalues --- 0.25673 0.25873 0.26088 0.27312 0.28268 Eigenvalues --- 0.29341 0.30118 0.30935 0.31318 0.32456 Eigenvalues --- 0.33145 0.33524 0.34429 0.34840 0.35031 Eigenvalues --- 0.35092 0.35240 0.35326 0.35402 0.35426 Eigenvalues --- 0.35490 0.35549 0.35690 0.35794 0.35984 Eigenvalues --- 0.36043 0.36181 0.36797 0.40780 0.41958 Eigenvalues --- 0.42578 0.42729 0.43458 0.45866 0.46615 Eigenvalues --- 0.46750 0.47874 0.48483 0.48684 0.49977 Eigenvalues --- 0.50697 0.51398 0.52090 0.52564 0.54338 Eigenvalues --- 0.54907 0.56949 0.58146 0.59079 0.61364 Eigenvalues --- 0.64867 0.67942 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.23915752D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19755981D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77255 R23 2.79013 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 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-0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.599996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727178 5.241100 7.313605 2 9 0 -1.081364 8.017125 3.886851 3 9 0 3.942435 9.708330 4.066135 4 8 0 3.113863 5.632734 4.849609 5 1 0 3.282131 5.418400 3.910320 6 7 0 5.206290 7.486936 0.927417 7 7 0 4.349426 6.049178 2.434156 8 7 0 4.957296 7.084209 3.062004 9 7 0 2.067165 7.504678 8.473886 10 7 0 -0.540521 9.411092 15.373853 11 6 0 4.522854 6.339685 1.157295 12 6 0 5.457114 7.928635 2.149203 13 6 0 4.960858 7.154031 4.513261 14 6 0 3.562641 6.916486 5.053999 15 6 0 2.450260 8.030526 4.955636 16 6 0 1.092414 7.559611 4.617315 17 6 0 0.153104 8.435544 4.211260 18 6 0 0.395666 9.854124 4.353536 19 6 0 1.685377 10.264648 4.333138 20 6 0 2.693455 9.394605 4.472749 21 6 0 3.119520 7.537875 6.307035 22 6 0 2.338234 6.871705 7.369256 23 6 0 1.066898 5.465438 8.879545 24 6 0 1.345987 6.720208 9.346118 25 6 0 0.942460 7.281832 10.650006 26 6 0 0.409301 6.470508 11.659569 27 6 0 0.024150 7.012979 12.874874 28 6 0 0.174555 8.386484 13.099265 29 6 0 0.712729 9.206910 12.101793 30 6 0 1.092271 8.653150 10.889208 31 6 0 -0.220820 8.953106 14.357223 32 1 0 4.143384 5.700715 0.373304 33 1 0 5.982928 8.833415 2.414388 34 1 0 0.856102 6.508068 4.713463 35 1 0 -0.443202 10.491866 4.627476 36 1 0 3.765417 8.310132 6.711935 37 1 0 0.508838 4.673446 9.356965 38 1 0 0.301157 5.402506 11.506943 39 1 0 -0.386359 6.377569 13.651160 40 1 0 0.829872 10.270142 12.277778 41 1 0 1.509407 9.282303 10.112214 42 1 0 5.360740 8.120051 4.807282 43 1 0 5.603788 6.363908 4.908973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950594 5.303854 0.000000 4 O 2.854391 4.920584 4.232120 0.000000 5 H 3.745886 5.078780 4.343245 0.978016 0.000000 6 N 7.611268 6.969501 4.047650 4.816628 4.108399 7 N 5.598053 5.956225 4.027206 2.744896 1.927708 8 N 5.648613 6.165721 2.987345 2.949671 2.510127 9 N 2.566248 5.587193 5.272665 4.211311 5.162832 10 N 9.354084 11.583906 12.167569 11.763937 12.726619 11 C 6.850025 6.455349 4.488430 4.014750 3.157104 12 C 6.914211 6.766014 3.022614 4.249021 3.759437 13 C 4.685927 6.135614 2.785955 2.416374 2.488790 14 C 3.358818 4.913290 2.985718 1.375207 1.905504 15 C 3.723407 3.689830 2.415124 2.490183 2.933921 16 C 3.612256 2.338420 3.611566 2.802333 3.143165 17 C 4.722999 1.343215 4.000010 4.126661 4.357125 18 C 5.640471 2.402911 3.561380 5.045276 5.310722 19 C 5.841315 3.592406 2.339892 4.874622 5.120011 20 C 5.124037 4.060786 1.350449 3.804003 4.058703 21 C 2.868270 4.871797 3.226407 2.398684 3.203570 22 C 1.742228 5.013260 4.640098 2.912949 3.868756 23 C 1.714196 6.004426 7.031342 4.523101 5.440833 24 C 2.542474 6.113724 6.599139 4.952432 5.915340 25 C 3.988977 7.097661 7.631193 6.409299 7.373588 26 C 4.704854 8.064072 8.979241 7.375099 8.331323 27 C 6.080097 9.111259 10.010583 8.709552 9.670592 28 C 6.765940 9.304963 9.876318 9.180387 10.144125 29 C 6.299484 8.492328 8.674919 8.434118 9.383755 30 C 4.982984 7.359499 7.469349 7.048866 7.997748 31 C 8.196721 10.547288 11.126974 10.608473 11.571628 32 H 7.363224 6.708856 5.453288 4.593673 3.651293 33 H 7.417443 7.262142 2.767193 4.940263 4.603743 34 H 3.020715 2.591199 4.492902 2.425331 2.778134 35 H 6.284615 2.660850 4.490306 6.026045 6.335020 36 H 3.733012 5.617672 2.997758 3.325844 4.055209 37 H 2.445793 6.605383 8.070473 5.293642 6.157276 38 H 4.432119 8.173947 9.336202 7.230797 8.160585 39 H 6.776666 9.925367 11.032005 9.501244 10.452836 40 H 7.123162 8.895874 8.799703 9.049854 9.978342 41 H 4.920464 6.860607 6.531172 6.602170 7.519028 42 H 5.269989 6.508340 2.254665 3.352163 3.524780 43 H 4.697985 6.961976 3.828266 2.595740 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173348 6.618575 6.149645 0.000000 10 N 15.666133 14.235512 13.682909 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400708 12 C 1.323167 2.200121 1.340179 7.188402 14.596598 13 C 3.609618 2.432535 1.452941 4.917618 12.381920 14 C 4.478356 2.869639 2.437466 3.778631 11.382372 15 C 4.910981 3.726987 3.281248 3.577899 10.926572 16 C 5.526717 4.201871 4.193127 3.978228 11.036193 17 C 6.100670 5.144120 5.121246 4.764464 11.226588 18 C 6.362702 5.813248 5.490806 5.029024 11.068880 19 C 5.631292 5.336054 4.736711 4.990890 11.295157 20 C 4.745832 4.253232 3.528897 4.469134 11.370705 21 C 5.770398 4.327595 3.756789 2.409107 9.955502 22 C 7.078244 5.392277 5.045499 1.301669 8.877460 23 C 9.190069 7.256637 7.183273 2.307292 7.767111 24 C 9.293242 7.566118 7.257006 1.377055 6.865374 25 C 10.618430 8.979256 8.586952 2.459699 5.389593 26 C 11.799293 10.040436 9.745718 3.737191 4.831676 27 C 13.031537 11.342201 10.983325 4.876923 3.509229 28 C 13.201570 11.689188 11.194515 5.074809 2.595169 29 C 12.166227 10.800928 10.209799 4.230106 3.509801 30 C 10.840779 9.427494 8.869336 2.846609 4.832445 31 C 14.558944 13.095017 12.565335 6.476609 1.159956 32 H 2.151139 2.100235 3.131391 8.554788 16.146898 33 H 2.151106 3.228111 2.128627 7.335957 14.520222 34 H 5.849484 4.196324 4.458593 4.074395 11.136518 35 H 7.391671 6.893288 6.574817 5.479061 10.801026 36 H 6.017842 4.873641 4.030566 2.576293 9.735607 37 H 10.051819 8.035424 8.076329 3.350236 7.729772 38 H 11.846163 9.956010 9.789013 4.091130 5.632954 39 H 13.942814 12.180176 11.882097 5.839034 3.491947 40 H 12.479181 11.273894 10.588498 4.862949 3.493083 41 H 10.062345 8.801783 8.150155 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966922 12.171446 43 H 4.155957 2.792346 2.085205 5.149531 12.512058 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612660 1.517839 0.000000 15 C 4.645641 4.114319 2.695744 1.577387 0.000000 16 C 5.022736 5.027759 3.891038 2.589656 1.476471 17 C 5.728355 5.713280 4.984775 3.826577 2.448482 18 C 6.292926 5.846781 5.306316 4.376082 2.812364 19 C 5.791596 4.944950 4.520747 3.905630 2.442100 20 C 4.865334 3.896890 3.187935 2.689686 1.467323 21 C 5.470359 4.785876 2.599132 1.467168 1.586473 22 C 6.606365 6.171991 3.887746 2.619464 2.679734 23 C 8.505356 8.404692 6.089229 4.792607 4.887784 24 C 8.791706 8.375993 6.050785 4.834704 4.713034 25 C 10.189132 9.646974 7.336449 6.189840 5.938001 26 C 11.279902 10.865248 8.500211 7.333213 7.179268 27 C 12.569540 12.058008 9.711208 8.584656 8.344804 28 C 12.872752 12.166303 9.906922 8.852476 8.463111 29 C 11.938177 11.099424 8.935699 7.939738 7.447849 30 C 10.575025 9.796146 7.606972 6.570266 6.118748 31 C 14.267813 13.502749 11.268985 10.247554 9.817111 32 H 1.080241 3.137408 4.463142 4.870755 5.412249 33 H 3.151316 1.079551 2.875800 4.062014 4.425191 34 H 5.110749 5.455525 4.160093 2.758283 2.217626 35 H 7.344691 6.893891 6.352799 5.386283 3.812875 36 H 5.942255 4.881179 2.756776 2.175344 2.211878 37 H 9.280262 9.329176 7.031020 5.733450 5.866072 38 H 11.216784 10.978731 8.584419 7.387145 7.378670 39 H 13.423802 12.994114 10.615876 9.476086 9.294666 40 H 12.359278 11.379018 9.330751 8.420096 7.826577 41 H 9.895981 8.990348 6.913055 5.949656 5.389105 42 H 4.146584 2.666704 1.086070 2.177751 2.915633 43 H 3.904368 3.175880 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783807 2.389212 1.353624 0.000000 20 C 2.439556 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741352 4.074377 3.659007 2.644539 22 C 3.098138 4.146483 4.665078 4.599597 3.857584 23 C 4.748981 5.607980 6.340022 6.639635 6.124042 24 C 4.809415 5.543655 5.970796 6.148838 5.719947 25 C 6.040944 6.588746 6.823577 7.025093 6.759311 26 C 7.158640 7.707419 8.051531 8.348680 8.088144 27 C 8.344296 8.780577 8.990180 9.289471 9.131979 28 C 8.571445 8.888166 8.870774 9.091483 9.043116 29 C 7.673015 7.947873 7.781702 7.900433 7.884213 30 C 6.366512 6.747175 6.681512 6.777223 6.654660 31 C 9.926339 10.166034 10.063082 10.287662 10.314588 32 H 5.547570 6.175073 6.865744 6.523156 5.705485 33 H 5.512948 6.113420 6.001636 4.919246 3.920768 34 H 1.082050 2.112245 3.396711 3.865778 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395215 4.393311 3.715559 2.709085 37 H 5.579856 6.384215 7.203231 7.608194 7.135647 38 H 7.262656 7.902419 8.425976 8.776102 8.434443 39 H 9.230078 9.676672 9.957098 10.306648 10.140561 40 H 8.130104 8.300149 7.947025 7.990571 8.072049 41 H 5.773688 6.113740 5.893197 5.864613 5.763519 42 H 4.309151 5.251119 5.278717 4.281635 2.975031 43 H 4.676245 5.872686 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423811 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508344 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451667 6.309443 5.209110 4.270228 2.794424 29 C 6.492884 5.521989 4.950448 3.765428 2.422063 30 C 5.133214 4.137153 3.768408 2.486315 1.400062 31 C 8.829851 7.727397 6.620196 5.705426 4.229637 32 H 6.295444 7.319366 9.048550 9.453897 10.879174 33 H 5.003023 6.456223 8.792547 8.603241 9.779526 34 H 2.953480 3.063035 4.299739 4.663313 5.987380 35 H 4.923411 5.325346 6.754664 6.300174 6.963853 36 H 1.085130 2.130257 4.480270 3.914131 4.953270 37 H 4.931803 3.482818 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737433 2.738097 2.162748 39 H 8.220320 6.865122 5.070724 4.653151 3.404464 40 H 6.953958 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035313 2.679169 2.147681 42 H 2.758851 4.154230 6.485938 6.219232 7.373007 43 H 3.082915 4.120036 6.095578 6.159877 7.451847 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912839 13.227977 13.598347 12.712995 11.340652 33 H 11.050883 12.175500 12.169780 11.034505 9.786399 34 H 6.960563 8.219229 8.620594 7.867130 6.541941 35 H 8.145454 8.963295 8.751313 7.671552 6.704316 36 H 6.255143 7.325401 7.327899 6.258888 4.971215 37 H 2.922555 4.252532 5.282349 5.303579 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613454 9.736060 9.783890 8.717520 7.449420 43 H 8.518487 9.747269 10.032362 9.151054 7.833111 31 32 33 34 35 31 C 0.000000 32 H 15.005808 0.000000 33 H 13.458533 4.166984 0.000000 34 H 10.007002 5.504090 6.080899 0.000000 35 H 9.853183 7.879713 6.995954 4.191210 0.000000 36 H 8.646035 6.865140 4.864164 3.963009 5.178553 37 H 6.621968 9.745325 9.770895 5.004852 7.558337 38 H 4.582937 11.781747 11.257363 6.905187 8.589687 39 H 2.675690 14.045574 13.147777 9.024587 9.917537 40 H 2.676309 13.174806 11.220723 8.448240 7.758673 41 H 4.595884 10.705698 8.914619 6.104893 5.946266 42 H 11.092753 5.195700 2.573314 4.785296 6.272446 43 H 11.397343 4.810914 3.530604 4.753897 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552204 0.000000 38 H 6.591471 2.279708 0.000000 39 H 8.314138 4.705903 2.453791 0.000000 40 H 6.590726 6.321172 4.956572 4.303199 0.000000 41 H 4.194830 4.776306 4.296273 4.955355 2.475330 42 H 2.491765 7.491305 8.824393 10.690163 8.997776 43 H 3.227703 6.971428 8.519121 10.597542 9.609798 41 42 43 41 H 0.000000 42 H 6.657771 0.000000 43 H 7.235656 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258664 0.0643698 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8788145506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8446663831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000019 0.000008 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2458. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3450 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2458. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001517 -0.000000372 -0.000000087 2 9 -0.000000280 -0.000001662 0.000000125 3 9 -0.000001309 0.000001150 0.000000112 4 8 0.000001080 0.000000546 0.000000014 5 1 0.000001111 0.000000801 -0.000000099 6 7 -0.000000406 0.000002431 -0.000000398 7 7 0.000001232 0.000001749 0.000000013 8 7 0.000000226 0.000001738 -0.000000212 9 7 0.000000072 -0.000000067 0.000000125 10 7 -0.000001076 -0.000001905 0.000000127 11 6 0.000000786 0.000001268 -0.000000016 12 6 -0.000000070 0.000001695 0.000000474 13 6 0.000000261 0.000001806 -0.000000237 14 6 0.000000286 0.000000795 0.000000038 15 6 -0.000000118 0.000000370 -0.000000235 16 6 0.000000019 -0.000000427 -0.000000013 17 6 -0.000000485 -0.000000943 0.000000073 18 6 -0.000001368 -0.000000970 0.000000142 19 6 -0.000001469 0.000000184 0.000000150 20 6 -0.000000950 0.000000155 0.000000163 21 6 -0.000000098 0.000000515 -0.000000050 22 6 0.000000478 0.000000012 0.000000012 23 6 0.000000992 -0.000000615 -0.000000228 24 6 0.000000706 -0.000000648 -0.000000025 25 6 0.000000245 -0.000000872 0.000000025 26 6 0.000000722 -0.000001275 -0.000000066 27 6 0.000000264 -0.000001453 0.000000025 28 6 -0.000000457 -0.000001460 0.000000049 29 6 -0.000000875 -0.000001023 0.000000131 30 6 -0.000000583 -0.000000822 0.000000033 31 6 -0.000000681 -0.000001795 -0.000000014 32 1 0.000001009 0.000001459 -0.000000151 33 1 -0.000000746 0.000002375 0.000000028 34 1 0.000000608 -0.000000612 -0.000000051 35 1 -0.000001613 -0.000001363 0.000000180 36 1 -0.000000441 0.000000912 0.000000043 37 1 0.000001574 -0.000001016 -0.000000198 38 1 0.000001238 -0.000001267 -0.000000113 39 1 0.000000673 -0.000001768 -0.000000088 40 1 -0.000001492 -0.000001043 0.000000131 41 1 -0.000000906 -0.000000535 0.000000116 42 1 -0.000000323 0.000001873 0.000000039 43 1 0.000000646 0.000002081 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002431 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000567 RMS 0.000000133 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 124 195 DE= -1.77D-11 DEPred=-1.60D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00420 0.00706 0.00890 0.01144 0.01300 Eigenvalues --- 0.01319 0.01607 0.01634 0.01747 0.01830 Eigenvalues --- 0.01892 0.01958 0.02060 0.02081 0.02104 Eigenvalues --- 0.02139 0.02158 0.02168 0.02203 0.02213 Eigenvalues --- 0.02239 0.02257 0.02285 0.02399 0.02462 Eigenvalues --- 0.02532 0.02596 0.02638 0.02701 0.03003 Eigenvalues --- 0.03570 0.04611 0.05282 0.05420 0.05806 Eigenvalues --- 0.05967 0.06405 0.06750 0.07425 0.07958 Eigenvalues --- 0.08119 0.08693 0.09151 0.10290 0.12765 Eigenvalues --- 0.13388 0.14893 0.15742 0.15875 0.15971 Eigenvalues --- 0.16001 0.16006 0.16018 0.16054 0.16100 Eigenvalues --- 0.16734 0.17880 0.18414 0.20057 0.21363 Eigenvalues --- 0.21979 0.22544 0.22873 0.23115 0.23904 Eigenvalues --- 0.24262 0.24378 0.24599 0.24997 0.25020 Eigenvalues --- 0.25644 0.25873 0.26088 0.27304 0.28238 Eigenvalues --- 0.29312 0.30101 0.30942 0.31281 0.32458 Eigenvalues --- 0.33051 0.33462 0.34426 0.34847 0.35030 Eigenvalues --- 0.35091 0.35240 0.35325 0.35401 0.35426 Eigenvalues --- 0.35483 0.35549 0.35689 0.35794 0.35985 Eigenvalues --- 0.36037 0.36168 0.36741 0.40774 0.41904 Eigenvalues --- 0.42580 0.42728 0.43565 0.45868 0.46615 Eigenvalues --- 0.46756 0.47871 0.48482 0.48667 0.49978 Eigenvalues --- 0.50690 0.51353 0.52030 0.52569 0.54170 Eigenvalues --- 0.54904 0.56961 0.58051 0.58680 0.61344 Eigenvalues --- 0.64850 0.67792 1.28605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.36415867D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.19614457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59877 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77255 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 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D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.545118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727210 5.241093 7.313610 2 9 0 -1.081365 8.017138 3.886909 3 9 0 3.942441 9.708332 4.066137 4 8 0 3.113872 5.632732 4.849610 5 1 0 3.282131 5.418398 3.910320 6 7 0 5.206252 7.486935 0.927397 7 7 0 4.349426 6.049166 2.434148 8 7 0 4.957290 7.084204 3.061988 9 7 0 2.067191 7.504673 8.473891 10 7 0 -0.540585 9.411102 15.373821 11 6 0 4.522835 6.339674 1.157285 12 6 0 5.457088 7.928636 2.149180 13 6 0 4.960865 7.154029 4.513245 14 6 0 3.562653 6.916483 5.053996 15 6 0 2.450274 8.030525 4.955646 16 6 0 1.092423 7.559616 4.617340 17 6 0 0.153108 8.435553 4.211303 18 6 0 0.395676 9.854132 4.353582 19 6 0 1.685387 10.264653 4.333170 20 6 0 2.693464 9.394607 4.472764 21 6 0 3.119546 7.537870 6.307039 22 6 0 2.338265 6.871698 7.369262 23 6 0 1.066920 5.465434 8.879546 24 6 0 1.346009 6.720204 9.346119 25 6 0 0.942470 7.281831 10.650002 26 6 0 0.409300 6.470509 11.659561 27 6 0 0.024130 7.012983 12.874859 28 6 0 0.174529 8.386489 13.099248 29 6 0 0.712716 9.206913 12.101781 30 6 0 1.092275 8.653149 10.889203 31 6 0 -0.220866 8.953114 14.357197 32 1 0 4.143362 5.700700 0.373299 33 1 0 5.982894 8.833422 2.414359 34 1 0 0.856109 6.508072 4.713486 35 1 0 -0.443188 10.491874 4.627534 36 1 0 3.765446 8.310125 6.711935 37 1 0 0.508854 4.673445 9.356962 38 1 0 0.301159 5.402506 11.506937 39 1 0 -0.386389 6.377575 13.651141 40 1 0 0.829855 10.270145 12.277764 41 1 0 1.509420 9.282301 10.112213 42 1 0 5.360749 8.120050 4.807261 43 1 0 5.603800 6.363908 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228460 0.000000 3 F 5.950593 5.303855 0.000000 4 O 2.854385 4.920588 4.232123 0.000000 5 H 3.745878 5.078789 4.343250 0.978016 0.000000 6 N 7.611259 6.969502 4.047655 4.816625 4.108396 7 N 5.598049 5.956250 4.027222 2.744898 1.927711 8 N 5.648608 6.165729 2.987353 2.949670 2.510127 9 N 2.566248 5.587166 5.272662 4.211308 5.162829 10 N 9.354083 11.583813 12.167563 11.763934 12.726614 11 C 6.850018 6.455369 4.488444 4.014749 3.157103 12 C 6.914203 6.766011 3.022614 4.249018 3.759434 13 C 4.685925 6.135617 2.785957 2.416375 2.488791 14 C 3.358815 4.913292 2.985720 1.375207 1.905505 15 C 3.723406 3.689830 2.415124 2.490184 2.933923 16 C 3.612253 2.338420 3.611566 2.802335 3.143170 17 C 4.722995 1.343215 4.000010 4.126664 4.357132 18 C 5.640467 2.402911 3.561379 5.045279 5.310729 19 C 5.841312 3.592407 2.339892 4.874625 5.120019 20 C 5.124034 4.060786 1.350448 3.804005 4.058708 21 C 2.868269 4.871793 3.226407 2.398683 3.203569 22 C 1.742228 5.013250 4.640098 2.912945 3.868753 23 C 1.714195 6.004393 7.031338 4.523095 5.440826 24 C 2.542474 6.113686 6.599135 4.952427 5.915335 25 C 3.988977 7.097606 7.631188 6.409295 7.373583 26 C 4.704853 8.064010 8.979236 7.375095 8.331317 27 C 6.080096 9.111185 10.010578 8.709548 9.670587 28 C 6.765939 9.304884 9.876312 9.180384 10.144119 29 C 6.299484 8.492255 8.674913 8.434115 9.383750 30 C 4.982984 7.359438 7.469343 7.048862 7.997743 31 C 8.196720 10.547200 11.126968 10.608470 11.571623 32 H 7.363216 6.708883 5.453305 4.593672 3.651291 33 H 7.417435 7.262126 2.767180 4.940258 4.603739 34 H 3.020712 2.591199 4.492902 2.425333 2.778138 35 H 6.284610 2.660848 4.490306 6.026047 6.335027 36 H 3.733011 5.617667 2.997759 3.325844 4.055210 37 H 2.445793 6.605343 8.070467 5.293636 6.157267 38 H 4.432117 8.173891 9.336197 7.230793 8.160579 39 H 6.776665 9.925290 11.032000 9.501240 10.452830 40 H 7.123162 8.895799 8.799696 9.049851 9.978338 41 H 4.920464 6.860554 6.531166 6.602167 7.519025 42 H 5.269989 6.508338 2.254662 3.352164 3.524781 43 H 4.697984 6.961980 3.828266 2.595743 2.698407 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173346 6.618579 6.149647 0.000000 10 N 15.666133 14.235517 13.682921 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805135 15.400707 12 C 1.323168 2.200120 1.340179 7.188401 14.596606 13 C 3.609618 2.432535 1.452941 4.917623 12.381940 14 C 4.478354 2.869644 2.437466 3.778631 11.382375 15 C 4.910977 3.726998 3.281249 3.577894 10.926555 16 C 5.526712 4.201887 4.193130 3.978213 11.036150 17 C 6.100670 5.144142 5.121253 4.764442 11.226519 18 C 6.362704 5.813271 5.490814 5.029002 11.068808 19 C 5.631297 5.336077 4.736720 4.990875 11.295108 20 C 4.745834 4.253250 3.528903 4.469126 11.370681 21 C 5.770397 4.327600 3.756791 2.409108 9.955506 22 C 7.078240 5.392279 5.045500 1.301669 8.877461 23 C 9.190060 7.256634 7.183271 2.307292 7.767108 24 C 9.293236 7.566119 7.257008 1.377055 6.865374 25 C 10.618425 8.979258 8.586956 2.459699 5.389593 26 C 11.799289 10.040437 9.745723 3.737191 4.831676 27 C 13.031534 11.342204 10.983333 4.876924 3.509229 28 C 13.201567 11.689191 11.194523 5.074810 2.595169 29 C 12.166225 10.800932 10.209807 4.230107 3.509801 30 C 10.840776 9.427498 8.869342 2.846610 4.832445 31 C 14.558943 13.095021 12.565345 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554788 16.146891 33 H 2.151106 3.228110 2.128626 7.335954 14.520232 34 H 5.849477 4.196336 4.458594 4.074381 11.136475 35 H 7.391674 6.893311 6.574824 5.479036 10.800936 36 H 6.017844 4.873647 4.030570 2.576297 9.735621 37 H 10.051808 8.035419 8.076327 3.350236 7.729768 38 H 11.846157 9.956010 9.789016 4.091130 5.632953 39 H 13.942811 12.180178 11.882104 5.839035 3.491947 40 H 12.479180 11.273900 10.588507 4.862951 3.493083 41 H 10.062343 8.801788 8.150160 2.480961 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171473 43 H 4.155960 2.792341 2.085204 5.149538 12.512089 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612657 1.517840 0.000000 15 C 4.645647 4.114312 2.695743 1.577387 0.000000 16 C 5.022745 5.027752 3.891039 2.589657 1.476471 17 C 5.728371 5.713275 4.984776 3.826578 2.448481 18 C 6.292946 5.846778 5.306316 4.376083 2.812364 19 C 5.791616 4.944949 4.520748 3.905632 2.442101 20 C 4.865348 3.896887 3.187935 2.689687 1.467322 21 C 5.470362 4.785874 2.599132 1.467167 1.586473 22 C 6.606365 6.171987 3.887747 2.619463 2.679733 23 C 8.505349 8.404687 6.089232 4.792604 4.887776 24 C 8.791703 8.375990 6.050790 4.834703 4.713025 25 C 10.189130 9.646974 7.336459 6.189840 5.937989 26 C 11.279898 10.865249 8.500223 7.333213 7.179256 27 C 12.569536 12.058011 9.711222 8.584658 8.344790 28 C 12.872750 12.166307 9.906938 8.852478 8.463095 29 C 11.938176 11.099428 8.935713 7.939740 7.447835 30 C 10.575024 9.796147 7.606983 6.570267 6.118735 31 C 14.267812 13.502755 11.269003 10.247557 9.817094 32 H 1.080241 3.137408 4.463141 4.870758 5.412258 33 H 3.151316 1.079551 2.875800 4.062008 4.425177 34 H 5.110753 5.455517 4.160093 2.758283 2.217626 35 H 7.344711 6.893887 6.352799 5.386283 3.812875 36 H 5.942260 4.881180 2.756778 2.175344 2.211879 37 H 9.280252 9.329170 7.031024 5.733448 5.866062 38 H 11.216779 10.978731 8.584429 7.387145 7.378658 39 H 13.423798 12.994118 10.615891 9.476088 9.294651 40 H 12.359278 11.379023 9.330765 8.420098 7.826562 41 H 9.895982 8.990349 6.913064 5.949656 5.389094 42 H 4.146585 2.666704 1.086070 2.177751 2.915630 43 H 3.904366 3.175883 1.092813 2.119590 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741349 4.074374 3.659005 2.644538 22 C 3.098133 4.146475 4.665070 4.599592 3.857581 23 C 4.748963 5.607954 6.339998 6.639619 6.124032 24 C 4.809394 5.543625 5.970768 6.148818 5.719936 25 C 6.040916 6.588704 6.823535 7.025064 6.759296 26 C 7.158610 7.707373 8.051486 8.348649 8.088128 27 C 8.344261 8.780522 8.990125 9.289434 9.131960 28 C 8.571407 8.888107 8.870713 9.091442 9.043095 29 C 7.672980 7.947817 7.781644 7.900393 7.884192 30 C 6.366481 6.747128 6.681463 6.777189 6.654642 31 C 9.926298 10.165968 10.063015 10.287617 10.314565 32 H 5.547583 6.175096 6.865770 6.523181 5.705503 33 H 5.512932 6.113404 6.001620 4.919230 3.920753 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477879 4.395210 4.393305 3.715555 2.709083 37 H 5.579835 6.384186 7.203203 7.608175 7.135635 38 H 7.262628 7.902378 8.425935 8.776075 8.434428 39 H 9.230042 9.676615 9.957041 10.306610 10.140542 40 H 8.130068 8.300091 7.946964 7.990528 8.072028 41 H 5.773661 6.113698 5.893152 5.864581 5.763502 42 H 4.309149 5.251117 5.278713 4.281632 2.975028 43 H 4.676246 5.872688 6.294017 5.558894 4.224387 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279655 5.973842 4.409631 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521990 4.950446 3.765429 2.422063 30 C 5.133216 4.137154 3.768407 2.486316 1.400062 31 C 8.829854 7.727398 6.620194 5.705426 4.229637 32 H 6.295448 7.319366 9.048540 9.453892 10.879169 33 H 5.003017 6.456218 8.792542 8.603238 9.779527 34 H 2.953479 3.063030 4.299720 4.663292 5.987352 35 H 4.923408 5.325338 6.754637 6.300140 6.963803 36 H 1.085130 2.130257 4.480273 3.914135 4.953277 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288245 4.840318 2.737432 2.738096 2.162747 39 H 8.220322 6.865122 5.070722 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035313 2.679169 2.147681 42 H 2.758851 4.154232 6.485943 6.219240 7.373021 43 H 3.082914 4.120037 6.095585 6.159886 7.451862 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454159 3.720390 32 H 11.912831 13.227969 13.598341 12.712991 11.340649 33 H 11.050886 12.175506 12.169787 11.034510 9.786400 34 H 6.960533 8.219194 8.620557 7.867096 6.541912 35 H 8.145399 8.963227 8.751237 7.671479 6.704256 36 H 6.255151 7.325412 7.327911 6.258899 4.971224 37 H 2.922553 4.252528 5.282345 5.303576 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613470 9.736080 9.783911 8.717540 7.449435 43 H 8.518506 9.747292 10.032387 9.151075 7.833128 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458542 4.166984 0.000000 34 H 10.006961 5.504099 6.080885 0.000000 35 H 9.853098 7.879740 6.995937 4.191210 0.000000 36 H 8.646048 6.865146 4.864163 3.963008 5.178547 37 H 6.621964 9.745312 9.770889 5.004829 7.558306 38 H 4.582936 11.781738 11.257365 6.905159 8.589639 39 H 2.675690 14.045565 13.147784 9.024550 9.917467 40 H 2.676309 13.174804 11.220728 8.448206 7.758596 41 H 4.595884 10.705697 8.914618 6.104868 5.946212 42 H 11.092777 5.195701 2.573314 4.785295 6.272443 43 H 11.397372 4.810911 3.530610 4.753899 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552207 0.000000 38 H 6.591477 2.279706 0.000000 39 H 8.314148 4.705899 2.453791 0.000000 40 H 6.590738 6.321169 4.956572 4.303199 0.000000 41 H 4.194838 4.776306 4.296273 4.955355 2.475330 42 H 2.491768 7.491312 8.824407 10.690184 8.997796 43 H 3.227702 6.971438 8.519138 10.597568 9.609820 41 42 43 41 H 0.000000 42 H 6.657783 0.000000 43 H 7.235668 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798377324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456895471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000023 -0.000010 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1772 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2251 2160. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001188 -0.000000191 -0.000000113 2 9 -0.000000222 -0.000001660 -0.000000064 3 9 -0.000001106 0.000001163 0.000000124 4 8 0.000001100 0.000000721 -0.000000191 5 1 0.000001283 0.000000791 -0.000000112 6 7 0.000000309 0.000001720 0.000000286 7 7 0.000000510 0.000001207 -0.000000201 8 7 0.000000287 0.000001799 0.000000116 9 7 0.000000076 -0.000000200 -0.000000112 10 7 -0.000000873 -0.000001981 0.000000097 11 6 0.000000651 0.000001911 -0.000000119 12 6 -0.000000246 0.000002354 -0.000000435 13 6 0.000000209 0.000001608 0.000000138 14 6 0.000000407 0.000000887 -0.000000090 15 6 -0.000000383 0.000000208 0.000000230 16 6 0.000000019 -0.000000524 0.000000039 17 6 -0.000000508 -0.000001032 0.000000047 18 6 -0.000001235 -0.000000751 0.000000067 19 6 -0.000001500 -0.000000395 0.000000147 20 6 -0.000001095 0.000000620 0.000000045 21 6 0.000000145 0.000000628 0.000000015 22 6 0.000000275 0.000000149 -0.000000112 23 6 0.000001335 -0.000000800 -0.000000026 24 6 0.000000322 -0.000000538 -0.000000036 25 6 0.000000131 -0.000000880 -0.000000043 26 6 0.000000573 -0.000001198 -0.000000043 27 6 0.000000429 -0.000001582 -0.000000048 28 6 -0.000000371 -0.000001420 0.000000042 29 6 -0.000000890 -0.000001107 0.000000040 30 6 -0.000000578 -0.000000800 0.000000080 31 6 -0.000000819 -0.000001666 0.000000176 32 1 0.000001035 0.000001450 -0.000000059 33 1 -0.000000687 0.000002361 0.000000075 34 1 0.000000590 -0.000000618 -0.000000055 35 1 -0.000001658 -0.000001326 0.000000139 36 1 -0.000000374 0.000000885 0.000000021 37 1 0.000001701 -0.000001082 -0.000000103 38 1 0.000001249 -0.000001286 -0.000000093 39 1 0.000000747 -0.000001787 -0.000000020 40 1 -0.000001467 -0.000001012 0.000000158 41 1 -0.000000968 -0.000000529 0.000000068 42 1 -0.000000289 0.000001915 -0.000000004 43 1 0.000000700 0.000001989 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000127 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 124 196 DE= -1.18D-11 DEPred=-3.55D-11 R= 3.34D-01 Trust test= 3.34D-01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00421 0.00704 0.00872 0.01117 0.01245 Eigenvalues --- 0.01306 0.01610 0.01644 0.01771 0.01831 Eigenvalues --- 0.01889 0.01958 0.02037 0.02082 0.02104 Eigenvalues --- 0.02138 0.02157 0.02168 0.02203 0.02213 Eigenvalues --- 0.02237 0.02248 0.02282 0.02366 0.02459 Eigenvalues --- 0.02532 0.02582 0.02622 0.02700 0.03002 Eigenvalues --- 0.03549 0.04213 0.05048 0.05440 0.05687 Eigenvalues --- 0.05948 0.06234 0.06752 0.07249 0.07939 Eigenvalues --- 0.08333 0.09091 0.09150 0.10341 0.12755 Eigenvalues --- 0.13362 0.14983 0.15768 0.15875 0.15972 Eigenvalues --- 0.16001 0.16007 0.16018 0.16059 0.16104 Eigenvalues --- 0.16791 0.17913 0.18375 0.20174 0.21304 Eigenvalues --- 0.21979 0.22544 0.22877 0.23112 0.23903 Eigenvalues --- 0.24271 0.24395 0.24599 0.24997 0.25016 Eigenvalues --- 0.25730 0.25887 0.26096 0.27325 0.28333 Eigenvalues --- 0.29361 0.30119 0.30929 0.31345 0.32456 Eigenvalues --- 0.33207 0.33556 0.34430 0.34841 0.35032 Eigenvalues --- 0.35092 0.35240 0.35326 0.35402 0.35426 Eigenvalues --- 0.35494 0.35548 0.35689 0.35794 0.35984 Eigenvalues --- 0.36045 0.36179 0.36829 0.40784 0.41942 Eigenvalues --- 0.42579 0.42726 0.43438 0.45866 0.46615 Eigenvalues --- 0.46751 0.47876 0.48483 0.48695 0.49978 Eigenvalues --- 0.50699 0.51418 0.52129 0.52576 0.54438 Eigenvalues --- 0.54918 0.56950 0.58181 0.59320 0.61388 Eigenvalues --- 0.64866 0.68007 1.28605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.57933335D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.20785676D-03 Quartic linear search produced a step of -0.38245. Iteration 1 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 -0.00000 0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 -0.00000 0.00000 2.77284 R25 2.99800 0.00000 -0.00000 0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58418 0.00000 -0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 -0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 -0.00000 0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 -0.00000 0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 -0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 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0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.100566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727197 5.241095 7.313608 2 9 0 -1.081364 8.017135 3.886884 3 9 0 3.942439 9.708332 4.066139 4 8 0 3.113867 5.632734 4.849608 5 1 0 3.282133 5.418398 3.910319 6 7 0 5.206265 7.486936 0.927406 7 7 0 4.349430 6.049168 2.434152 8 7 0 4.957294 7.084205 3.061995 9 7 0 2.067179 7.504675 8.473888 10 7 0 -0.540555 9.411098 15.373835 11 6 0 4.522845 6.339677 1.157289 12 6 0 5.457096 7.928636 2.149190 13 6 0 4.960862 7.154029 4.513252 14 6 0 3.562647 6.916484 5.053997 15 6 0 2.450268 8.030526 4.955641 16 6 0 1.092419 7.559615 4.617329 17 6 0 0.153107 8.435551 4.211285 18 6 0 0.395673 9.854130 4.353564 19 6 0 1.685383 10.264653 4.333159 20 6 0 2.693461 9.394607 4.472760 21 6 0 3.119535 7.537871 6.307037 22 6 0 2.338251 6.871700 7.369259 23 6 0 1.066910 5.465435 8.879545 24 6 0 1.345999 6.720205 9.346118 25 6 0 0.942465 7.281831 10.650003 26 6 0 0.409302 6.470508 11.659565 27 6 0 0.024141 7.012981 12.874866 28 6 0 0.174540 8.386487 13.099255 29 6 0 0.712719 9.206912 12.101784 30 6 0 1.092270 8.653150 10.889203 31 6 0 -0.220846 8.953111 14.357208 32 1 0 4.143374 5.700703 0.373302 33 1 0 5.982902 8.833422 2.414371 34 1 0 0.856106 6.508071 4.713474 35 1 0 -0.443194 10.491872 4.627510 36 1 0 3.765434 8.310127 6.711936 37 1 0 0.508846 4.673445 9.356963 38 1 0 0.301162 5.402505 11.506941 39 1 0 -0.386373 6.377572 13.651150 40 1 0 0.829858 10.270145 12.277768 41 1 0 1.509410 9.282303 10.112211 42 1 0 5.360746 8.120049 4.807270 43 1 0 5.603794 6.363906 4.908961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228465 0.000000 3 F 5.950593 5.303855 0.000000 4 O 2.854388 4.920586 4.232123 0.000000 5 H 3.745883 5.078788 4.343250 0.978016 0.000000 6 N 7.611261 6.969498 4.047654 4.816624 4.108395 7 N 5.598052 5.956244 4.027221 2.744898 1.927710 8 N 5.648610 6.165727 2.987353 2.949670 2.510126 9 N 2.566248 5.587177 5.272662 4.211309 5.162831 10 N 9.354083 11.583853 12.167562 11.763936 12.726617 11 C 6.850021 6.455362 4.488443 4.014748 3.157102 12 C 6.914206 6.766008 3.022614 4.249018 3.759433 13 C 4.685926 6.135616 2.785958 2.416375 2.488790 14 C 3.358817 4.913291 2.985720 1.375207 1.905505 15 C 3.723407 3.689830 2.415124 2.490184 2.933924 16 C 3.612257 2.338420 3.611566 2.802334 3.143170 17 C 4.722999 1.343215 4.000010 4.126662 4.357131 18 C 5.640471 2.402911 3.561379 5.045278 5.310728 19 C 5.841314 3.592407 2.339892 4.874624 5.120018 20 C 5.124036 4.060786 1.350449 3.804004 4.058708 21 C 2.868269 4.871795 3.226407 2.398683 3.203570 22 C 1.742228 5.013255 4.640097 2.912947 3.868755 23 C 1.714196 6.004408 7.031339 4.523098 5.440830 24 C 2.542474 6.113703 6.599136 4.952429 5.915338 25 C 3.988977 7.097629 7.631188 6.409297 7.373586 26 C 4.704853 8.064039 8.979237 7.375097 8.331321 27 C 6.080096 9.111218 10.010578 8.709550 9.670590 28 C 6.765940 9.304918 9.876311 9.180385 10.144122 29 C 6.299484 8.492285 8.674913 8.434117 9.383753 30 C 4.982984 7.359462 7.469343 7.048864 7.997746 31 C 8.196720 10.547238 11.126967 10.608471 11.571626 32 H 7.363220 6.708875 5.453303 4.593672 3.651291 33 H 7.417436 7.262126 2.767181 4.940258 4.603738 34 H 3.020716 2.591199 4.492902 2.425331 2.778138 35 H 6.284614 2.660848 4.490306 6.026046 6.335026 36 H 3.733011 5.617670 2.997757 3.325844 4.055210 37 H 2.445793 6.605361 8.070469 5.293639 6.157272 38 H 4.432118 8.173918 9.336198 7.230795 8.160582 39 H 6.776665 9.925325 11.032000 9.501242 10.452834 40 H 7.123161 8.895828 8.799695 9.049852 9.978340 41 H 4.920464 6.860573 6.531165 6.602168 7.519026 42 H 5.269989 6.508340 2.254665 3.352163 3.524780 43 H 4.697982 6.961978 3.828268 2.595742 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173345 6.618579 6.149646 0.000000 10 N 15.666131 14.235516 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805135 15.400708 12 C 1.323167 2.200120 1.340179 7.188399 14.596600 13 C 3.609618 2.432535 1.452941 4.917621 12.381931 14 C 4.478354 2.869644 2.437466 3.778631 11.382373 15 C 4.910977 3.726997 3.281250 3.577896 10.926562 16 C 5.526711 4.201884 4.193129 3.978219 11.036169 17 C 6.100667 5.144138 5.121251 4.764451 11.226548 18 C 6.362701 5.813268 5.490813 5.029010 11.068837 19 C 5.631294 5.336074 4.736719 4.990880 11.295126 20 C 4.745833 4.253248 3.528903 4.469128 11.370689 21 C 5.770396 4.327600 3.756790 2.409107 9.955504 22 C 7.078241 5.392280 5.045500 1.301669 8.877460 23 C 9.190063 7.256637 7.183272 2.307292 7.767110 24 C 9.293237 7.566120 7.257007 1.377055 6.865374 25 C 10.618426 8.979259 8.586954 2.459699 5.389593 26 C 11.799289 10.040438 9.745721 3.737191 4.831676 27 C 13.031533 11.342204 10.983329 4.876923 3.509229 28 C 13.201567 11.689191 11.194519 5.074810 2.595169 29 C 12.166224 10.800932 10.209804 4.230107 3.509801 30 C 10.840776 9.427498 8.869340 2.846610 4.832445 31 C 14.558942 13.095021 12.565340 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554788 16.146895 33 H 2.151106 3.228110 2.128626 7.335953 14.520224 34 H 5.849476 4.196333 4.458593 4.074388 11.136495 35 H 7.391671 6.893307 6.574823 5.479046 10.800974 36 H 6.017842 4.873646 4.030569 2.576296 9.735614 37 H 10.051811 8.035422 8.076328 3.350236 7.729770 38 H 11.846158 9.956011 9.789014 4.091130 5.632954 39 H 13.942810 12.180178 11.882101 5.839034 3.491947 40 H 12.479179 11.273899 10.588504 4.862950 3.493082 41 H 10.062342 8.801788 8.150159 2.480961 5.648330 42 H 3.934214 3.308021 2.069235 4.966927 12.171461 43 H 4.155961 2.792341 2.085204 5.149534 12.512074 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612657 1.517839 0.000000 15 C 4.645645 4.114312 2.695744 1.577387 0.000000 16 C 5.022742 5.027751 3.891038 2.589657 1.476471 17 C 5.728367 5.713274 4.984776 3.826577 2.448482 18 C 6.292941 5.846776 5.306317 4.376082 2.812364 19 C 5.791612 4.944948 4.520749 3.905632 2.442100 20 C 4.865346 3.896886 3.187936 2.689687 1.467322 21 C 5.470361 4.785873 2.599132 1.467167 1.586473 22 C 6.606365 6.171987 3.887746 2.619464 2.679734 23 C 8.505352 8.404688 6.089231 4.792606 4.887780 24 C 8.791705 8.375990 6.050788 4.834704 4.713029 25 C 10.189131 9.646972 7.336455 6.189840 5.937994 26 C 11.279900 10.865247 8.500217 7.333213 7.179261 27 C 12.569538 12.058008 9.711215 8.584657 8.344796 28 C 12.872751 12.166304 9.906931 8.852477 8.463102 29 C 11.938177 11.099425 8.935707 7.939739 7.447840 30 C 10.575025 9.796145 7.606978 6.570267 6.118740 31 C 14.267813 13.502750 11.268995 10.247556 9.817100 32 H 1.080241 3.137408 4.463141 4.870757 5.412256 33 H 3.151316 1.079551 2.875800 4.062008 4.425178 34 H 5.110751 5.455517 4.160093 2.758283 2.217626 35 H 7.344705 6.893886 6.352800 5.386284 3.812875 36 H 5.942259 4.881178 2.756777 2.175344 2.211879 37 H 9.280256 9.329171 7.031022 5.733449 5.866067 38 H 11.216782 10.978729 8.584424 7.387145 7.378664 39 H 13.423800 12.994115 10.615884 9.476087 9.294658 40 H 12.359278 11.379019 9.330759 8.420097 7.826567 41 H 9.895982 8.990347 6.913061 5.949656 5.389097 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175884 1.092814 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741350 4.074376 3.659006 2.644538 22 C 3.098136 4.146479 4.665074 4.599594 3.857582 23 C 4.748971 5.607966 6.340009 6.639625 6.124036 24 C 4.809404 5.543638 5.970779 6.148825 5.719939 25 C 6.040928 6.588722 6.823551 7.025074 6.759301 26 C 7.158624 7.707393 8.051505 8.348661 8.088134 27 C 8.344277 8.780546 8.990148 9.289449 9.131966 28 C 8.571423 8.888132 8.870738 9.091457 9.043102 29 C 7.672994 7.947839 7.781666 7.900406 7.884198 30 C 6.366493 6.747146 6.681481 6.777200 6.654646 31 C 9.926316 10.165995 10.063042 10.287633 10.314573 32 H 5.547580 6.175090 6.865764 6.523176 5.705500 33 H 5.512933 6.113404 6.001620 4.919231 3.920755 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395213 4.393308 3.715556 2.709083 37 H 5.579845 6.384199 7.203215 7.608183 7.135640 38 H 7.262642 7.902398 8.425954 8.776086 8.434434 39 H 9.230059 9.676641 9.957066 10.306625 10.140549 40 H 8.130082 8.300113 7.946986 7.990541 8.072034 41 H 5.773670 6.113712 5.893166 5.864590 5.763506 42 H 4.309151 5.251119 5.278716 4.281635 2.975031 43 H 4.676245 5.872687 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295447 7.319366 9.048545 9.453895 10.879172 33 H 5.003016 6.456217 8.792542 8.603236 9.779523 34 H 2.953480 3.063034 4.299730 4.663303 5.987366 35 H 4.923410 5.325342 6.754649 6.300155 6.963824 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840318 2.737433 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953960 6.157770 5.889766 4.632822 3.404749 41 H 4.484963 3.744565 4.035313 2.679169 2.147681 42 H 2.758852 4.154231 6.485941 6.219237 7.373015 43 H 3.082913 4.120035 6.095581 6.159881 7.451855 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912835 13.227973 13.598344 12.712993 11.340651 33 H 11.050882 12.175500 12.169781 11.034505 9.786397 34 H 6.960548 8.219211 8.620575 7.867111 6.541924 35 H 8.145423 8.963257 8.751269 7.671508 6.704279 36 H 6.255147 7.325406 7.327905 6.258895 4.971221 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613463 9.736071 9.783902 8.717532 7.449430 43 H 8.518496 9.747280 10.032375 9.151065 7.833121 31 32 33 34 35 31 C 0.000000 32 H 15.005805 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006980 5.504095 6.080885 0.000000 35 H 9.853134 7.879733 6.995938 4.191210 0.000000 36 H 8.646042 6.865144 4.864161 3.963009 5.178551 37 H 6.621966 9.745318 9.770889 5.004841 7.558320 38 H 4.582937 11.781742 11.257362 6.905175 8.589662 39 H 2.675690 14.045570 13.147778 9.024569 9.917499 40 H 2.676309 13.174805 11.220723 8.448220 7.758625 41 H 4.595884 10.705698 8.914615 6.104877 5.946231 42 H 11.092767 5.195700 2.573313 4.785296 6.272446 43 H 11.397358 4.810912 3.530610 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279708 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590733 6.321170 4.956572 4.303199 0.000000 41 H 4.194835 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824400 10.690174 8.997788 43 H 3.227702 6.971433 8.519128 10.597554 9.609811 41 42 43 41 H 0.000000 42 H 6.657779 0.000000 43 H 7.235664 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258671 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8793142462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8451660701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000013 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3243 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3214 3079. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001273 -0.000000267 -0.000000150 2 9 -0.000000247 -0.000001645 0.000000069 3 9 -0.000001213 0.000001127 0.000000116 4 8 0.000001113 0.000000596 -0.000000128 5 1 0.000001168 0.000000777 -0.000000107 6 7 0.000000017 0.000002088 -0.000000105 7 7 0.000000915 0.000001544 -0.000000043 8 7 0.000000229 0.000001759 -0.000000104 9 7 0.000000135 -0.000000169 0.000000058 10 7 -0.000001087 -0.000001934 0.000000089 11 6 0.000000583 0.000001546 -0.000000034 12 6 -0.000000198 0.000002046 0.000000170 13 6 0.000000305 0.000001654 -0.000000103 14 6 0.000000408 0.000000923 -0.000000061 15 6 -0.000000255 0.000000259 0.000000067 16 6 0.000000015 -0.000000488 0.000000000 17 6 -0.000000491 -0.000000991 0.000000021 18 6 -0.000001287 -0.000000853 0.000000169 19 6 -0.000001472 -0.000000104 0.000000118 20 6 -0.000001027 0.000000397 0.000000006 21 6 0.000000051 0.000000530 -0.000000010 22 6 0.000000331 0.000000095 -0.000000050 23 6 0.000001279 -0.000000730 -0.000000087 24 6 0.000000420 -0.000000542 -0.000000084 25 6 0.000000210 -0.000000882 -0.000000009 26 6 0.000000639 -0.000001227 -0.000000061 27 6 0.000000337 -0.000001482 -0.000000011 28 6 -0.000000470 -0.000001429 0.000000049 29 6 -0.000000902 -0.000001083 0.000000103 30 6 -0.000000511 -0.000000823 0.000000088 31 6 -0.000000622 -0.000001755 0.000000066 32 1 0.000001027 0.000001443 -0.000000127 33 1 -0.000000724 0.000002380 0.000000037 34 1 0.000000590 -0.000000622 -0.000000025 35 1 -0.000001625 -0.000001347 0.000000203 36 1 -0.000000411 0.000000925 0.000000017 37 1 0.000001640 -0.000001053 -0.000000150 38 1 0.000001236 -0.000001281 -0.000000106 39 1 0.000000682 -0.000001774 -0.000000067 40 1 -0.000001485 -0.000001029 0.000000139 41 1 -0.000000927 -0.000000535 0.000000095 42 1 -0.000000349 0.000001904 0.000000032 43 1 0.000000704 0.000002052 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000067 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 124 197 DE= -9.55D-12 DEPred=-2.10D-11 R= 4.55D-01 Trust test= 4.55D-01 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00420 0.00705 0.00890 0.01147 0.01297 Eigenvalues --- 0.01316 0.01610 0.01639 0.01760 0.01831 Eigenvalues --- 0.01891 0.01958 0.02059 0.02082 0.02104 Eigenvalues --- 0.02139 0.02158 0.02168 0.02203 0.02213 Eigenvalues --- 0.02239 0.02257 0.02286 0.02404 0.02464 Eigenvalues --- 0.02532 0.02599 0.02643 0.02700 0.03002 Eigenvalues --- 0.03573 0.04713 0.05271 0.05440 0.05793 Eigenvalues --- 0.05933 0.06431 0.06758 0.07351 0.07952 Eigenvalues --- 0.08189 0.08795 0.09154 0.10307 0.12786 Eigenvalues --- 0.13367 0.14929 0.15750 0.15875 0.15971 Eigenvalues --- 0.16001 0.16006 0.16018 0.16056 0.16101 Eigenvalues --- 0.16740 0.17894 0.18430 0.20100 0.21369 Eigenvalues --- 0.21979 0.22544 0.22875 0.23124 0.23905 Eigenvalues --- 0.24265 0.24376 0.24599 0.24997 0.25022 Eigenvalues --- 0.25687 0.25881 0.26091 0.27305 0.28284 Eigenvalues --- 0.29311 0.30102 0.30943 0.31303 0.32456 Eigenvalues --- 0.33088 0.33463 0.34426 0.34844 0.35029 Eigenvalues --- 0.35090 0.35240 0.35323 0.35401 0.35426 Eigenvalues --- 0.35485 0.35549 0.35689 0.35794 0.35984 Eigenvalues --- 0.36031 0.36153 0.36754 0.40770 0.41883 Eigenvalues --- 0.42580 0.42730 0.43498 0.45867 0.46615 Eigenvalues --- 0.46751 0.47874 0.48482 0.48675 0.49978 Eigenvalues --- 0.50691 0.51369 0.52054 0.52575 0.54225 Eigenvalues --- 0.54908 0.56958 0.58082 0.58654 0.61348 Eigenvalues --- 0.64837 0.67729 1.28605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-7.03485253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.20270838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 -0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27722 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 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0.00000 1.28509 D78 -1.87337 0.00000 0.00000 0.00000 0.00000 -1.87336 D79 -2.66927 -0.00000 0.00000 0.00000 0.00000 -2.66927 D80 0.45546 0.00000 0.00000 0.00000 0.00000 0.45546 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 -0.00000 -0.00000 -2.95251 D86 0.18969 -0.00000 0.00000 -0.00000 -0.00000 0.18969 D87 0.19964 -0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94135 0.00000 0.00000 -0.00000 -0.00000 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.112977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727210 5.241092 7.313611 2 9 0 -1.081364 8.017138 3.886907 3 9 0 3.942442 9.708331 4.066138 4 8 0 3.113871 5.632732 4.849608 5 1 0 3.282131 5.418398 3.910318 6 7 0 5.206253 7.486938 0.927398 7 7 0 4.349423 6.049168 2.434147 8 7 0 4.957290 7.084205 3.061988 9 7 0 2.067190 7.504672 8.473890 10 7 0 -0.540586 9.411105 15.373820 11 6 0 4.522833 6.339678 1.157284 12 6 0 5.457089 7.928637 2.149182 13 6 0 4.960865 7.154028 4.513245 14 6 0 3.562653 6.916482 5.053996 15 6 0 2.450273 8.030525 4.955646 16 6 0 1.092423 7.559615 4.617340 17 6 0 0.153109 8.435552 4.211301 18 6 0 0.395677 9.854131 4.353581 19 6 0 1.685388 10.264653 4.333169 20 6 0 2.693465 9.394606 4.472764 21 6 0 3.119545 7.537868 6.307039 22 6 0 2.338263 6.871697 7.369262 23 6 0 1.066921 5.465432 8.879548 24 6 0 1.346009 6.720203 9.346120 25 6 0 0.942470 7.281830 10.650003 26 6 0 0.409300 6.470509 11.659562 27 6 0 0.024131 7.012984 12.874860 28 6 0 0.174529 8.386490 13.099248 29 6 0 0.712716 9.206913 12.101780 30 6 0 1.092275 8.653149 10.889202 31 6 0 -0.220866 8.953116 14.357197 32 1 0 4.143359 5.700705 0.373297 33 1 0 5.982897 8.833422 2.414362 34 1 0 0.856109 6.508072 4.713486 35 1 0 -0.443188 10.491874 4.627533 36 1 0 3.765446 8.310123 6.711936 37 1 0 0.508857 4.673442 9.356965 38 1 0 0.301159 5.402506 11.506939 39 1 0 -0.386389 6.377576 13.651142 40 1 0 0.829854 10.270146 12.277762 41 1 0 1.509420 9.282301 10.112212 42 1 0 5.360750 8.120048 4.807262 43 1 0 5.603799 6.363905 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228463 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854387 4.920588 4.232123 0.000000 5 H 3.745881 5.078788 4.343249 0.978016 0.000000 6 N 7.611260 6.969500 4.047653 4.816625 4.108395 7 N 5.598050 5.956246 4.027220 2.744898 1.927710 8 N 5.648609 6.165728 2.987352 2.949670 2.510126 9 N 2.566248 5.587167 5.272662 4.211309 5.162830 10 N 9.354083 11.583814 12.167561 11.763936 12.726615 11 C 6.850020 6.455365 4.488442 4.014748 3.157102 12 C 6.914205 6.766010 3.022613 4.249018 3.759434 13 C 4.685926 6.135616 2.785957 2.416375 2.488791 14 C 3.358816 4.913291 2.985720 1.375207 1.905505 15 C 3.723407 3.689830 2.415124 2.490184 2.933923 16 C 3.612255 2.338420 3.611566 2.802335 3.143170 17 C 4.722997 1.343215 4.000010 4.126663 4.357131 18 C 5.640469 2.402911 3.561379 5.045279 5.310728 19 C 5.841314 3.592407 2.339892 4.874625 5.120018 20 C 5.124036 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871794 3.226407 2.398683 3.203570 22 C 1.742228 5.013250 4.640097 2.912946 3.868754 23 C 1.714195 6.004397 7.031338 4.523097 5.440828 24 C 2.542474 6.113688 6.599135 4.952429 5.915337 25 C 3.988977 7.097608 7.631187 6.409297 7.373584 26 C 4.704853 8.064013 8.979236 7.375097 8.331319 27 C 6.080096 9.111187 10.010576 8.709550 9.670589 28 C 6.765939 9.304886 9.876310 9.180385 10.144121 29 C 6.299484 8.492256 8.674911 8.434116 9.383751 30 C 4.982984 7.359440 7.469341 7.048863 7.997744 31 C 8.196720 10.547202 11.126966 10.608471 11.571624 32 H 7.363218 6.708878 5.453302 4.593672 3.651291 33 H 7.417436 7.262128 2.767181 4.940258 4.603739 34 H 3.020713 2.591199 4.492902 2.425333 2.778138 35 H 6.284613 2.660848 4.490306 6.026047 6.335026 36 H 3.733011 5.617668 2.997758 3.325844 4.055210 37 H 2.445793 6.605349 8.070468 5.293638 6.157270 38 H 4.432118 8.173894 9.336197 7.230795 8.160582 39 H 6.776665 9.925292 11.031999 9.501243 10.452833 40 H 7.123161 8.895800 8.799694 9.049852 9.978339 41 H 4.920464 6.860555 6.531164 6.602167 7.519025 42 H 5.269989 6.508339 2.254663 3.352163 3.524780 43 H 4.697983 6.961980 3.828267 2.595742 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173345 6.618579 6.149647 0.000000 10 N 15.666131 14.235517 13.682920 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188400 14.596604 13 C 3.609618 2.432535 1.452941 4.917623 12.381940 14 C 4.478354 2.869643 2.437466 3.778631 11.382375 15 C 4.910976 3.726996 3.281249 3.577893 10.926554 16 C 5.526712 4.201885 4.193129 3.978213 11.036149 17 C 6.100668 5.144139 5.121252 4.764442 11.226519 18 C 6.362702 5.813268 5.490812 5.029003 11.068808 19 C 5.631294 5.336074 4.736718 4.990875 11.295108 20 C 4.745832 4.253247 3.528902 4.469125 11.370680 21 C 5.770397 4.327600 3.756790 2.409108 9.955506 22 C 7.078241 5.392280 5.045500 1.301669 8.877461 23 C 9.190062 7.256636 7.183272 2.307292 7.767109 24 C 9.293236 7.566119 7.257008 1.377055 6.865374 25 C 10.618425 8.979258 8.586956 2.459699 5.389593 26 C 11.799289 10.040438 9.745723 3.737191 4.831676 27 C 13.031534 11.342204 10.983333 4.876924 3.509229 28 C 13.201566 11.689191 11.194523 5.074810 2.595169 29 C 12.166223 10.800932 10.209806 4.230107 3.509801 30 C 10.840775 9.427497 8.869341 2.846610 4.832445 31 C 14.558942 13.095021 12.565344 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554787 16.146891 33 H 2.151106 3.228110 2.128626 7.335954 14.520231 34 H 5.849478 4.196335 4.458594 4.074380 11.136475 35 H 7.391672 6.893308 6.574823 5.479036 10.800937 36 H 6.017843 4.873646 4.030569 2.576297 9.735620 37 H 10.051810 8.035421 8.076328 3.350236 7.729768 38 H 11.846159 9.956012 9.789017 4.091130 5.632953 39 H 13.942811 12.180179 11.882105 5.839035 3.491947 40 H 12.479178 11.273898 10.588505 4.862950 3.493083 41 H 10.062341 8.801786 8.150159 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966929 12.171472 43 H 4.155960 2.792342 2.085204 5.149539 12.512089 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612657 1.517840 0.000000 15 C 4.645645 4.114312 2.695744 1.577387 0.000000 16 C 5.022743 5.027752 3.891039 2.589657 1.476471 17 C 5.728368 5.713274 4.984776 3.826578 2.448482 18 C 6.292941 5.846777 5.306316 4.376083 2.812364 19 C 5.791612 4.944947 4.520748 3.905632 2.442101 20 C 4.865345 3.896886 3.187935 2.689687 1.467322 21 C 5.470361 4.785874 2.599132 1.467167 1.586473 22 C 6.606365 6.171987 3.887747 2.619463 2.679733 23 C 8.505351 8.404688 6.089232 4.792605 4.887777 24 C 8.791703 8.375990 6.050791 4.834704 4.713025 25 C 10.189130 9.646974 7.336459 6.189841 5.937989 26 C 11.279899 10.865250 8.500223 7.333214 7.179256 27 C 12.569537 12.058011 9.711222 8.584659 8.344790 28 C 12.872750 12.166306 9.906937 8.852478 8.463095 29 C 11.938175 11.099427 8.935713 7.939740 7.447834 30 C 10.575023 9.796146 7.606982 6.570267 6.118734 31 C 14.267811 13.502754 11.269003 10.247557 9.817093 32 H 1.080241 3.137408 4.463141 4.870757 5.412256 33 H 3.151316 1.079551 2.875800 4.062008 4.425178 34 H 5.110753 5.455518 4.160093 2.758283 2.217626 35 H 7.344706 6.893886 6.352799 5.386283 3.812875 36 H 5.942259 4.881179 2.756777 2.175344 2.211879 37 H 9.280254 9.329171 7.031024 5.733449 5.866064 38 H 11.216781 10.978732 8.584430 7.387146 7.378659 39 H 13.423799 12.994118 10.615892 9.476089 9.294651 40 H 12.359276 11.379021 9.330764 8.420098 7.826561 41 H 9.895980 8.990347 6.913063 5.949656 5.389092 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904367 3.175883 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741350 4.074375 3.659006 2.644538 22 C 3.098133 4.146475 4.665071 4.599592 3.857581 23 C 4.748965 5.607958 6.340002 6.639621 6.124034 24 C 4.809395 5.543627 5.970769 6.148819 5.719936 25 C 6.040917 6.588705 6.823536 7.025065 6.759296 26 C 7.158611 7.707374 8.051487 8.348650 8.088128 27 C 8.344261 8.780523 8.990126 9.289435 9.131960 28 C 8.571407 8.888108 8.870714 9.091442 9.043094 29 C 7.672979 7.947818 7.781644 7.900393 7.884191 30 C 6.366481 6.747128 6.681463 6.777189 6.654641 31 C 9.926298 10.165969 10.063015 10.287616 10.314565 32 H 5.547581 6.175092 6.865765 6.523176 5.705499 33 H 5.512933 6.113405 6.001620 4.919231 3.920754 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395211 4.393306 3.715556 2.709084 37 H 5.579838 6.384190 7.203208 7.608178 7.135637 38 H 7.262630 7.902380 8.425938 8.776077 8.434429 39 H 9.230042 9.676617 9.957043 10.306611 10.140542 40 H 8.130067 8.300091 7.946964 7.990527 8.072027 41 H 5.773660 6.113698 5.893152 5.864581 5.763501 42 H 4.309150 5.251118 5.278714 4.281633 2.975029 43 H 4.676246 5.872688 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279655 5.973842 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829854 7.727398 6.620194 5.705426 4.229637 32 H 6.295447 7.319365 9.048542 9.453893 10.879169 33 H 5.003017 6.456218 8.792542 8.603238 9.779526 34 H 2.953478 3.063030 4.299722 4.663292 5.987352 35 H 4.923409 5.325338 6.754641 6.300142 6.963804 36 H 1.085130 2.130257 4.480273 3.914135 4.953277 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288245 4.840319 2.737432 2.738096 2.162747 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484962 3.744565 4.035313 2.679169 2.147681 42 H 2.758851 4.154232 6.485943 6.219240 7.373020 43 H 3.082914 4.120037 6.095585 6.159886 7.451863 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454159 3.720390 32 H 11.912832 13.227970 13.598340 12.712990 11.340648 33 H 11.050886 12.175505 12.169785 11.034508 9.786399 34 H 6.960533 8.219194 8.620557 7.867096 6.541911 35 H 8.145400 8.963229 8.751238 7.671480 6.704257 36 H 6.255150 7.325411 7.327910 6.258899 4.971224 37 H 2.922553 4.252529 5.282346 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613469 9.736079 9.783910 8.717539 7.449434 43 H 8.518506 9.747293 10.032387 9.151075 7.833128 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006961 5.504098 6.080887 0.000000 35 H 9.853099 7.879735 6.995938 4.191210 0.000000 36 H 8.646048 6.865145 4.864162 3.963008 5.178549 37 H 6.621965 9.745315 9.770889 5.004832 7.558311 38 H 4.582936 11.781740 11.257366 6.905161 8.589641 39 H 2.675690 14.045566 13.147783 9.024551 9.917469 40 H 2.676309 13.174801 11.220726 8.448205 7.758596 41 H 4.595884 10.705695 8.914616 6.104867 5.946213 42 H 11.092776 5.195700 2.573314 4.785295 6.272444 43 H 11.397372 4.810912 3.530609 4.753899 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591477 2.279706 0.000000 39 H 8.314148 4.705900 2.453791 0.000000 40 H 6.590737 6.321170 4.956572 4.303199 0.000000 41 H 4.194837 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491311 8.824407 10.690183 8.997795 43 H 3.227702 6.971437 8.519139 10.597568 9.609821 41 42 43 41 H 0.000000 42 H 6.657782 0.000000 43 H 7.235668 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798124717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456642855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000013 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001272 -0.000000222 -0.000000121 2 9 -0.000000241 -0.000001666 -0.000000024 3 9 -0.000001192 0.000001133 0.000000102 4 8 0.000001078 0.000000671 -0.000000130 5 1 0.000001231 0.000000768 -0.000000127 6 7 0.000000118 0.000001876 0.000000110 7 7 0.000000815 0.000001352 -0.000000129 8 7 0.000000257 0.000001804 0.000000047 9 7 -0.000000025 -0.000000136 -0.000000091 10 7 -0.000000889 -0.000001977 0.000000088 11 6 0.000000636 0.000001717 -0.000000142 12 6 -0.000000260 0.000002213 -0.000000109 13 6 0.000000240 0.000001649 0.000000024 14 6 0.000000374 0.000000875 -0.000000053 15 6 -0.000000318 0.000000252 0.000000044 16 6 0.000000025 -0.000000514 0.000000007 17 6 -0.000000508 -0.000000952 0.000000083 18 6 -0.000001287 -0.000000906 0.000000095 19 6 -0.000001514 -0.000000154 0.000000135 20 6 -0.000000981 0.000000483 0.000000152 21 6 0.000000095 0.000000603 0.000000018 22 6 0.000000423 0.000000065 -0.000000041 23 6 0.000001214 -0.000000731 -0.000000081 24 6 0.000000497 -0.000000584 -0.000000018 25 6 0.000000155 -0.000000890 -0.000000020 26 6 0.000000632 -0.000001203 -0.000000046 27 6 0.000000379 -0.000001558 -0.000000059 28 6 -0.000000381 -0.000001430 0.000000035 29 6 -0.000000887 -0.000001100 0.000000055 30 6 -0.000000606 -0.000000802 0.000000054 31 6 -0.000000834 -0.000001670 0.000000166 32 1 0.000001033 0.000001444 -0.000000100 33 1 -0.000000720 0.000002387 0.000000052 34 1 0.000000592 -0.000000615 -0.000000065 35 1 -0.000001640 -0.000001327 0.000000147 36 1 -0.000000398 0.000000912 0.000000030 37 1 0.000001660 -0.000001068 -0.000000131 38 1 0.000001255 -0.000001291 -0.000000096 39 1 0.000000735 -0.000001786 -0.000000025 40 1 -0.000001475 -0.000001013 0.000000153 41 1 -0.000000948 -0.000000530 0.000000080 42 1 -0.000000299 0.000001904 0.000000009 43 1 0.000000687 0.000002015 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000060 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 124 198 DE= 1.64D-11 DEPred=-6.11D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00420 0.00706 0.00888 0.01145 0.01297 Eigenvalues --- 0.01312 0.01611 0.01639 0.01765 0.01831 Eigenvalues --- 0.01891 0.01958 0.02057 0.02083 0.02104 Eigenvalues --- 0.02139 0.02158 0.02168 0.02203 0.02213 Eigenvalues --- 0.02239 0.02254 0.02286 0.02403 0.02461 Eigenvalues --- 0.02532 0.02596 0.02631 0.02699 0.03013 Eigenvalues --- 0.03561 0.04603 0.05161 0.05443 0.05704 Eigenvalues --- 0.05914 0.06303 0.06757 0.07304 0.07917 Eigenvalues --- 0.08283 0.08906 0.09150 0.10323 0.12779 Eigenvalues --- 0.13377 0.14950 0.15756 0.15875 0.15972 Eigenvalues --- 0.16001 0.16006 0.16018 0.16057 0.16102 Eigenvalues --- 0.16759 0.17904 0.18404 0.20154 0.21333 Eigenvalues --- 0.21979 0.22545 0.22875 0.23120 0.23904 Eigenvalues --- 0.24270 0.24389 0.24600 0.24997 0.25021 Eigenvalues --- 0.25714 0.25885 0.26096 0.27323 0.28329 Eigenvalues --- 0.29318 0.30090 0.30922 0.31308 0.32458 Eigenvalues --- 0.33130 0.33446 0.34425 0.34841 0.35030 Eigenvalues --- 0.35089 0.35240 0.35320 0.35401 0.35426 Eigenvalues --- 0.35486 0.35548 0.35689 0.35794 0.35984 Eigenvalues --- 0.36037 0.36153 0.36750 0.40777 0.41829 Eigenvalues --- 0.42582 0.42724 0.43457 0.45866 0.46616 Eigenvalues --- 0.46750 0.47873 0.48479 0.48680 0.49979 Eigenvalues --- 0.50688 0.51380 0.52081 0.52576 0.54279 Eigenvalues --- 0.54913 0.56955 0.58124 0.58798 0.61359 Eigenvalues --- 0.64826 0.67806 1.28598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.63113977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.20352001D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.541714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727195 5.241094 7.313609 2 9 0 -1.081361 8.017133 3.886878 3 9 0 3.942442 9.708331 4.066142 4 8 0 3.113867 5.632732 4.849608 5 1 0 3.282133 5.418398 3.910319 6 7 0 5.206262 7.486941 0.927407 7 7 0 4.349428 6.049170 2.434151 8 7 0 4.957293 7.084206 3.061995 9 7 0 2.067177 7.504674 8.473888 10 7 0 -0.540553 9.411101 15.373835 11 6 0 4.522841 6.339682 1.157289 12 6 0 5.457094 7.928639 2.149192 13 6 0 4.960863 7.154028 4.513253 14 6 0 3.562648 6.916483 5.053998 15 6 0 2.450269 8.030525 4.955642 16 6 0 1.092421 7.559613 4.617328 17 6 0 0.153109 8.435550 4.211282 18 6 0 0.395675 9.854129 4.353561 19 6 0 1.685385 10.264651 4.333158 20 6 0 2.693462 9.394606 4.472761 21 6 0 3.119535 7.537869 6.307038 22 6 0 2.338250 6.871699 7.369259 23 6 0 1.066909 5.465434 8.879546 24 6 0 1.345997 6.720204 9.346118 25 6 0 0.942464 7.281831 10.650003 26 6 0 0.409301 6.470509 11.659566 27 6 0 0.024141 7.012982 12.874867 28 6 0 0.174541 8.386488 13.099255 29 6 0 0.712719 9.206913 12.101783 30 6 0 1.092270 8.653150 10.889203 31 6 0 -0.220844 8.953113 14.357208 32 1 0 4.143370 5.700709 0.373301 33 1 0 5.982901 8.833424 2.414374 34 1 0 0.856107 6.508070 4.713473 35 1 0 -0.443192 10.491871 4.627506 36 1 0 3.765434 8.310125 6.711937 37 1 0 0.508847 4.673443 9.356965 38 1 0 0.301161 5.402506 11.506943 39 1 0 -0.386371 6.377573 13.651152 40 1 0 0.829858 10.270145 12.277766 41 1 0 1.509409 9.282302 10.112210 42 1 0 5.360747 8.120047 4.807272 43 1 0 5.603795 6.363904 4.908960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950593 5.303855 0.000000 4 O 2.854389 4.920585 4.232122 0.000000 5 H 3.745884 5.078785 4.343249 0.978016 0.000000 6 N 7.611262 6.969489 4.047651 4.816624 4.108395 7 N 5.598053 5.956237 4.027218 2.744897 1.927709 8 N 5.648611 6.165722 2.987351 2.949670 2.510126 9 N 2.566248 5.587179 5.272660 4.211310 5.162831 10 N 9.354084 11.583859 12.167559 11.763936 12.726617 11 C 6.850022 6.455353 4.488439 4.014748 3.157102 12 C 6.914206 6.766002 3.022610 4.249017 3.759433 13 C 4.685927 6.135614 2.785956 2.416375 2.488789 14 C 3.358817 4.913290 2.985719 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933923 16 C 3.612257 2.338420 3.611566 2.802333 3.143168 17 C 4.723000 1.343215 4.000010 4.126662 4.357130 18 C 5.640471 2.402911 3.561379 5.045277 5.310727 19 C 5.841315 3.592407 2.339892 4.874624 5.120017 20 C 5.124036 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871796 3.226405 2.398683 3.203570 22 C 1.742228 5.013256 4.640096 2.912948 3.868755 23 C 1.714196 6.004413 7.031338 4.523099 5.440831 24 C 2.542474 6.113706 6.599134 4.952430 5.915339 25 C 3.988977 7.097633 7.631186 6.409298 7.373587 26 C 4.704854 8.064044 8.979235 7.375098 8.331322 27 C 6.080097 9.111224 10.010575 8.709551 9.670591 28 C 6.765940 9.304923 9.876308 9.180386 10.144123 29 C 6.299484 8.492289 8.674909 8.434117 9.383753 30 C 4.982984 7.359466 7.469340 7.048864 7.997746 31 C 8.196720 10.547244 11.126964 10.608472 11.571626 32 H 7.363220 6.708864 5.453300 4.593672 3.651291 33 H 7.417437 7.262121 2.767178 4.940258 4.603738 34 H 3.020716 2.591199 4.492902 2.425331 2.778137 35 H 6.284615 2.660849 4.490306 6.026046 6.335025 36 H 3.733011 5.617670 2.997756 3.325844 4.055210 37 H 2.445793 6.605367 8.070469 5.293641 6.157274 38 H 4.432119 8.173924 9.336197 7.230797 8.160584 39 H 6.776666 9.925332 11.031998 9.501244 10.452835 40 H 7.123161 8.895832 8.799692 9.049852 9.978340 41 H 4.920463 6.860575 6.531162 6.602168 7.519026 42 H 5.269990 6.508339 2.254664 3.352163 3.524780 43 H 4.697985 6.961977 3.828267 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173344 6.618578 6.149646 0.000000 10 N 15.666127 14.235515 13.682914 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805133 15.400705 12 C 1.323167 2.200120 1.340179 7.188398 14.596597 13 C 3.609618 2.432535 1.452941 4.917621 12.381930 14 C 4.478353 2.869643 2.437466 3.778631 11.382373 15 C 4.910974 3.726994 3.281247 3.577895 10.926561 16 C 5.526707 4.201880 4.193126 3.978219 11.036170 17 C 6.100660 5.144132 5.121247 4.764452 11.226551 18 C 6.362693 5.813261 5.490808 5.029011 11.068840 19 C 5.631287 5.336069 4.736714 4.990880 11.295127 20 C 4.745828 4.253244 3.528900 4.469127 11.370688 21 C 5.770395 4.327599 3.756789 2.409107 9.955503 22 C 7.078240 5.392280 5.045499 1.301669 8.877460 23 C 9.190063 7.256638 7.183273 2.307292 7.767110 24 C 9.293236 7.566120 7.257007 1.377055 6.865374 25 C 10.618424 8.979258 8.586954 2.459699 5.389593 26 C 11.799288 10.040438 9.745721 3.737191 4.831676 27 C 13.031532 11.342204 10.983329 4.876923 3.509229 28 C 13.201564 11.689190 11.194518 5.074809 2.595169 29 C 12.166220 10.800930 10.209802 4.230106 3.509801 30 C 10.840773 9.427496 8.869338 2.846610 4.832445 31 C 14.558938 13.095020 12.565339 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554787 16.146893 33 H 2.151106 3.228110 2.128626 7.335951 14.520220 34 H 5.849473 4.196330 4.458591 4.074387 11.136497 35 H 7.391662 6.893301 6.574818 5.479047 10.800978 36 H 6.017840 4.873645 4.030568 2.576296 9.735612 37 H 10.051812 8.035423 8.076329 3.350236 7.729771 38 H 11.846158 9.956012 9.789015 4.091130 5.632954 39 H 13.942809 12.180178 11.882101 5.839034 3.491947 40 H 12.479174 11.273897 10.588501 4.862949 3.493082 41 H 10.062338 8.801785 8.150156 2.480960 5.648330 42 H 3.934214 3.308021 2.069235 4.966927 12.171459 43 H 4.155960 2.792341 2.085205 5.149537 12.512075 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612656 1.517839 0.000000 15 C 4.645642 4.114309 2.695744 1.577387 0.000000 16 C 5.022736 5.027748 3.891038 2.589657 1.476471 17 C 5.728358 5.713268 4.984775 3.826577 2.448481 18 C 6.292932 5.846770 5.306316 4.376082 2.812364 19 C 5.791605 4.944941 4.520748 3.905632 2.442101 20 C 4.865340 3.896882 3.187935 2.689687 1.467322 21 C 5.470359 4.785872 2.599132 1.467167 1.586473 22 C 6.606364 6.171986 3.887747 2.619464 2.679734 23 C 8.505353 8.404688 6.089231 4.792606 4.887781 24 C 8.791704 8.375989 6.050789 4.834704 4.713029 25 C 10.189130 9.646971 7.336455 6.189840 5.937994 26 C 11.279900 10.865246 8.500218 7.333213 7.179261 27 C 12.569537 12.058006 9.711216 8.584657 8.344796 28 C 12.872749 12.166301 9.906930 8.852477 8.463101 29 C 11.938174 11.099421 8.935707 7.939738 7.447839 30 C 10.575022 9.796142 7.606978 6.570266 6.118739 31 C 14.267810 13.502747 11.268994 10.247555 9.817100 32 H 1.080241 3.137408 4.463141 4.870756 5.412253 33 H 3.151316 1.079551 2.875801 4.062007 4.425176 34 H 5.110747 5.455514 4.160092 2.758282 2.217626 35 H 7.344696 6.893879 6.352799 5.386284 3.812875 36 H 5.942257 4.881177 2.756777 2.175344 2.211878 37 H 9.280257 9.329171 7.031023 5.733450 5.866068 38 H 11.216782 10.978729 8.584425 7.387146 7.378664 39 H 13.423800 12.994113 10.615884 9.476088 9.294658 40 H 12.359274 11.379015 9.330758 8.420096 7.826566 41 H 9.895978 8.990343 6.913060 5.949655 5.389096 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175884 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074376 3.659006 2.644538 22 C 3.098136 4.146479 4.665074 4.599594 3.857582 23 C 4.748973 5.607969 6.340011 6.639627 6.124037 24 C 4.809404 5.543640 5.970781 6.148826 5.719939 25 C 6.040929 6.588724 6.823553 7.025076 6.759300 26 C 7.158626 7.707397 8.051508 8.348662 8.088134 27 C 8.344279 8.780549 8.990151 9.289450 9.131966 28 C 8.571424 8.888135 8.870740 9.091458 9.043101 29 C 7.672995 7.947841 7.781668 7.900407 7.884197 30 C 6.366493 6.747148 6.681482 6.777201 6.654645 31 C 9.926317 10.165999 10.063045 10.287634 10.314572 32 H 5.547574 6.175081 6.865754 6.523168 5.705495 33 H 5.512930 6.113400 6.001615 4.919226 3.920751 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395213 4.393309 3.715557 2.709083 37 H 5.579847 6.384203 7.203219 7.608185 7.135641 38 H 7.262644 7.902401 8.425957 8.776088 8.434435 39 H 9.230061 9.676645 9.957069 10.306627 10.140549 40 H 8.130082 8.300115 7.946988 7.990542 8.072032 41 H 5.773670 6.113713 5.893168 5.864590 5.763504 42 H 4.309150 5.251118 5.278716 4.281635 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486315 1.400062 31 C 8.829851 7.727397 6.620195 5.705426 4.229637 32 H 6.295445 7.319365 9.048545 9.453894 10.879171 33 H 5.003015 6.456217 8.792542 8.603235 9.779522 34 H 2.953480 3.063033 4.299732 4.663303 5.987366 35 H 4.923411 5.325343 6.754652 6.300157 6.963826 36 H 1.085130 2.130257 4.480272 3.914133 4.953274 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737434 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485941 6.219237 7.373015 43 H 3.082915 4.120038 6.095583 6.159884 7.451857 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912835 13.227973 13.598342 12.712990 11.340648 33 H 11.050881 12.175498 12.169778 11.034501 9.786394 34 H 6.960550 8.219213 8.620576 7.867111 6.541925 35 H 8.145426 8.963260 8.751272 7.671510 6.704281 36 H 6.255146 7.325405 7.327904 6.258893 4.971220 37 H 2.922555 4.252531 5.282348 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613462 9.736070 9.783900 8.717530 7.449428 43 H 8.518498 9.747283 10.032376 9.151067 7.833122 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006981 5.504091 6.080884 0.000000 35 H 9.853137 7.879723 6.995932 4.191210 0.000000 36 H 8.646040 6.865143 4.864160 3.963009 5.178552 37 H 6.621967 9.745319 9.770889 5.004844 7.558324 38 H 4.582937 11.781743 11.257361 6.905177 8.589665 39 H 2.675690 14.045570 13.147776 9.024571 9.917503 40 H 2.676309 13.174801 11.220718 8.448220 7.758628 41 H 4.595884 10.705695 8.914612 6.104877 5.946233 42 H 11.092765 5.195700 2.573314 4.785295 6.272446 43 H 11.397359 4.810912 3.530611 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591473 2.279708 0.000000 39 H 8.314142 4.705903 2.453791 0.000000 40 H 6.590731 6.321171 4.956572 4.303199 0.000000 41 H 4.194834 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491309 8.824400 10.690173 8.997786 43 H 3.227704 6.971434 8.519131 10.597556 9.609812 41 42 43 41 H 0.000000 42 H 6.657778 0.000000 43 H 7.235665 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258672 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8794949044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8453467206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000014 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2423 2007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2423 2007. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001388 -0.000000321 -0.000000112 2 9 -0.000000259 -0.000001655 0.000000101 3 9 -0.000001217 0.000001167 0.000000110 4 8 0.000001096 0.000000600 -0.000000048 5 1 0.000001159 0.000000814 -0.000000116 6 7 -0.000000104 0.000002194 -0.000000178 7 7 0.000000893 0.000001574 -0.000000048 8 7 0.000000253 0.000001732 -0.000000151 9 7 0.000000114 -0.000000121 0.000000068 10 7 -0.000001100 -0.000001919 0.000000132 11 6 0.000000737 0.000001505 0.000000011 12 6 -0.000000119 0.000001921 0.000000146 13 6 0.000000241 0.000001730 -0.000000103 14 6 0.000000339 0.000000834 0.000000005 15 6 -0.000000182 0.000000282 -0.000000046 16 6 -0.000000015 -0.000000437 -0.000000005 17 6 -0.000000490 -0.000001020 0.000000023 18 6 -0.000001264 -0.000000824 0.000000170 19 6 -0.000001499 -0.000000089 0.000000147 20 6 -0.000001053 0.000000353 0.000000038 21 6 -0.000000031 0.000000565 -0.000000048 22 6 0.000000384 0.000000056 -0.000000025 23 6 0.000001165 -0.000000681 -0.000000145 24 6 0.000000527 -0.000000603 -0.000000055 25 6 0.000000231 -0.000000873 0.000000004 26 6 0.000000680 -0.000001251 -0.000000054 27 6 0.000000311 -0.000001415 0.000000025 28 6 -0.000000469 -0.000001442 0.000000086 29 6 -0.000000890 -0.000001081 0.000000161 30 6 -0.000000563 -0.000000808 0.000000062 31 6 -0.000000603 -0.000001806 -0.000000061 32 1 0.000001021 0.000001457 -0.000000115 33 1 -0.000000713 0.000002364 0.000000044 34 1 0.000000599 -0.000000623 -0.000000038 35 1 -0.000001630 -0.000001351 0.000000176 36 1 -0.000000411 0.000000898 0.000000041 37 1 0.000001617 -0.000001039 -0.000000162 38 1 0.000001229 -0.000001279 -0.000000120 39 1 0.000000679 -0.000001769 -0.000000084 40 1 -0.000001488 -0.000001044 0.000000131 41 1 -0.000000918 -0.000000537 0.000000099 42 1 -0.000000319 0.000001891 0.000000025 43 1 0.000000673 0.000002051 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000070 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 124 199 DE= 5.91D-12 DEPred=-6.54D-12 R=-9.04D-01 Trust test=-9.04D-01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00420 0.00706 0.00889 0.01148 0.01298 Eigenvalues --- 0.01322 0.01611 0.01639 0.01762 0.01831 Eigenvalues --- 0.01892 0.01958 0.02060 0.02083 0.02104 Eigenvalues --- 0.02139 0.02158 0.02168 0.02203 0.02213 Eigenvalues --- 0.02240 0.02258 0.02288 0.02408 0.02465 Eigenvalues --- 0.02533 0.02600 0.02645 0.02700 0.03005 Eigenvalues --- 0.03573 0.04767 0.05271 0.05447 0.05799 Eigenvalues --- 0.05925 0.06450 0.06766 0.07322 0.07912 Eigenvalues --- 0.08223 0.08839 0.09156 0.10316 0.12793 Eigenvalues --- 0.13367 0.14934 0.15751 0.15875 0.15971 Eigenvalues --- 0.16001 0.16006 0.16018 0.16057 0.16102 Eigenvalues --- 0.16746 0.17898 0.18428 0.20126 0.21373 Eigenvalues --- 0.21979 0.22545 0.22875 0.23130 0.23906 Eigenvalues --- 0.24266 0.24379 0.24600 0.24998 0.25022 Eigenvalues --- 0.25696 0.25883 0.26094 0.27307 0.28305 Eigenvalues --- 0.29307 0.30096 0.30944 0.31298 0.32455 Eigenvalues --- 0.33091 0.33456 0.34425 0.34845 0.35029 Eigenvalues --- 0.35090 0.35240 0.35322 0.35400 0.35426 Eigenvalues --- 0.35484 0.35549 0.35690 0.35794 0.35983 Eigenvalues --- 0.36029 0.36149 0.36746 0.40766 0.41878 Eigenvalues --- 0.42580 0.42737 0.43500 0.45868 0.46615 Eigenvalues --- 0.46746 0.47873 0.48480 0.48673 0.49978 Eigenvalues --- 0.50686 0.51366 0.52055 0.52577 0.54217 Eigenvalues --- 0.54909 0.56959 0.58073 0.58624 0.61347 Eigenvalues --- 0.64828 0.67717 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-8.71257160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.20351520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 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0.00000 0.00000 0.00000 1.28509 D78 -1.87337 0.00000 0.00000 0.00001 0.00001 -1.87336 D79 -2.66927 -0.00000 0.00000 0.00000 0.00000 -2.66927 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 -0.00000 -0.00000 -2.95251 D86 0.18969 -0.00000 0.00000 -0.00000 -0.00000 0.18969 D87 0.19964 -0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94135 0.00000 0.00000 0.00000 0.00000 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.129752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727212 5.241091 7.313612 2 9 0 -1.081364 8.017138 3.886909 3 9 0 3.942443 9.708331 4.066140 4 8 0 3.113871 5.632731 4.849608 5 1 0 3.282130 5.418398 3.910318 6 7 0 5.206251 7.486939 0.927398 7 7 0 4.349422 6.049169 2.434146 8 7 0 4.957289 7.084205 3.061987 9 7 0 2.067191 7.504672 8.473890 10 7 0 -0.540589 9.411106 15.373818 11 6 0 4.522831 6.339679 1.157283 12 6 0 5.457088 7.928637 2.149181 13 6 0 4.960865 7.154027 4.513245 14 6 0 3.562653 6.916482 5.053996 15 6 0 2.450274 8.030525 4.955647 16 6 0 1.092423 7.559615 4.617341 17 6 0 0.153109 8.435553 4.211303 18 6 0 0.395678 9.854132 4.353583 19 6 0 1.685389 10.264653 4.333171 20 6 0 2.693466 9.394606 4.472765 21 6 0 3.119546 7.537867 6.307039 22 6 0 2.338265 6.871696 7.369262 23 6 0 1.066923 5.465431 8.879548 24 6 0 1.346009 6.720202 9.346120 25 6 0 0.942470 7.281830 10.650003 26 6 0 0.409301 6.470509 11.659563 27 6 0 0.024131 7.012984 12.874860 28 6 0 0.174528 8.386490 13.099247 29 6 0 0.712714 9.206914 12.101778 30 6 0 1.092274 8.653149 10.889201 31 6 0 -0.220868 8.953117 14.357195 32 1 0 4.143357 5.700707 0.373296 33 1 0 5.982896 8.833422 2.414361 34 1 0 0.856109 6.508072 4.713487 35 1 0 -0.443186 10.491874 4.627534 36 1 0 3.765447 8.310122 6.711936 37 1 0 0.508859 4.673441 9.356966 38 1 0 0.301161 5.402506 11.506940 39 1 0 -0.386388 6.377576 13.651142 40 1 0 0.829852 10.270147 12.277760 41 1 0 1.509418 9.282301 10.112210 42 1 0 5.360750 8.120047 4.807262 43 1 0 5.603799 6.363904 4.908949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228464 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854387 4.920587 4.232123 0.000000 5 H 3.745881 5.078787 4.343250 0.978016 0.000000 6 N 7.611260 6.969499 4.047653 4.816625 4.108396 7 N 5.598050 5.956246 4.027220 2.744898 1.927710 8 N 5.648609 6.165727 2.987352 2.949670 2.510126 9 N 2.566248 5.587165 5.272661 4.211309 5.162830 10 N 9.354083 11.583810 12.167559 11.763936 12.726615 11 C 6.850020 6.455364 4.488442 4.014749 3.157103 12 C 6.914205 6.766009 3.022613 4.249018 3.759434 13 C 4.685925 6.135616 2.785957 2.416375 2.488791 14 C 3.358816 4.913291 2.985720 1.375207 1.905505 15 C 3.723407 3.689830 2.415124 2.490184 2.933923 16 C 3.612256 2.338420 3.611566 2.802335 3.143169 17 C 4.722998 1.343215 4.000010 4.126663 4.357131 18 C 5.640470 2.402911 3.561379 5.045278 5.310727 19 C 5.841315 3.592407 2.339892 4.874625 5.120017 20 C 5.124036 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871794 3.226407 2.398683 3.203569 22 C 1.742228 5.013250 4.640097 2.912946 3.868754 23 C 1.714196 6.004398 7.031338 4.523097 5.440828 24 C 2.542474 6.113687 6.599134 4.952429 5.915336 25 C 3.988977 7.097606 7.631186 6.409297 7.373584 26 C 4.704853 8.064012 8.979234 7.375097 8.331319 27 C 6.080096 9.111186 10.010575 8.709550 9.670589 28 C 6.765939 9.304883 9.876308 9.180385 10.144121 29 C 6.299484 8.492253 8.674909 8.434116 9.383751 30 C 4.982984 7.359437 7.469340 7.048863 7.997744 31 C 8.196720 10.547199 11.126964 10.608471 11.571624 32 H 7.363218 6.708877 5.453303 4.593672 3.651291 33 H 7.417436 7.262127 2.767180 4.940258 4.603739 34 H 3.020714 2.591199 4.492902 2.425332 2.778138 35 H 6.284614 2.660848 4.490306 6.026047 6.335025 36 H 3.733011 5.617668 2.997758 3.325844 4.055210 37 H 2.445793 6.605350 8.070468 5.293638 6.157270 38 H 4.432118 8.173894 9.336196 7.230796 8.160582 39 H 6.776665 9.925291 11.031998 9.501243 10.452833 40 H 7.123161 8.895796 8.799692 9.049852 9.978338 41 H 4.920464 6.860551 6.531162 6.602167 7.519024 42 H 5.269989 6.508339 2.254663 3.352163 3.524780 43 H 4.697983 6.961979 3.828267 2.595743 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173345 6.618579 6.149647 0.000000 10 N 15.666130 14.235517 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188400 14.596604 13 C 3.609618 2.432535 1.452941 4.917623 12.381940 14 C 4.478354 2.869643 2.437466 3.778631 11.382375 15 C 4.910976 3.726996 3.281249 3.577892 10.926553 16 C 5.526712 4.201884 4.193129 3.978211 11.036147 17 C 6.100667 5.144138 5.121251 4.764441 11.226516 18 C 6.362701 5.813267 5.490812 5.029001 11.068805 19 C 5.631293 5.336073 4.736718 4.990874 11.295105 20 C 4.745831 4.253247 3.528901 4.469124 11.370678 21 C 5.770396 4.327600 3.756790 2.409107 9.955505 22 C 7.078240 5.392280 5.045500 1.301669 8.877461 23 C 9.190062 7.256636 7.183272 2.307292 7.767109 24 C 9.293236 7.566119 7.257008 1.377055 6.865374 25 C 10.618425 8.979258 8.586956 2.459699 5.389593 26 C 11.799289 10.040438 9.745723 3.737191 4.831676 27 C 13.031533 11.342204 10.983333 4.876924 3.509229 28 C 13.201566 11.689191 11.194523 5.074810 2.595169 29 C 12.166223 10.800931 10.209806 4.230107 3.509801 30 C 10.840774 9.427496 8.869341 2.846610 4.832445 31 C 14.558941 13.095021 12.565344 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554787 16.146890 33 H 2.151106 3.228110 2.128626 7.335954 14.520230 34 H 5.849478 4.196334 4.458594 4.074379 11.136473 35 H 7.391671 6.893307 6.574822 5.479035 10.800933 36 H 6.017843 4.873646 4.030569 2.576298 9.735621 37 H 10.051810 8.035421 8.076328 3.350236 7.729768 38 H 11.846159 9.956012 9.789018 4.091130 5.632953 39 H 13.942811 12.180179 11.882105 5.839035 3.491947 40 H 12.479177 11.273898 10.588505 4.862950 3.493083 41 H 10.062340 8.801786 8.150159 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966929 12.171472 43 H 4.155960 2.792342 2.085204 5.149540 12.512091 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612657 1.517840 0.000000 15 C 4.645645 4.114311 2.695744 1.577387 0.000000 16 C 5.022742 5.027752 3.891038 2.589657 1.476471 17 C 5.728367 5.713274 4.984776 3.826578 2.448482 18 C 6.292941 5.846776 5.306316 4.376083 2.812364 19 C 5.791611 4.944947 4.520748 3.905632 2.442101 20 C 4.865344 3.896885 3.187935 2.689687 1.467322 21 C 5.470361 4.785873 2.599132 1.467167 1.586473 22 C 6.606365 6.171987 3.887747 2.619463 2.679733 23 C 8.505351 8.404687 6.089232 4.792605 4.887777 24 C 8.791703 8.375990 6.050791 4.834704 4.713025 25 C 10.189129 9.646973 7.336459 6.189841 5.937988 26 C 11.279899 10.865249 8.500223 7.333214 7.179256 27 C 12.569537 12.058011 9.711223 8.584658 8.344789 28 C 12.872749 12.166306 9.906938 8.852478 8.463094 29 C 11.938174 11.099426 8.935713 7.939740 7.447832 30 C 10.575022 9.796146 7.606983 6.570267 6.118733 31 C 14.267810 13.502753 11.269004 10.247557 9.817092 32 H 1.080241 3.137408 4.463141 4.870757 5.412256 33 H 3.151316 1.079551 2.875800 4.062008 4.425177 34 H 5.110752 5.455518 4.160093 2.758283 2.217626 35 H 7.344705 6.893885 6.352799 5.386284 3.812875 36 H 5.942259 4.881179 2.756777 2.175344 2.211879 37 H 9.280254 9.329171 7.031024 5.733449 5.866064 38 H 11.216781 10.978732 8.584430 7.387146 7.378659 39 H 13.423799 12.994118 10.615892 9.476089 9.294651 40 H 12.359275 11.379020 9.330765 8.420097 7.826559 41 H 9.895979 8.990347 6.913064 5.949656 5.389091 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904366 3.175883 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741350 4.074375 3.659006 2.644538 22 C 3.098132 4.146475 4.665071 4.599592 3.857581 23 C 4.748965 5.607958 6.340002 6.639621 6.124034 24 C 4.809394 5.543626 5.970768 6.148818 5.719935 25 C 6.040916 6.588704 6.823534 7.025064 6.759295 26 C 7.158610 7.707373 8.051486 8.348649 8.088128 27 C 8.344260 8.780522 8.990124 9.289434 9.131958 28 C 8.571405 8.888105 8.870711 9.091440 9.043093 29 C 7.672977 7.947815 7.781641 7.900390 7.884190 30 C 6.366479 6.747126 6.681461 6.777187 6.654639 31 C 9.926296 10.165966 10.063012 10.287614 10.314563 32 H 5.547580 6.175091 6.865764 6.523176 5.705499 33 H 5.512933 6.113404 6.001619 4.919230 3.920753 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395211 4.393306 3.715556 2.709084 37 H 5.579838 6.384191 7.203208 7.608179 7.135637 38 H 7.262630 7.902380 8.425937 8.776076 8.434429 39 H 9.230042 9.676616 9.957041 10.306610 10.140541 40 H 8.130065 8.300088 7.946960 7.990524 8.072024 41 H 5.773658 6.113695 5.893149 5.864578 5.763499 42 H 4.309150 5.251118 5.278714 4.281633 2.975029 43 H 4.676246 5.872688 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279655 5.973842 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295447 7.319365 9.048542 9.453893 10.879169 33 H 5.003017 6.456218 8.792542 8.603238 9.779526 34 H 2.953478 3.063030 4.299722 4.663292 5.987352 35 H 4.923409 5.325338 6.754641 6.300141 6.963803 36 H 1.085130 2.130257 4.480273 3.914135 4.953277 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288245 4.840319 2.737432 2.738096 2.162747 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484962 3.744565 4.035313 2.679169 2.147681 42 H 2.758851 4.154232 6.485943 6.219240 7.373020 43 H 3.082914 4.120038 6.095585 6.159887 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912832 13.227970 13.598340 12.712989 11.340647 33 H 11.050885 12.175505 12.169785 11.034508 9.786399 34 H 6.960533 8.219193 8.620556 7.867094 6.541909 35 H 8.145399 8.963227 8.751236 7.671477 6.704254 36 H 6.255150 7.325411 7.327911 6.258899 4.971224 37 H 2.922553 4.252529 5.282346 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613469 9.736079 9.783911 8.717539 7.449435 43 H 8.518507 9.747294 10.032388 9.151077 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006959 5.504097 6.080886 0.000000 35 H 9.853096 7.879734 6.995937 4.191210 0.000000 36 H 8.646048 6.865145 4.864162 3.963008 5.178549 37 H 6.621965 9.745315 9.770889 5.004833 7.558312 38 H 4.582936 11.781740 11.257366 6.905161 8.589641 39 H 2.675690 14.045566 13.147783 9.024550 9.917468 40 H 2.676309 13.174800 11.220726 8.448203 7.758592 41 H 4.595884 10.705694 8.914616 6.104865 5.946209 42 H 11.092777 5.195700 2.573314 4.785295 6.272444 43 H 11.397374 4.810911 3.530609 4.753899 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591477 2.279706 0.000000 39 H 8.314148 4.705900 2.453791 0.000000 40 H 6.590738 6.321170 4.956572 4.303199 0.000000 41 H 4.194838 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491311 8.824407 10.690183 8.997795 43 H 3.227703 6.971437 8.519140 10.597569 9.609823 41 42 43 41 H 0.000000 42 H 6.657783 0.000000 43 H 7.235670 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798720572 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457238688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000015 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2500 2427. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001275 -0.000000226 -0.000000112 2 9 -0.000000239 -0.000001665 -0.000000033 3 9 -0.000001195 0.000001130 0.000000119 4 8 0.000001082 0.000000674 -0.000000145 5 1 0.000001240 0.000000761 -0.000000112 6 7 0.000000105 0.000001901 0.000000070 7 7 0.000000842 0.000001396 -0.000000121 8 7 0.000000256 0.000001792 0.000000037 9 7 0.000000030 -0.000000156 -0.000000050 10 7 -0.000000858 -0.000001983 0.000000088 11 6 0.000000625 0.000001679 -0.000000139 12 6 -0.000000255 0.000002192 -0.000000055 13 6 0.000000235 0.000001665 0.000000000 14 6 0.000000399 0.000000893 -0.000000063 15 6 -0.000000331 0.000000262 0.000000079 16 6 0.000000030 -0.000000512 0.000000026 17 6 -0.000000491 -0.000000959 0.000000073 18 6 -0.000001300 -0.000000878 0.000000064 19 6 -0.000001506 -0.000000187 0.000000143 20 6 -0.000000980 0.000000483 0.000000136 21 6 0.000000075 0.000000587 0.000000006 22 6 0.000000379 0.000000099 -0.000000065 23 6 0.000001216 -0.000000744 -0.000000072 24 6 0.000000457 -0.000000569 -0.000000037 25 6 0.000000145 -0.000000884 -0.000000026 26 6 0.000000611 -0.000001213 -0.000000054 27 6 0.000000390 -0.000001608 -0.000000059 28 6 -0.000000370 -0.000001436 0.000000019 29 6 -0.000000879 -0.000001071 0.000000016 30 6 -0.000000589 -0.000000806 0.000000056 31 6 -0.000000876 -0.000001643 0.000000216 32 1 0.000001031 0.000001446 -0.000000105 33 1 -0.000000721 0.000002380 0.000000049 34 1 0.000000595 -0.000000615 -0.000000062 35 1 -0.000001642 -0.000001330 0.000000149 36 1 -0.000000400 0.000000906 0.000000024 37 1 0.000001667 -0.000001067 -0.000000132 38 1 0.000001254 -0.000001281 -0.000000092 39 1 0.000000738 -0.000001789 -0.000000021 40 1 -0.000001470 -0.000001010 0.000000157 41 1 -0.000000955 -0.000000529 0.000000085 42 1 -0.000000297 0.000001900 0.000000011 43 1 0.000000678 0.000002016 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000071 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 124 200 DE= -2.86D-11 DEPred=-8.13D-12 R= 3.52D+00 Trust test= 3.52D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00420 0.00708 0.00887 0.01146 0.01294 Eigenvalues --- 0.01310 0.01612 0.01640 0.01769 0.01831 Eigenvalues --- 0.01891 0.01958 0.02056 0.02083 0.02105 Eigenvalues --- 0.02139 0.02158 0.02168 0.02203 0.02213 Eigenvalues --- 0.02239 0.02253 0.02287 0.02403 0.02462 Eigenvalues --- 0.02532 0.02596 0.02629 0.02700 0.03019 Eigenvalues --- 0.03560 0.04623 0.05165 0.05447 0.05700 Eigenvalues --- 0.05920 0.06298 0.06760 0.07301 0.07906 Eigenvalues --- 0.08321 0.08997 0.09154 0.10338 0.12780 Eigenvalues --- 0.13379 0.14958 0.15759 0.15875 0.15972 Eigenvalues --- 0.16001 0.16006 0.16018 0.16058 0.16102 Eigenvalues --- 0.16763 0.17907 0.18403 0.20189 0.21338 Eigenvalues --- 0.21979 0.22546 0.22876 0.23126 0.23905 Eigenvalues --- 0.24273 0.24396 0.24600 0.24999 0.25020 Eigenvalues --- 0.25727 0.25888 0.26100 0.27330 0.28352 Eigenvalues --- 0.29314 0.30084 0.30920 0.31308 0.32459 Eigenvalues --- 0.33131 0.33435 0.34425 0.34842 0.35030 Eigenvalues --- 0.35087 0.35240 0.35320 0.35400 0.35426 Eigenvalues --- 0.35486 0.35548 0.35690 0.35794 0.35984 Eigenvalues --- 0.36038 0.36149 0.36744 0.40781 0.41806 Eigenvalues --- 0.42583 0.42728 0.43474 0.45866 0.46617 Eigenvalues --- 0.46756 0.47872 0.48481 0.48679 0.49979 Eigenvalues --- 0.50686 0.51388 0.52080 0.52577 0.54260 Eigenvalues --- 0.54914 0.56958 0.58126 0.58764 0.61360 Eigenvalues --- 0.64822 0.67816 1.28597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-9.73587003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.20412894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79013 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.033244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727193 5.241094 7.313609 2 9 0 -1.081359 8.017131 3.886870 3 9 0 3.942443 9.708331 4.066146 4 8 0 3.113867 5.632732 4.849609 5 1 0 3.282134 5.418397 3.910320 6 7 0 5.206261 7.486944 0.927409 7 7 0 4.349427 6.049172 2.434152 8 7 0 4.957293 7.084207 3.061997 9 7 0 2.067175 7.504674 8.473888 10 7 0 -0.540547 9.411100 15.373838 11 6 0 4.522839 6.339684 1.157291 12 6 0 5.457093 7.928641 2.149194 13 6 0 4.960863 7.154027 4.513255 14 6 0 3.562648 6.916482 5.053999 15 6 0 2.450269 8.030525 4.955642 16 6 0 1.092421 7.559613 4.617325 17 6 0 0.153110 8.435548 4.211276 18 6 0 0.395675 9.854127 4.353554 19 6 0 1.685386 10.264650 4.333154 20 6 0 2.693463 9.394605 4.472760 21 6 0 3.119533 7.537869 6.307038 22 6 0 2.338248 6.871699 7.369259 23 6 0 1.066908 5.465434 8.879547 24 6 0 1.345995 6.720204 9.346118 25 6 0 0.942462 7.281831 10.650004 26 6 0 0.409301 6.470509 11.659567 27 6 0 0.024143 7.012982 12.874869 28 6 0 0.174543 8.386488 13.099256 29 6 0 0.712720 9.206913 12.101784 30 6 0 1.092269 8.653150 10.889203 31 6 0 -0.220840 8.953112 14.357210 32 1 0 4.143367 5.700713 0.373302 33 1 0 5.982901 8.833426 2.414377 34 1 0 0.856108 6.508069 4.713471 35 1 0 -0.443192 10.491870 4.627496 36 1 0 3.765432 8.310125 6.711937 37 1 0 0.508846 4.673443 9.356965 38 1 0 0.301160 5.402506 11.506943 39 1 0 -0.386369 6.377573 13.651154 40 1 0 0.829859 10.270145 12.277767 41 1 0 1.509407 9.282302 10.112210 42 1 0 5.360748 8.120046 4.807275 43 1 0 5.603794 6.363903 4.908961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228469 0.000000 3 F 5.950592 5.303856 0.000000 4 O 2.854390 4.920584 4.232122 0.000000 5 H 3.745885 5.078783 4.343250 0.978016 0.000000 6 N 7.611261 6.969481 4.047649 4.816624 4.108395 7 N 5.598053 5.956231 4.027217 2.744897 1.927709 8 N 5.648611 6.165718 2.987350 2.949670 2.510125 9 N 2.566248 5.587183 5.272658 4.211310 5.162831 10 N 9.354084 11.583871 12.167557 11.763937 12.726618 11 C 6.850021 6.455344 4.488438 4.014747 3.157102 12 C 6.914206 6.765996 3.022609 4.249017 3.759433 13 C 4.685927 6.135613 2.785956 2.416374 2.488789 14 C 3.358818 4.913290 2.985718 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933924 16 C 3.612258 2.338420 3.611567 2.802333 3.143168 17 C 4.723001 1.343215 4.000010 4.126661 4.357128 18 C 5.640473 2.402911 3.561379 5.045277 5.310725 19 C 5.841316 3.592407 2.339892 4.874623 5.120016 20 C 5.124036 4.060786 1.350449 3.804004 4.058707 21 C 2.868270 4.871797 3.226404 2.398683 3.203570 22 C 1.742228 5.013259 4.640095 2.912948 3.868755 23 C 1.714196 6.004418 7.031337 4.523100 5.440832 24 C 2.542474 6.113711 6.599133 4.952431 5.915339 25 C 3.988977 7.097641 7.631184 6.409299 7.373587 26 C 4.704854 8.064052 8.979233 7.375099 8.331322 27 C 6.080097 9.111234 10.010574 8.709552 9.670592 28 C 6.765940 9.304933 9.876307 9.180386 10.144123 29 C 6.299484 8.492298 8.674908 8.434117 9.383753 30 C 4.982983 7.359474 7.469338 7.048864 7.997746 31 C 8.196721 10.547255 11.126962 10.608472 11.571627 32 H 7.363220 6.708854 5.453299 4.593671 3.651291 33 H 7.417437 7.262116 2.767176 4.940258 4.603738 34 H 3.020717 2.591199 4.492902 2.425330 2.778136 35 H 6.284617 2.660849 4.490306 6.026046 6.335023 36 H 3.733011 5.617672 2.997754 3.325844 4.055210 37 H 2.445793 6.605373 8.070468 5.293641 6.157274 38 H 4.432119 8.173931 9.336195 7.230798 8.160585 39 H 6.776666 9.925342 11.031996 9.501244 10.452836 40 H 7.123161 8.895841 8.799690 9.049852 9.978340 41 H 4.920463 6.860582 6.531160 6.602168 7.519026 42 H 5.269990 6.508339 2.254663 3.352163 3.524779 43 H 4.697985 6.961976 3.828266 2.595741 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173342 6.618577 6.149645 0.000000 10 N 15.666125 14.235514 13.682912 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805132 15.400704 12 C 1.323167 2.200120 1.340179 7.188397 14.596595 13 C 3.609618 2.432535 1.452940 4.917621 12.381928 14 C 4.478352 2.869642 2.437465 3.778631 11.382372 15 C 4.910971 3.726992 3.281246 3.577895 10.926562 16 C 5.526703 4.201876 4.193124 3.978221 11.036174 17 C 6.100653 5.144126 5.121243 4.764455 11.226560 18 C 6.362685 5.813256 5.490804 5.029015 11.068850 19 C 5.631280 5.336064 4.736711 4.990883 11.295133 20 C 4.745824 4.253241 3.528898 4.469127 11.370690 21 C 5.770393 4.327598 3.756789 2.409107 9.955502 22 C 7.078238 5.392279 5.045499 1.301669 8.877460 23 C 9.190062 7.256638 7.183273 2.307292 7.767111 24 C 9.293235 7.566119 7.257007 1.377055 6.865374 25 C 10.618423 8.979258 8.586953 2.459699 5.389593 26 C 11.799287 10.040438 9.745720 3.737191 4.831676 27 C 13.031531 11.342203 10.983328 4.876923 3.509229 28 C 13.201562 11.689189 11.194517 5.074809 2.595169 29 C 12.166219 10.800929 10.209801 4.230106 3.509801 30 C 10.840771 9.427495 8.869337 2.846609 4.832445 31 C 14.558937 13.095019 12.565337 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146891 33 H 2.151106 3.228110 2.128626 7.335950 14.520217 34 H 5.849470 4.196327 4.458590 4.074388 11.136500 35 H 7.391654 6.893295 6.574815 5.479052 10.800991 36 H 6.017839 4.873644 4.030567 2.576295 9.735611 37 H 10.051812 8.035424 8.076329 3.350236 7.729772 38 H 11.846158 9.956012 9.789015 4.091130 5.632954 39 H 13.942808 12.180178 11.882100 5.839034 3.491948 40 H 12.479172 11.273896 10.588500 4.862949 3.493082 41 H 10.062336 8.801784 8.150156 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966926 12.171456 43 H 4.155961 2.792341 2.085205 5.149538 12.512073 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612656 1.517839 0.000000 15 C 4.645639 4.114308 2.695744 1.577388 0.000000 16 C 5.022732 5.027745 3.891037 2.589656 1.476471 17 C 5.728351 5.713263 4.984774 3.826577 2.448481 18 C 6.292924 5.846764 5.306315 4.376082 2.812364 19 C 5.791598 4.944937 4.520748 3.905632 2.442101 20 C 4.865336 3.896879 3.187935 2.689687 1.467322 21 C 5.470358 4.785871 2.599132 1.467167 1.586473 22 C 6.606363 6.171985 3.887747 2.619464 2.679734 23 C 8.505352 8.404687 6.089231 4.792606 4.887781 24 C 8.791703 8.375988 6.050789 4.834704 4.713029 25 C 10.189129 9.646970 7.336455 6.189840 5.937994 26 C 11.279899 10.865245 8.500217 7.333213 7.179262 27 C 12.569536 12.058005 9.711215 8.584657 8.344797 28 C 12.872748 12.166299 9.906929 8.852477 8.463102 29 C 11.938172 11.099419 8.935706 7.939738 7.447840 30 C 10.575020 9.796140 7.606977 6.570266 6.118739 31 C 14.267809 13.502745 11.268993 10.247555 9.817101 32 H 1.080241 3.137409 4.463141 4.870755 5.412250 33 H 3.151316 1.079551 2.875801 4.062007 4.425175 34 H 5.110743 5.455512 4.160092 2.758282 2.217626 35 H 7.344688 6.893874 6.352799 5.386284 3.812875 36 H 5.942256 4.881176 2.756777 2.175344 2.211878 37 H 9.280257 9.329171 7.031023 5.733450 5.866069 38 H 11.216782 10.978729 8.584424 7.387146 7.378665 39 H 13.423799 12.994112 10.615883 9.476087 9.294659 40 H 12.359273 11.379013 9.330757 8.420096 7.826566 41 H 9.895976 8.990342 6.913060 5.949655 5.389096 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175884 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741352 4.074378 3.659007 2.644538 22 C 3.098136 4.146481 4.665077 4.599596 3.857582 23 C 4.748975 5.607973 6.340015 6.639630 6.124038 24 C 4.809406 5.543644 5.970786 6.148829 5.719940 25 C 6.040932 6.588730 6.823560 7.025079 6.759301 26 C 7.158629 7.707403 8.051514 8.348667 8.088135 27 C 8.344282 8.780556 8.990158 9.289455 9.131967 28 C 8.571428 8.888142 8.870748 9.091463 9.043102 29 C 7.672998 7.947848 7.781676 7.900412 7.884198 30 C 6.366496 6.747154 6.681489 6.777205 6.654647 31 C 9.926321 10.166007 10.063054 10.287640 10.314574 32 H 5.547569 6.175072 6.865745 6.523161 5.705491 33 H 5.512928 6.113396 6.001610 4.919222 3.920748 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395214 4.393310 3.715558 2.709083 37 H 5.579850 6.384208 7.203223 7.608188 7.135642 38 H 7.262647 7.902407 8.425963 8.776092 8.434436 39 H 9.230065 9.676652 9.957077 10.306632 10.140550 40 H 8.130086 8.300122 7.946996 7.990547 8.072033 41 H 5.773672 6.113719 5.893174 5.864594 5.763505 42 H 4.309151 5.251118 5.278716 4.281635 2.975031 43 H 4.676244 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508344 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521988 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486315 1.400062 31 C 8.829851 7.727397 6.620196 5.705426 4.229637 32 H 6.295444 7.319364 9.048545 9.453893 10.879170 33 H 5.003014 6.456216 8.792541 8.603234 9.779520 34 H 2.953479 3.063034 4.299734 4.663305 5.987368 35 H 4.923413 5.325346 6.754657 6.300163 6.963834 36 H 1.085130 2.130257 4.480271 3.914132 4.953273 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737434 2.738097 2.162748 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953958 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485941 6.219236 7.373014 43 H 3.082916 4.120039 6.095583 6.159884 7.451857 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912834 13.227972 13.598341 12.712989 11.340647 33 H 11.050879 12.175496 12.169775 11.034499 9.786392 34 H 6.960552 8.219216 8.620579 7.867114 6.541927 35 H 8.145435 8.963271 8.751283 7.671521 6.704290 36 H 6.255145 7.325404 7.327903 6.258892 4.971219 37 H 2.922555 4.252531 5.282348 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613461 9.736068 9.783899 8.717529 7.449427 43 H 8.518498 9.747282 10.032376 9.151067 7.833123 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458529 4.166984 0.000000 34 H 10.006985 5.504087 6.080882 0.000000 35 H 9.853149 7.879713 6.995928 4.191210 0.000000 36 H 8.646039 6.865141 4.864159 3.963009 5.178555 37 H 6.621968 9.745319 9.770889 5.004846 7.558330 38 H 4.582937 11.781743 11.257360 6.905179 8.589673 39 H 2.675690 14.045569 13.147774 9.024574 9.917513 40 H 2.676309 13.174799 11.220716 8.448223 7.758638 41 H 4.595884 10.705693 8.914610 6.104879 5.946241 42 H 11.092763 5.195701 2.573314 4.785295 6.272447 43 H 11.397358 4.810912 3.530611 4.753896 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591473 2.279709 0.000000 39 H 8.314141 4.705903 2.453791 0.000000 40 H 6.590730 6.321171 4.956572 4.303199 0.000000 41 H 4.194834 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491309 8.824399 10.690171 8.997785 43 H 3.227705 6.971434 8.519131 10.597555 9.609812 41 42 43 41 H 0.000000 42 H 6.657777 0.000000 43 H 7.235666 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258671 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795229211 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8453747345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000016 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3450 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001430 -0.000000346 -0.000000098 2 9 -0.000000258 -0.000001649 0.000000120 3 9 -0.000001203 0.000001189 0.000000092 4 8 0.000001093 0.000000576 -0.000000002 5 1 0.000001144 0.000000842 -0.000000127 6 7 -0.000000174 0.000002236 -0.000000162 7 7 0.000000851 0.000001536 -0.000000060 8 7 0.000000255 0.000001740 -0.000000145 9 7 0.000000082 -0.000000093 0.000000059 10 7 -0.000001133 -0.000001902 0.000000152 11 6 0.000000846 0.000001532 0.000000015 12 6 -0.000000072 0.000001871 0.000000040 13 6 0.000000227 0.000001744 -0.000000079 14 6 0.000000291 0.000000815 0.000000020 15 6 -0.000000151 0.000000278 -0.000000096 16 6 -0.000000019 -0.000000428 -0.000000024 17 6 -0.000000497 -0.000001022 0.000000030 18 6 -0.000001254 -0.000000829 0.000000201 19 6 -0.000001501 -0.000000052 0.000000149 20 6 -0.000001097 0.000000321 0.000000048 21 6 -0.000000044 0.000000554 -0.000000034 22 6 0.000000409 0.000000047 -0.000000016 23 6 0.000001114 -0.000000664 -0.000000184 24 6 0.000000602 -0.000000631 -0.000000029 25 6 0.000000244 -0.000000872 0.000000009 26 6 0.000000703 -0.000001264 -0.000000041 27 6 0.000000295 -0.000001370 0.000000044 28 6 -0.000000479 -0.000001433 0.000000106 29 6 -0.000000894 -0.000001092 0.000000196 30 6 -0.000000582 -0.000000799 0.000000060 31 6 -0.000000561 -0.000001854 -0.000000144 32 1 0.000001026 0.000001463 -0.000000096 33 1 -0.000000712 0.000002353 0.000000049 34 1 0.000000603 -0.000000621 -0.000000041 35 1 -0.000001627 -0.000001359 0.000000175 36 1 -0.000000418 0.000000901 0.000000045 37 1 0.000001603 -0.000001030 -0.000000169 38 1 0.000001232 -0.000001279 -0.000000122 39 1 0.000000678 -0.000001766 -0.000000095 40 1 -0.000001495 -0.000001051 0.000000125 41 1 -0.000000914 -0.000000536 0.000000097 42 1 -0.000000318 0.000001895 0.000000025 43 1 0.000000676 0.000002051 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002353 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000088 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 124 201 DE= 1.18D-11 DEPred=-1.03D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00421 0.00708 0.00890 0.01149 0.01300 Eigenvalues --- 0.01332 0.01614 0.01639 0.01766 0.01831 Eigenvalues --- 0.01892 0.01958 0.02062 0.02084 0.02105 Eigenvalues --- 0.02139 0.02158 0.02168 0.02203 0.02213 Eigenvalues --- 0.02240 0.02259 0.02290 0.02412 0.02466 Eigenvalues --- 0.02533 0.02602 0.02653 0.02699 0.03009 Eigenvalues --- 0.03574 0.04847 0.05269 0.05457 0.05804 Eigenvalues --- 0.05921 0.06471 0.06778 0.07301 0.07891 Eigenvalues --- 0.08264 0.08912 0.09159 0.10330 0.12800 Eigenvalues --- 0.13368 0.14942 0.15752 0.15875 0.15972 Eigenvalues --- 0.16001 0.16006 0.16018 0.16057 0.16102 Eigenvalues --- 0.16749 0.17902 0.18430 0.20159 0.21373 Eigenvalues --- 0.21979 0.22546 0.22875 0.23141 0.23907 Eigenvalues --- 0.24270 0.24385 0.24600 0.24999 0.25022 Eigenvalues --- 0.25710 0.25885 0.26096 0.27311 0.28326 Eigenvalues --- 0.29306 0.30093 0.30948 0.31303 0.32456 Eigenvalues --- 0.33102 0.33459 0.34425 0.34846 0.35029 Eigenvalues --- 0.35090 0.35241 0.35322 0.35400 0.35426 Eigenvalues --- 0.35485 0.35549 0.35691 0.35794 0.35983 Eigenvalues --- 0.36030 0.36150 0.36749 0.40764 0.41873 Eigenvalues --- 0.42582 0.42752 0.43501 0.45868 0.46617 Eigenvalues --- 0.46744 0.47874 0.48480 0.48676 0.49978 Eigenvalues --- 0.50683 0.51373 0.52057 0.52578 0.54224 Eigenvalues --- 0.54911 0.56960 0.58089 0.58644 0.61353 Eigenvalues --- 0.64831 0.67728 1.28609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.38823505D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.20824192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 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0.00000 -0.00000 -0.00000 2.10259 A63 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 A64 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00001 0.00001 3.13210 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 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0.00001 -2.06379 D59 -0.23622 0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 0.00000 0.00000 0.00000 0.00000 2.79425 D74 -0.24736 0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 0.00001 0.00001 -0.05143 D76 3.07329 0.00000 0.00000 0.00001 0.00001 3.07330 D77 1.28509 0.00000 0.00000 0.00000 0.00000 1.28509 D78 -1.87337 0.00000 0.00000 0.00001 0.00001 -1.87336 D79 -2.66927 -0.00000 0.00000 0.00000 0.00000 -2.66926 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12201 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 -0.00000 -0.00000 -2.95251 D86 0.18969 -0.00000 0.00000 -0.00000 -0.00000 0.18969 D87 0.19964 -0.00000 0.00000 0.00000 0.00000 0.19964 D88 -2.94135 0.00000 0.00000 0.00000 0.00000 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.366459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727213 5.241090 7.313612 2 9 0 -1.081364 8.017140 3.886911 3 9 0 3.942443 9.708331 4.066140 4 8 0 3.113870 5.632731 4.849607 5 1 0 3.282130 5.418398 3.910317 6 7 0 5.206251 7.486939 0.927397 7 7 0 4.349422 6.049169 2.434145 8 7 0 4.957289 7.084204 3.061987 9 7 0 2.067191 7.504671 8.473890 10 7 0 -0.540591 9.411107 15.373816 11 6 0 4.522831 6.339679 1.157283 12 6 0 5.457088 7.928637 2.149181 13 6 0 4.960865 7.154026 4.513244 14 6 0 3.562653 6.916481 5.053996 15 6 0 2.450275 8.030525 4.955647 16 6 0 1.092423 7.559616 4.617341 17 6 0 0.153110 8.435554 4.211305 18 6 0 0.395678 9.854132 4.353585 19 6 0 1.685389 10.264654 4.333173 20 6 0 2.693466 9.394606 4.472766 21 6 0 3.119547 7.537867 6.307039 22 6 0 2.338265 6.871696 7.369262 23 6 0 1.066924 5.465431 8.879548 24 6 0 1.346010 6.720202 9.346120 25 6 0 0.942470 7.281830 10.650002 26 6 0 0.409302 6.470509 11.659563 27 6 0 0.024132 7.012984 12.874860 28 6 0 0.174527 8.386491 13.099246 29 6 0 0.712712 9.206914 12.101777 30 6 0 1.092272 8.653149 10.889200 31 6 0 -0.220870 8.953117 14.357194 32 1 0 4.143357 5.700707 0.373296 33 1 0 5.982896 8.833422 2.414361 34 1 0 0.856109 6.508072 4.713487 35 1 0 -0.443185 10.491875 4.627538 36 1 0 3.765448 8.310121 6.711936 37 1 0 0.508860 4.673441 9.356966 38 1 0 0.301164 5.402506 11.506941 39 1 0 -0.386386 6.377576 13.651143 40 1 0 0.829848 10.270147 12.277758 41 1 0 1.509415 9.282301 10.112209 42 1 0 5.360751 8.120046 4.807261 43 1 0 5.603799 6.363903 4.908948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228465 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854387 4.920588 4.232123 0.000000 5 H 3.745881 5.078788 4.343250 0.978016 0.000000 6 N 7.611261 6.969500 4.047654 4.816625 4.108396 7 N 5.598051 5.956247 4.027221 2.744898 1.927710 8 N 5.648609 6.165728 2.987353 2.949670 2.510126 9 N 2.566248 5.587164 5.272660 4.211309 5.162830 10 N 9.354083 11.583806 12.167558 11.763936 12.726615 11 C 6.850020 6.455366 4.488443 4.014749 3.157103 12 C 6.914205 6.766010 3.022614 4.249018 3.759434 13 C 4.685925 6.135616 2.785957 2.416375 2.488791 14 C 3.358816 4.913291 2.985720 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933923 16 C 3.612257 2.338420 3.611566 2.802335 3.143169 17 C 4.722999 1.343215 4.000010 4.126663 4.357131 18 C 5.640470 2.402911 3.561379 5.045278 5.310728 19 C 5.841315 3.592407 2.339892 4.874625 5.120017 20 C 5.124036 4.060786 1.350449 3.804005 4.058707 21 C 2.868269 4.871794 3.226407 2.398683 3.203569 22 C 1.742228 5.013250 4.640097 2.912946 3.868754 23 C 1.714196 6.004397 7.031338 4.523097 5.440828 24 C 2.542474 6.113686 6.599134 4.952429 5.915336 25 C 3.988977 7.097604 7.631185 6.409297 7.373584 26 C 4.704853 8.064011 8.979234 7.375097 8.331319 27 C 6.080096 9.111184 10.010575 8.709550 9.670589 28 C 6.765939 9.304880 9.876308 9.180385 10.144120 29 C 6.299484 8.492249 8.674909 8.434116 9.383751 30 C 4.982984 7.359433 7.469339 7.048863 7.997743 31 C 8.196720 10.547195 11.126963 10.608471 11.571624 32 H 7.363219 6.708879 5.453303 4.593673 3.651292 33 H 7.417436 7.262127 2.767181 4.940258 4.603739 34 H 3.020715 2.591199 4.492902 2.425332 2.778138 35 H 6.284614 2.660848 4.490306 6.026047 6.335026 36 H 3.733011 5.617668 2.997758 3.325844 4.055210 37 H 2.445793 6.605349 8.070468 5.293638 6.157270 38 H 4.432118 8.173894 9.336196 7.230796 8.160582 39 H 6.776665 9.925290 11.031997 9.501243 10.452833 40 H 7.123161 8.895791 8.799691 9.049852 9.978338 41 H 4.920464 6.860547 6.531161 6.602167 7.519024 42 H 5.269989 6.508339 2.254663 3.352163 3.524780 43 H 4.697983 6.961980 3.828267 2.595743 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173345 6.618579 6.149647 0.000000 10 N 15.666130 14.235517 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188400 14.596604 13 C 3.609618 2.432535 1.452941 4.917623 12.381941 14 C 4.478354 2.869644 2.437466 3.778631 11.382375 15 C 4.910976 3.726996 3.281249 3.577892 10.926552 16 C 5.526712 4.201885 4.193129 3.978211 11.036146 17 C 6.100669 5.144139 5.121252 4.764440 11.226513 18 C 6.362702 5.813268 5.490812 5.028999 11.068801 19 C 5.631294 5.336074 4.736718 4.990873 11.295102 20 C 4.745832 4.253248 3.528902 4.469124 11.370677 21 C 5.770397 4.327600 3.756790 2.409107 9.955505 22 C 7.078241 5.392280 5.045500 1.301669 8.877461 23 C 9.190062 7.256636 7.183272 2.307292 7.767109 24 C 9.293236 7.566119 7.257008 1.377055 6.865374 25 C 10.618425 8.979258 8.586956 2.459699 5.389593 26 C 11.799289 10.040438 9.745724 3.737191 4.831676 27 C 13.031533 11.342204 10.983333 4.876924 3.509229 28 C 13.201566 11.689191 11.194523 5.074810 2.595169 29 C 12.166223 10.800932 10.209806 4.230107 3.509801 30 C 10.840774 9.427497 8.869341 2.846610 4.832445 31 C 14.558941 13.095021 12.565344 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554787 16.146890 33 H 2.151106 3.228110 2.128626 7.335954 14.520230 34 H 5.849478 4.196335 4.458594 4.074379 11.136472 35 H 7.391672 6.893308 6.574823 5.479033 10.800928 36 H 6.017843 4.873646 4.030569 2.576298 9.735621 37 H 10.051810 8.035421 8.076328 3.350236 7.729768 38 H 11.846159 9.956012 9.789017 4.091130 5.632953 39 H 13.942811 12.180179 11.882105 5.839035 3.491947 40 H 12.479177 11.273898 10.588506 4.862951 3.493083 41 H 10.062340 8.801786 8.150159 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966930 12.171473 43 H 4.155960 2.792342 2.085204 5.149540 12.512092 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612657 1.517840 0.000000 15 C 4.645645 4.114311 2.695744 1.577387 0.000000 16 C 5.022743 5.027752 3.891038 2.589657 1.476471 17 C 5.728369 5.713274 4.984776 3.826578 2.448481 18 C 6.292942 5.846777 5.306316 4.376082 2.812364 19 C 5.791613 4.944947 4.520748 3.905632 2.442101 20 C 4.865345 3.896886 3.187935 2.689687 1.467322 21 C 5.470361 4.785873 2.599132 1.467167 1.586473 22 C 6.606365 6.171987 3.887747 2.619463 2.679733 23 C 8.505351 8.404687 6.089232 4.792605 4.887777 24 C 8.791703 8.375990 6.050791 4.834704 4.713025 25 C 10.189130 9.646974 7.336459 6.189841 5.937988 26 C 11.279899 10.865249 8.500223 7.333214 7.179255 27 C 12.569537 12.058011 9.711223 8.584658 8.344789 28 C 12.872749 12.166306 9.906938 8.852478 8.463093 29 C 11.938174 11.099426 8.935714 7.939740 7.447832 30 C 10.575022 9.796146 7.606983 6.570267 6.118733 31 C 14.267811 13.502753 11.269004 10.247557 9.817091 32 H 1.080241 3.137408 4.463141 4.870758 5.412256 33 H 3.151315 1.079551 2.875800 4.062008 4.425177 34 H 5.110753 5.455518 4.160093 2.758283 2.217626 35 H 7.344707 6.893886 6.352799 5.386284 3.812875 36 H 5.942259 4.881179 2.756777 2.175344 2.211879 37 H 9.280254 9.329171 7.031024 5.733449 5.866064 38 H 11.216781 10.978732 8.584429 7.387146 7.378659 39 H 13.423799 12.994118 10.615892 9.476089 9.294651 40 H 12.359275 11.379020 9.330766 8.420098 7.826558 41 H 9.895979 8.990347 6.913065 5.949656 5.389090 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904366 3.175883 1.092813 2.119590 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741349 4.074375 3.659005 2.644538 22 C 3.098132 4.146475 4.665070 4.599592 3.857581 23 C 4.748965 5.607957 6.340001 6.639621 6.124033 24 C 4.809394 5.543625 5.970767 6.148817 5.719935 25 C 6.040915 6.588702 6.823532 7.025062 6.759294 26 C 7.158610 7.707372 8.051485 8.348648 8.088127 27 C 8.344260 8.780520 8.990122 9.289432 9.131958 28 C 8.571404 8.888103 8.870708 9.091438 9.043092 29 C 7.672976 7.947812 7.781637 7.900387 7.884188 30 C 6.366477 6.747123 6.681457 6.777184 6.654638 31 C 9.926294 10.165963 10.063009 10.287611 10.314562 32 H 5.547581 6.175093 6.865766 6.523177 5.705500 33 H 5.512933 6.113405 6.001620 4.919230 3.920754 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395211 4.393306 3.715556 2.709083 37 H 5.579838 6.384190 7.203207 7.608178 7.135637 38 H 7.262630 7.902380 8.425937 8.776076 8.434429 39 H 9.230041 9.676615 9.957040 10.306609 10.140540 40 H 8.130063 8.300083 7.946955 7.990520 8.072023 41 H 5.773655 6.113691 5.893144 5.864575 5.763497 42 H 4.309150 5.251118 5.278714 4.281633 2.975029 43 H 4.676246 5.872688 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295447 7.319366 9.048543 9.453893 10.879169 33 H 5.003017 6.456218 8.792542 8.603238 9.779526 34 H 2.953479 3.063030 4.299722 4.663292 5.987351 35 H 4.923409 5.325337 6.754640 6.300140 6.963800 36 H 1.085130 2.130257 4.480272 3.914135 4.953277 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288245 4.840319 2.737433 2.738096 2.162747 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035313 2.679169 2.147681 42 H 2.758851 4.154232 6.485943 6.219240 7.373021 43 H 3.082914 4.120038 6.095585 6.159887 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912833 13.227970 13.598340 12.712989 11.340647 33 H 11.050885 12.175504 12.169785 11.034508 9.786399 34 H 6.960533 8.219193 8.620555 7.867092 6.541908 35 H 8.145398 8.963225 8.751232 7.671472 6.704249 36 H 6.255150 7.325411 7.327911 6.258900 4.971225 37 H 2.922553 4.252529 5.282346 5.303576 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613469 9.736079 9.783911 8.717540 7.449435 43 H 8.518507 9.747294 10.032389 9.151078 7.833131 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458540 4.166984 0.000000 34 H 10.006958 5.504098 6.080886 0.000000 35 H 9.853091 7.879736 6.995938 4.191210 0.000000 36 H 8.646048 6.865145 4.864162 3.963008 5.178548 37 H 6.621964 9.745315 9.770889 5.004833 7.558311 38 H 4.582936 11.781741 11.257365 6.905161 8.589640 39 H 2.675690 14.045567 13.147783 9.024551 9.917466 40 H 2.676309 13.174800 11.220726 8.448201 7.758586 41 H 4.595884 10.705694 8.914616 6.104863 5.946203 42 H 11.092777 5.195700 2.573314 4.785295 6.272444 43 H 11.397375 4.810911 3.530609 4.753899 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591477 2.279707 0.000000 39 H 8.314148 4.705900 2.453791 0.000000 40 H 6.590738 6.321169 4.956572 4.303199 0.000000 41 H 4.194839 4.776305 4.296273 4.955355 2.475330 42 H 2.491767 7.491311 8.824406 10.690183 8.997797 43 H 3.227703 6.971437 8.519139 10.597569 9.609824 41 42 43 41 H 0.000000 42 H 6.657784 0.000000 43 H 7.235672 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798805632 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457323745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000016 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1761 1281. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001265 -0.000000223 -0.000000115 2 9 -0.000000242 -0.000001671 -0.000000044 3 9 -0.000001196 0.000001123 0.000000132 4 8 0.000001084 0.000000688 -0.000000172 5 1 0.000001246 0.000000748 -0.000000096 6 7 0.000000116 0.000001898 0.000000053 7 7 0.000000866 0.000001423 -0.000000118 8 7 0.000000256 0.000001789 0.000000037 9 7 0.000000072 -0.000000175 -0.000000024 10 7 -0.000000831 -0.000001999 0.000000080 11 6 0.000000585 0.000001656 -0.000000143 12 6 -0.000000261 0.000002199 -0.000000002 13 6 0.000000238 0.000001668 -0.000000012 14 6 0.000000429 0.000000889 -0.000000070 15 6 -0.000000344 0.000000279 0.000000123 16 6 0.000000029 -0.000000517 0.000000045 17 6 -0.000000476 -0.000000957 0.000000066 18 6 -0.000001316 -0.000000870 0.000000025 19 6 -0.000001509 -0.000000198 0.000000135 20 6 -0.000000959 0.000000478 0.000000145 21 6 0.000000069 0.000000591 -0.000000020 22 6 0.000000348 0.000000111 -0.000000076 23 6 0.000001237 -0.000000752 -0.000000055 24 6 0.000000407 -0.000000549 -0.000000055 25 6 0.000000137 -0.000000883 -0.000000030 26 6 0.000000593 -0.000001211 -0.000000070 27 6 0.000000396 -0.000001654 -0.000000066 28 6 -0.000000357 -0.000001446 -0.000000003 29 6 -0.000000865 -0.000001047 -0.000000016 30 6 -0.000000574 -0.000000816 0.000000056 31 6 -0.000000915 -0.000001601 0.000000284 32 1 0.000001024 0.000001444 -0.000000113 33 1 -0.000000722 0.000002382 0.000000050 34 1 0.000000594 -0.000000613 -0.000000057 35 1 -0.000001643 -0.000001330 0.000000143 36 1 -0.000000398 0.000000901 0.000000022 37 1 0.000001676 -0.000001069 -0.000000131 38 1 0.000001249 -0.000001275 -0.000000090 39 1 0.000000736 -0.000001790 -0.000000016 40 1 -0.000001463 -0.000001007 0.000000163 41 1 -0.000000958 -0.000000530 0.000000089 42 1 -0.000000298 0.000001896 0.000000010 43 1 0.000000673 0.000002019 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002382 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000085 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 124 202 DE= 1.18D-11 DEPred=-1.37D-11 R=-8.65D-01 Trust test=-8.65D-01 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00421 0.00711 0.00886 0.01146 0.01287 Eigenvalues --- 0.01310 0.01615 0.01641 0.01774 0.01831 Eigenvalues --- 0.01892 0.01958 0.02056 0.02084 0.02105 Eigenvalues --- 0.02139 0.02158 0.02168 0.02203 0.02213 Eigenvalues --- 0.02240 0.02253 0.02289 0.02401 0.02463 Eigenvalues --- 0.02532 0.02597 0.02629 0.02701 0.03026 Eigenvalues --- 0.03559 0.04642 0.05184 0.05453 0.05705 Eigenvalues --- 0.05935 0.06291 0.06765 0.07307 0.07909 Eigenvalues --- 0.08350 0.09109 0.09182 0.10364 0.12784 Eigenvalues --- 0.13383 0.14971 0.15764 0.15875 0.15972 Eigenvalues --- 0.16001 0.16006 0.16018 0.16058 0.16102 Eigenvalues --- 0.16772 0.17911 0.18400 0.20233 0.21342 Eigenvalues --- 0.21979 0.22548 0.22876 0.23137 0.23906 Eigenvalues --- 0.24276 0.24405 0.24601 0.25001 0.25019 Eigenvalues --- 0.25742 0.25890 0.26103 0.27339 0.28376 Eigenvalues --- 0.29311 0.30081 0.30921 0.31305 0.32461 Eigenvalues --- 0.33137 0.33433 0.34426 0.34843 0.35031 Eigenvalues --- 0.35087 0.35240 0.35320 0.35400 0.35426 Eigenvalues --- 0.35486 0.35549 0.35691 0.35794 0.35985 Eigenvalues --- 0.36040 0.36147 0.36745 0.40789 0.41784 Eigenvalues --- 0.42585 0.42742 0.43484 0.45866 0.46620 Eigenvalues --- 0.46766 0.47872 0.48482 0.48679 0.49980 Eigenvalues --- 0.50688 0.51396 0.52083 0.52578 0.54249 Eigenvalues --- 0.54915 0.56959 0.58130 0.58775 0.61364 Eigenvalues --- 0.64824 0.67837 1.28597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.44101466D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.21100216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 0.00000 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0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.694665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727191 5.241095 7.313609 2 9 0 -1.081356 8.017128 3.886859 3 9 0 3.942445 9.708330 4.066149 4 8 0 3.113867 5.632732 4.849610 5 1 0 3.282134 5.418397 3.910321 6 7 0 5.206260 7.486946 0.927411 7 7 0 4.349426 6.049174 2.434154 8 7 0 4.957292 7.084208 3.061999 9 7 0 2.067173 7.504675 8.473888 10 7 0 -0.540541 9.411098 15.373842 11 6 0 4.522837 6.339687 1.157292 12 6 0 5.457093 7.928643 2.149197 13 6 0 4.960863 7.154027 4.513257 14 6 0 3.562648 6.916482 5.054000 15 6 0 2.450268 8.030525 4.955642 16 6 0 1.092422 7.559612 4.617323 17 6 0 0.153112 8.435546 4.211268 18 6 0 0.395676 9.854126 4.353543 19 6 0 1.685386 10.264649 4.333147 20 6 0 2.693463 9.394605 4.472759 21 6 0 3.119532 7.537870 6.307039 22 6 0 2.338245 6.871700 7.369259 23 6 0 1.066906 5.465434 8.879547 24 6 0 1.345993 6.720205 9.346119 25 6 0 0.942461 7.281831 10.650005 26 6 0 0.409300 6.470509 11.659568 27 6 0 0.024144 7.012981 12.874870 28 6 0 0.174545 8.386487 13.099259 29 6 0 0.712722 9.206912 12.101787 30 6 0 1.092269 8.653149 10.889205 31 6 0 -0.220835 8.953111 14.357214 32 1 0 4.143365 5.700717 0.373303 33 1 0 5.982900 8.833427 2.414380 34 1 0 0.856108 6.508069 4.713471 35 1 0 -0.443193 10.491869 4.627481 36 1 0 3.765430 8.310126 6.711938 37 1 0 0.508846 4.673443 9.356966 38 1 0 0.301158 5.402506 11.506944 39 1 0 -0.386367 6.377572 13.651156 40 1 0 0.829862 10.270144 12.277770 41 1 0 1.509407 9.282302 10.112211 42 1 0 5.360748 8.120046 4.807277 43 1 0 5.603794 6.363902 4.908963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228471 0.000000 3 F 5.950591 5.303856 0.000000 4 O 2.854390 4.920582 4.232121 0.000000 5 H 3.745885 5.078780 4.343250 0.978016 0.000000 6 N 7.611261 6.969472 4.047648 4.816623 4.108395 7 N 5.598052 5.956223 4.027216 2.744896 1.927709 8 N 5.648611 6.165712 2.987348 2.949670 2.510125 9 N 2.566248 5.587189 5.272657 4.211310 5.162832 10 N 9.354084 11.583886 12.167556 11.763937 12.726618 11 C 6.850020 6.455333 4.488436 4.014747 3.157101 12 C 6.914205 6.765989 3.022607 4.249017 3.759433 13 C 4.685927 6.135611 2.785955 2.416374 2.488789 14 C 3.358818 4.913289 2.985718 1.375207 1.905505 15 C 3.723408 3.689830 2.415123 2.490184 2.933924 16 C 3.612258 2.338420 3.611567 2.802332 3.143166 17 C 4.723003 1.343215 4.000011 4.126660 4.357125 18 C 5.640476 2.402911 3.561379 5.045276 5.310723 19 C 5.841318 3.592407 2.339892 4.874623 5.120014 20 C 5.124037 4.060786 1.350449 3.804003 4.058706 21 C 2.868270 4.871798 3.226402 2.398683 3.203570 22 C 1.742228 5.013262 4.640093 2.912948 3.868755 23 C 1.714196 6.004424 7.031336 4.523100 5.440832 24 C 2.542474 6.113719 6.599131 4.952431 5.915340 25 C 3.988977 7.097650 7.631183 6.409299 7.373587 26 C 4.704854 8.064062 8.979232 7.375099 8.331322 27 C 6.080097 9.111246 10.010572 8.709551 9.670592 28 C 6.765940 9.304947 9.876306 9.180386 10.144124 29 C 6.299484 8.492311 8.674906 8.434117 9.383754 30 C 4.982984 7.359485 7.469337 7.048864 7.997746 31 C 8.196721 10.547269 11.126961 10.608472 11.571627 32 H 7.363219 6.708841 5.453297 4.593671 3.651290 33 H 7.417436 7.262111 2.767175 4.940258 4.603738 34 H 3.020716 2.591199 4.492903 2.425330 2.778136 35 H 6.284621 2.660849 4.490306 6.026045 6.335021 36 H 3.733012 5.617674 2.997751 3.325844 4.055210 37 H 2.445793 6.605380 8.070467 5.293641 6.157275 38 H 4.432119 8.173940 9.336194 7.230797 8.160585 39 H 6.776666 9.925354 11.031995 9.501244 10.452836 40 H 7.123161 8.895855 8.799689 9.049853 9.978341 41 H 4.920463 6.860593 6.531159 6.602168 7.519027 42 H 5.269990 6.508339 2.254662 3.352163 3.524779 43 H 4.697986 6.961974 3.828265 2.595740 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173341 6.618576 6.149645 0.000000 10 N 15.666124 14.235513 13.682911 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805131 15.400703 12 C 1.323167 2.200120 1.340179 7.188396 14.596593 13 C 3.609618 2.432534 1.452940 4.917621 12.381927 14 C 4.478351 2.869641 2.437465 3.778631 11.382372 15 C 4.910969 3.726990 3.281245 3.577896 10.926564 16 C 5.526698 4.201872 4.193121 3.978223 11.036180 17 C 6.100644 5.144119 5.121239 4.764461 11.226572 18 C 6.362676 5.813248 5.490799 5.029022 11.068864 19 C 5.631272 5.336058 4.736707 4.990888 11.295142 20 C 4.745819 4.253238 3.528895 4.469129 11.370693 21 C 5.770392 4.327597 3.756788 2.409107 9.955502 22 C 7.078237 5.392278 5.045499 1.301669 8.877460 23 C 9.190061 7.256637 7.183272 2.307292 7.767111 24 C 9.293234 7.566119 7.257006 1.377055 6.865374 25 C 10.618421 8.979257 8.586952 2.459699 5.389593 26 C 11.799286 10.040437 9.745719 3.737191 4.831677 27 C 13.031529 11.342202 10.983327 4.876923 3.509229 28 C 13.201561 11.689188 11.194516 5.074809 2.595169 29 C 12.166217 10.800928 10.209800 4.230106 3.509801 30 C 10.840769 9.427494 8.869337 2.846609 4.832445 31 C 14.558935 13.095018 12.565336 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146890 33 H 2.151106 3.228110 2.128627 7.335949 14.520215 34 H 5.849468 4.196325 4.458588 4.074389 11.136504 35 H 7.391643 6.893288 6.574810 5.479061 10.801010 36 H 6.017837 4.873643 4.030566 2.576295 9.735610 37 H 10.051811 8.035423 8.076328 3.350236 7.729772 38 H 11.846156 9.956012 9.789014 4.091130 5.632954 39 H 13.942807 12.180177 11.882099 5.839034 3.491948 40 H 12.479170 11.273894 10.588499 4.862949 3.493082 41 H 10.062334 8.801783 8.150155 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966926 12.171455 43 H 4.155961 2.792341 2.085205 5.149538 12.512072 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612655 1.517839 0.000000 15 C 4.645636 4.114306 2.695745 1.577388 0.000000 16 C 5.022726 5.027741 3.891036 2.589656 1.476471 17 C 5.728341 5.713257 4.984772 3.826576 2.448481 18 C 6.292914 5.846757 5.306314 4.376082 2.812364 19 C 5.791590 4.944930 4.520747 3.905632 2.442101 20 C 4.865332 3.896875 3.187935 2.689686 1.467322 21 C 5.470356 4.785870 2.599133 1.467167 1.586473 22 C 6.606362 6.171984 3.887748 2.619464 2.679734 23 C 8.505351 8.404686 6.089231 4.792606 4.887782 24 C 8.791702 8.375987 6.050788 4.834704 4.713030 25 C 10.189127 9.646968 7.336454 6.189840 5.937995 26 C 11.279898 10.865244 8.500216 7.333213 7.179263 27 C 12.569535 12.058003 9.711214 8.584657 8.344798 28 C 12.872747 12.166297 9.906928 8.852476 8.463103 29 C 11.938171 11.099418 8.935705 7.939738 7.447841 30 C 10.575019 9.796139 7.606977 6.570266 6.118741 31 C 14.267808 13.502743 11.268992 10.247555 9.817103 32 H 1.080241 3.137409 4.463141 4.870754 5.412247 33 H 3.151316 1.079551 2.875801 4.062007 4.425173 34 H 5.110740 5.455510 4.160091 2.758282 2.217626 35 H 7.344677 6.893866 6.352798 5.386285 3.812875 36 H 5.942254 4.881174 2.756778 2.175344 2.211878 37 H 9.280256 9.329170 7.031022 5.733450 5.866070 38 H 11.216781 10.978727 8.584424 7.387145 7.378666 39 H 13.423798 12.994110 10.615882 9.476087 9.294660 40 H 12.359271 11.379011 9.330756 8.420096 7.826568 41 H 9.895975 8.990340 6.913059 5.949655 5.389098 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904367 3.175884 1.092814 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439556 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741353 4.074380 3.659009 2.644538 22 C 3.098137 4.146485 4.665081 4.599599 3.857582 23 C 4.748978 5.607978 6.340022 6.639634 6.124039 24 C 4.809409 5.543650 5.970793 6.148834 5.719941 25 C 6.040935 6.588738 6.823569 7.025086 6.759304 26 C 7.158632 7.707411 8.051524 8.348673 8.088137 27 C 8.344286 8.780566 8.990170 9.289462 9.131970 28 C 8.571433 8.888152 8.870761 9.091471 9.043105 29 C 7.673003 7.947859 7.781688 7.900421 7.884201 30 C 6.366500 6.747163 6.681501 6.777213 6.654649 31 C 9.926326 10.166018 10.063067 10.287649 10.314577 32 H 5.547562 6.175062 6.865733 6.523151 5.705485 33 H 5.512925 6.113391 6.001605 4.919217 3.920745 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395216 4.393313 3.715561 2.709083 37 H 5.579853 6.384213 7.203230 7.608193 7.135643 38 H 7.262650 7.902414 8.425971 8.776097 8.434437 39 H 9.230069 9.676661 9.957088 10.306639 10.140553 40 H 8.130091 8.300132 7.947009 7.990556 8.072037 41 H 5.773676 6.113728 5.893185 5.864602 5.763508 42 H 4.309151 5.251119 5.278717 4.281636 2.975032 43 H 4.676244 5.872684 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508344 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209110 4.270228 2.794424 29 C 6.492884 5.521988 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486315 1.400062 31 C 8.829851 7.727397 6.620196 5.705426 4.229638 32 H 6.295442 7.319362 9.048544 9.453892 10.879168 33 H 5.003014 6.456215 8.792540 8.603233 9.779519 34 H 2.953479 3.063034 4.299735 4.663306 5.987370 35 H 4.923416 5.325351 6.754666 6.300173 6.963847 36 H 1.085130 2.130257 4.480271 3.914132 4.953273 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737434 2.738097 2.162748 39 H 8.220320 6.865122 5.070724 4.653151 3.404464 40 H 6.953958 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485940 6.219236 7.373013 43 H 3.082917 4.120039 6.095583 6.159884 7.451857 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912833 13.227971 13.598340 12.712987 11.340645 33 H 11.050878 12.175495 12.169774 11.034497 9.786390 34 H 6.960554 8.219218 8.620582 7.867117 6.541929 35 H 8.145448 8.963286 8.751300 7.671538 6.704306 36 H 6.255145 7.325404 7.327902 6.258891 4.971218 37 H 2.922555 4.252531 5.282348 5.303579 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613460 9.736067 9.783898 8.717528 7.449426 43 H 8.518497 9.747281 10.032375 9.151066 7.833122 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458527 4.166984 0.000000 34 H 10.006988 5.504083 6.080881 0.000000 35 H 9.853168 7.879700 6.995922 4.191210 0.000000 36 H 8.646038 6.865140 4.864157 3.963009 5.178559 37 H 6.621968 9.745318 9.770888 5.004847 7.558339 38 H 4.582937 11.781742 11.257359 6.905180 8.589685 39 H 2.675690 14.045568 13.147773 9.024577 9.917528 40 H 2.676309 13.174798 11.220714 8.448226 7.758657 41 H 4.595884 10.705691 8.914608 6.104881 5.946256 42 H 11.092761 5.195701 2.573314 4.785296 6.272448 43 H 11.397357 4.810912 3.530612 4.753896 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591473 2.279708 0.000000 39 H 8.314140 4.705903 2.453791 0.000000 40 H 6.590729 6.321172 4.956572 4.303199 0.000000 41 H 4.194833 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491308 8.824398 10.690170 8.997784 43 H 3.227706 6.971434 8.519130 10.597554 9.609811 41 42 43 41 H 0.000000 42 H 6.657777 0.000000 43 H 7.235666 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258671 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795372274 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8453890387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2502 1723. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001486 -0.000000382 -0.000000065 2 9 -0.000000262 -0.000001644 0.000000135 3 9 -0.000001195 0.000001219 0.000000081 4 8 0.000001091 0.000000547 0.000000060 5 1 0.000001136 0.000000876 -0.000000134 6 7 -0.000000278 0.000002308 -0.000000168 7 7 0.000000824 0.000001509 -0.000000078 8 7 0.000000241 0.000001764 -0.000000150 9 7 0.000000073 -0.000000075 0.000000059 10 7 -0.000001151 -0.000001875 0.000000179 11 6 0.000000981 0.000001533 0.000000027 12 6 0.000000004 0.000001783 -0.000000049 13 6 0.000000209 0.000001758 -0.000000062 14 6 0.000000227 0.000000797 0.000000023 15 6 -0.000000108 0.000000267 -0.000000157 16 6 -0.000000023 -0.000000410 -0.000000052 17 6 -0.000000499 -0.000001038 0.000000045 18 6 -0.000001254 -0.000000817 0.000000245 19 6 -0.000001485 -0.000000028 0.000000172 20 6 -0.000001153 0.000000294 0.000000027 21 6 -0.000000057 0.000000543 -0.000000005 22 6 0.000000405 0.000000054 -0.000000022 23 6 0.000001044 -0.000000644 -0.000000234 24 6 0.000000683 -0.000000659 -0.000000001 25 6 0.000000252 -0.000000868 0.000000012 26 6 0.000000728 -0.000001280 -0.000000024 27 6 0.000000283 -0.000001319 0.000000072 28 6 -0.000000484 -0.000001418 0.000000125 29 6 -0.000000912 -0.000001103 0.000000236 30 6 -0.000000606 -0.000000794 0.000000056 31 6 -0.000000534 -0.000001919 -0.000000245 32 1 0.000001030 0.000001469 -0.000000079 33 1 -0.000000714 0.000002340 0.000000055 34 1 0.000000608 -0.000000619 -0.000000050 35 1 -0.000001624 -0.000001368 0.000000184 36 1 -0.000000424 0.000000900 0.000000048 37 1 0.000001585 -0.000001021 -0.000000178 38 1 0.000001239 -0.000001279 -0.000000121 39 1 0.000000683 -0.000001763 -0.000000105 40 1 -0.000001504 -0.000001060 0.000000116 41 1 -0.000000912 -0.000000535 0.000000093 42 1 -0.000000316 0.000001898 0.000000028 43 1 0.000000679 0.000002054 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000111 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 124 203 DE= 4.55D-13 DEPred=-1.69D-11 R=-2.68D-02 Trust test=-2.68D-02 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00424 0.00712 0.00891 0.01149 0.01301 Eigenvalues --- 0.01351 0.01621 0.01640 0.01772 0.01831 Eigenvalues --- 0.01892 0.01959 0.02063 0.02086 0.02105 Eigenvalues --- 0.02139 0.02158 0.02168 0.02203 0.02213 Eigenvalues --- 0.02241 0.02260 0.02294 0.02417 0.02466 Eigenvalues --- 0.02533 0.02604 0.02667 0.02699 0.03015 Eigenvalues --- 0.03574 0.04960 0.05265 0.05473 0.05801 Eigenvalues --- 0.05918 0.06477 0.06793 0.07291 0.07880 Eigenvalues --- 0.08307 0.09017 0.09168 0.10353 0.12807 Eigenvalues --- 0.13373 0.14955 0.15756 0.15875 0.15972 Eigenvalues --- 0.16001 0.16007 0.16018 0.16058 0.16102 Eigenvalues --- 0.16753 0.17906 0.18432 0.20203 0.21366 Eigenvalues --- 0.21979 0.22549 0.22876 0.23157 0.23908 Eigenvalues --- 0.24273 0.24394 0.24601 0.25002 0.25024 Eigenvalues --- 0.25728 0.25888 0.26099 0.27320 0.28352 Eigenvalues --- 0.29307 0.30091 0.30948 0.31311 0.32458 Eigenvalues --- 0.33120 0.33461 0.34426 0.34847 0.35029 Eigenvalues --- 0.35090 0.35241 0.35322 0.35400 0.35426 Eigenvalues --- 0.35486 0.35549 0.35692 0.35794 0.35984 Eigenvalues --- 0.36032 0.36151 0.36754 0.40766 0.41862 Eigenvalues --- 0.42583 0.42780 0.43502 0.45869 0.46623 Eigenvalues --- 0.46748 0.47874 0.48480 0.48679 0.49979 Eigenvalues --- 0.50681 0.51385 0.52066 0.52578 0.54240 Eigenvalues --- 0.54912 0.56961 0.58114 0.58692 0.61360 Eigenvalues --- 0.64836 0.67760 1.28612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.17671425D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.23598762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 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0.00001 0.00001 -2.06379 D59 -0.23623 0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57342 0.00000 0.00000 0.00001 0.00001 -2.57341 D61 2.28089 -0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 0.00000 0.00000 -0.00000 -0.00000 2.79425 D74 -0.24736 0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 0.00001 0.00001 -0.05143 D76 3.07329 0.00000 0.00000 0.00001 0.00001 3.07330 D77 1.28509 0.00000 0.00000 0.00000 0.00000 1.28509 D78 -1.87337 0.00000 0.00000 0.00001 0.00001 -1.87336 D79 -2.66927 -0.00000 0.00000 0.00000 0.00000 -2.66926 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12201 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 -0.00000 -0.00000 -2.95250 D86 0.18969 -0.00000 0.00000 0.00000 0.00000 0.18969 D87 0.19964 0.00000 0.00000 0.00000 0.00000 0.19964 D88 -2.94135 0.00000 0.00000 0.00001 0.00001 -2.94134 D89 -3.13200 0.00000 0.00000 0.00001 0.00001 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.300053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727212 5.241090 7.313612 2 9 0 -1.081364 8.017142 3.886912 3 9 0 3.942443 9.708331 4.066140 4 8 0 3.113870 5.632731 4.849607 5 1 0 3.282130 5.418398 3.910317 6 7 0 5.206252 7.486938 0.927397 7 7 0 4.349423 6.049168 2.434145 8 7 0 4.957290 7.084204 3.061987 9 7 0 2.067190 7.504671 8.473890 10 7 0 -0.540589 9.411107 15.373816 11 6 0 4.522832 6.339678 1.157282 12 6 0 5.457088 7.928636 2.149181 13 6 0 4.960865 7.154026 4.513244 14 6 0 3.562653 6.916481 5.053996 15 6 0 2.450275 8.030524 4.955646 16 6 0 1.092423 7.559616 4.617341 17 6 0 0.153109 8.435555 4.211305 18 6 0 0.395679 9.854133 4.353588 19 6 0 1.685390 10.264654 4.333175 20 6 0 2.693466 9.394606 4.472767 21 6 0 3.119547 7.537866 6.307039 22 6 0 2.338265 6.871696 7.369262 23 6 0 1.066922 5.465431 8.879548 24 6 0 1.346009 6.720202 9.346119 25 6 0 0.942469 7.281830 10.650002 26 6 0 0.409304 6.470508 11.659563 27 6 0 0.024134 7.012984 12.874861 28 6 0 0.174528 8.386491 13.099246 29 6 0 0.712710 9.206915 12.101776 30 6 0 1.092270 8.653150 10.889199 31 6 0 -0.220869 8.953117 14.357194 32 1 0 4.143358 5.700706 0.373296 33 1 0 5.982896 8.833421 2.414361 34 1 0 0.856109 6.508073 4.713485 35 1 0 -0.443185 10.491876 4.627541 36 1 0 3.765448 8.310121 6.711936 37 1 0 0.508858 4.673441 9.356965 38 1 0 0.301167 5.402505 11.506942 39 1 0 -0.386382 6.377576 13.651144 40 1 0 0.829844 10.270148 12.277756 41 1 0 1.509411 9.282302 10.112206 42 1 0 5.360751 8.120046 4.807261 43 1 0 5.603799 6.363903 4.908949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228464 0.000000 3 F 5.950594 5.303856 0.000000 4 O 2.854387 4.920588 4.232124 0.000000 5 H 3.745881 5.078789 4.343250 0.978016 0.000000 6 N 7.611261 6.969502 4.047655 4.816625 4.108396 7 N 5.598051 5.956249 4.027222 2.744898 1.927711 8 N 5.648610 6.165729 2.987354 2.949670 2.510126 9 N 2.566248 5.587163 5.272660 4.211309 5.162830 10 N 9.354083 11.583806 12.167558 11.763936 12.726615 11 C 6.850021 6.455368 4.488444 4.014749 3.157103 12 C 6.914205 6.766011 3.022614 4.249018 3.759434 13 C 4.685925 6.135617 2.785957 2.416375 2.488791 14 C 3.358816 4.913291 2.985720 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933923 16 C 3.612257 2.338420 3.611566 2.802335 3.143169 17 C 4.722998 1.343215 4.000010 4.126664 4.357132 18 C 5.640469 2.402911 3.561379 5.045279 5.310728 19 C 5.841314 3.592407 2.339892 4.874625 5.120018 20 C 5.124036 4.060786 1.350449 3.804005 4.058707 21 C 2.868269 4.871794 3.226407 2.398683 3.203569 22 C 1.742228 5.013249 4.640097 2.912947 3.868754 23 C 1.714196 6.004396 7.031338 4.523097 5.440828 24 C 2.542474 6.113685 6.599134 4.952429 5.915337 25 C 3.988977 7.097603 7.631185 6.409297 7.373584 26 C 4.704853 8.064011 8.979234 7.375097 8.331320 27 C 6.080096 9.111185 10.010574 8.709550 9.670589 28 C 6.765939 9.304879 9.876307 9.180385 10.144121 29 C 6.299484 8.492247 8.674908 8.434116 9.383751 30 C 4.982984 7.359430 7.469339 7.048863 7.997744 31 C 8.196720 10.547194 11.126963 10.608471 11.571624 32 H 7.363220 6.708882 5.453304 4.593673 3.651292 33 H 7.417436 7.262127 2.767181 4.940258 4.603739 34 H 3.020716 2.591200 4.492902 2.425332 2.778137 35 H 6.284613 2.660848 4.490306 6.026047 6.335026 36 H 3.733011 5.617667 2.997758 3.325844 4.055210 37 H 2.445793 6.605348 8.070468 5.293638 6.157270 38 H 4.432118 8.173896 9.336196 7.230796 8.160582 39 H 6.776665 9.925291 11.031997 9.501243 10.452833 40 H 7.123161 8.895787 8.799690 9.049852 9.978338 41 H 4.920464 6.860542 6.531161 6.602167 7.519024 42 H 5.269989 6.508339 2.254663 3.352163 3.524780 43 H 4.697983 6.961980 3.828267 2.595743 2.698406 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173345 6.618579 6.149647 0.000000 10 N 15.666130 14.235517 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805135 15.400706 12 C 1.323167 2.200120 1.340179 7.188400 14.596603 13 C 3.609618 2.432535 1.452941 4.917623 12.381940 14 C 4.478354 2.869644 2.437467 3.778631 11.382375 15 C 4.910976 3.726997 3.281249 3.577892 10.926552 16 C 5.526713 4.201886 4.193130 3.978211 11.036146 17 C 6.100670 5.144141 5.121253 4.764438 11.226512 18 C 6.362705 5.813271 5.490814 5.028997 11.068799 19 C 5.631296 5.336076 4.736720 4.990871 11.295100 20 C 4.745833 4.253249 3.528903 4.469123 11.370676 21 C 5.770397 4.327600 3.756790 2.409107 9.955505 22 C 7.078241 5.392280 5.045500 1.301669 8.877460 23 C 9.190062 7.256637 7.183272 2.307292 7.767109 24 C 9.293237 7.566120 7.257008 1.377055 6.865374 25 C 10.618425 8.979259 8.586956 2.459699 5.389593 26 C 11.799290 10.040439 9.745723 3.737191 4.831676 27 C 13.031534 11.342205 10.983333 4.876923 3.509229 28 C 13.201566 11.689192 11.194523 5.074810 2.595169 29 C 12.166223 10.800932 10.209806 4.230107 3.509801 30 C 10.840775 9.427497 8.869342 2.846610 4.832445 31 C 14.558941 13.095021 12.565344 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554788 16.146890 33 H 2.151106 3.228110 2.128626 7.335954 14.520229 34 H 5.849477 4.196335 4.458594 4.074379 11.136473 35 H 7.391675 6.893311 6.574824 5.479030 10.800925 36 H 6.017843 4.873646 4.030569 2.576298 9.735620 37 H 10.051810 8.035422 8.076328 3.350236 7.729768 38 H 11.846159 9.956013 9.789017 4.091130 5.632954 39 H 13.942811 12.180179 11.882105 5.839035 3.491947 40 H 12.479177 11.273899 10.588506 4.862951 3.493082 41 H 10.062340 8.801787 8.150160 2.480961 5.648330 42 H 3.934214 3.308021 2.069235 4.966929 12.171472 43 H 4.155960 2.792341 2.085204 5.149540 12.512091 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612657 1.517840 0.000000 15 C 4.645646 4.114311 2.695743 1.577387 0.000000 16 C 5.022744 5.027752 3.891039 2.589657 1.476471 17 C 5.728371 5.713275 4.984776 3.826578 2.448481 18 C 6.292945 5.846778 5.306316 4.376082 2.812364 19 C 5.791616 4.944949 4.520749 3.905632 2.442100 20 C 4.865347 3.896886 3.187936 2.689687 1.467322 21 C 5.470362 4.785874 2.599132 1.467167 1.586474 22 C 6.606365 6.171987 3.887747 2.619463 2.679733 23 C 8.505351 8.404688 6.089232 4.792605 4.887778 24 C 8.791704 8.375990 6.050791 4.834704 4.713025 25 C 10.189130 9.646974 7.336459 6.189841 5.937988 26 C 11.279900 10.865249 8.500223 7.333214 7.179256 27 C 12.569537 12.058011 9.711222 8.584658 8.344789 28 C 12.872750 12.166306 9.906938 8.852478 8.463093 29 C 11.938175 11.099426 8.935714 7.939740 7.447831 30 C 10.575023 9.796146 7.606984 6.570267 6.118732 31 C 14.267811 13.502753 11.269003 10.247557 9.817091 32 H 1.080241 3.137408 4.463141 4.870758 5.412257 33 H 3.151315 1.079551 2.875800 4.062008 4.425177 34 H 5.110753 5.455517 4.160093 2.758283 2.217626 35 H 7.344710 6.893888 6.352799 5.386283 3.812875 36 H 5.942260 4.881179 2.756777 2.175344 2.211879 37 H 9.280255 9.329171 7.031024 5.733449 5.866064 38 H 11.216782 10.978732 8.584429 7.387146 7.378660 39 H 13.423800 12.994118 10.615891 9.476089 9.294651 40 H 12.359276 11.379020 9.330766 8.420098 7.826558 41 H 9.895979 8.990347 6.913065 5.949656 5.389089 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904366 3.175883 1.092813 2.119590 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639087 3.741349 4.074374 3.659005 2.644538 22 C 3.098132 4.146474 4.665069 4.599591 3.857581 23 C 4.748965 5.607957 6.339999 6.639619 6.124033 24 C 4.809394 5.543623 5.970765 6.148815 5.719934 25 C 6.040915 6.588701 6.823530 7.025060 6.759293 26 C 7.158611 7.707373 8.051484 8.348647 8.088127 27 C 8.344261 8.780520 8.990121 9.289431 9.131957 28 C 8.571404 8.888102 8.870706 9.091435 9.043091 29 C 7.672975 7.947809 7.781634 7.900385 7.884187 30 C 6.366476 6.747120 6.681453 6.777181 6.654637 31 C 9.926294 10.165962 10.063006 10.287609 10.314561 32 H 5.547583 6.175096 6.865769 6.523180 5.705502 33 H 5.512933 6.113405 6.001621 4.919231 3.920754 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395211 4.393305 3.715554 2.709083 37 H 5.579838 6.384189 7.203205 7.608177 7.135636 38 H 7.262632 7.902381 8.425936 8.776075 8.434429 39 H 9.230043 9.676615 9.957039 10.306608 10.140540 40 H 8.130061 8.300080 7.946950 7.990517 8.072021 41 H 5.773653 6.113687 5.893139 5.864571 5.763496 42 H 4.309150 5.251118 5.278714 4.281633 2.975029 43 H 4.676246 5.872688 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137154 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295448 7.319366 9.048543 9.453894 10.879170 33 H 5.003017 6.456218 8.792542 8.603237 9.779525 34 H 2.953479 3.063030 4.299723 4.663293 5.987352 35 H 4.923408 5.325336 6.754638 6.300137 6.963797 36 H 1.085130 2.130257 4.480272 3.914135 4.953277 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288245 4.840318 2.737433 2.738096 2.162747 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758851 4.154232 6.485943 6.219240 7.373020 43 H 3.082914 4.120038 6.095585 6.159887 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912833 13.227971 13.598341 12.712989 11.340648 33 H 11.050885 12.175504 12.169785 11.034508 9.786399 34 H 6.960535 8.219195 8.620556 7.867093 6.541908 35 H 8.145396 8.963223 8.751228 7.671467 6.704244 36 H 6.255149 7.325410 7.327910 6.258900 4.971225 37 H 2.922554 4.252529 5.282346 5.303576 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613468 9.736078 9.783911 8.717540 7.449436 43 H 8.518506 9.747293 10.032389 9.151078 7.833131 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458539 4.166984 0.000000 34 H 10.006959 5.504098 6.080885 0.000000 35 H 9.853088 7.879740 6.995939 4.191210 0.000000 36 H 8.646047 6.865145 4.864162 3.963008 5.178547 37 H 6.621964 9.745316 9.770889 5.004834 7.558308 38 H 4.582936 11.781742 11.257364 6.905164 8.589640 39 H 2.675690 14.045567 13.147782 9.024553 9.917465 40 H 2.676309 13.174800 11.220726 8.448201 7.758580 41 H 4.595884 10.705694 8.914616 6.104862 5.946197 42 H 11.092777 5.195700 2.573313 4.785295 6.272443 43 H 11.397374 4.810911 3.530610 4.753899 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591476 2.279708 0.000000 39 H 8.314147 4.705901 2.453791 0.000000 40 H 6.590739 6.321169 4.956572 4.303199 0.000000 41 H 4.194840 4.776305 4.296273 4.955355 2.475330 42 H 2.491767 7.491311 8.824405 10.690182 8.997797 43 H 3.227702 6.971437 8.519137 10.597568 9.609824 41 42 43 41 H 0.000000 42 H 6.657785 0.000000 43 H 7.235673 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798517877 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457035992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000014 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3228 3102. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001250 -0.000000214 -0.000000133 2 9 -0.000000243 -0.000001677 -0.000000049 3 9 -0.000001197 0.000001112 0.000000141 4 8 0.000001087 0.000000704 -0.000000195 5 1 0.000001244 0.000000738 -0.000000089 6 7 0.000000138 0.000001889 0.000000041 7 7 0.000000875 0.000001448 -0.000000110 8 7 0.000000263 0.000001779 0.000000032 9 7 0.000000086 -0.000000181 -0.000000012 10 7 -0.000000834 -0.000002019 0.000000064 11 6 0.000000538 0.000001643 -0.000000141 12 6 -0.000000273 0.000002213 0.000000042 13 6 0.000000247 0.000001672 -0.000000021 14 6 0.000000459 0.000000864 -0.000000057 15 6 -0.000000360 0.000000308 0.000000167 16 6 0.000000029 -0.000000523 0.000000074 17 6 -0.000000467 -0.000000945 0.000000053 18 6 -0.000001316 -0.000000880 -0.000000016 19 6 -0.000001533 -0.000000191 0.000000099 20 6 -0.000000928 0.000000464 0.000000186 21 6 0.000000066 0.000000600 -0.000000061 22 6 0.000000340 0.000000107 -0.000000073 23 6 0.000001268 -0.000000758 -0.000000035 24 6 0.000000370 -0.000000536 -0.000000067 25 6 0.000000138 -0.000000884 -0.000000030 26 6 0.000000579 -0.000001206 -0.000000089 27 6 0.000000393 -0.000001695 -0.000000078 28 6 -0.000000353 -0.000001461 -0.000000024 29 6 -0.000000839 -0.000001026 -0.000000044 30 6 -0.000000555 -0.000000824 0.000000055 31 6 -0.000000921 -0.000001553 0.000000361 32 1 0.000001018 0.000001444 -0.000000120 33 1 -0.000000719 0.000002384 0.000000050 34 1 0.000000591 -0.000000612 -0.000000045 35 1 -0.000001643 -0.000001328 0.000000126 36 1 -0.000000398 0.000000899 0.000000022 37 1 0.000001684 -0.000001071 -0.000000129 38 1 0.000001237 -0.000001269 -0.000000093 39 1 0.000000725 -0.000001790 -0.000000014 40 1 -0.000001455 -0.000001003 0.000000170 41 1 -0.000000957 -0.000000532 0.000000096 42 1 -0.000000302 0.000001890 0.000000010 43 1 0.000000670 0.000002020 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000095 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 124 204 DE= 1.68D-11 DEPred=-2.30D-11 R=-7.32D-01 Trust test=-7.32D-01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00425 0.00715 0.00885 0.01146 0.01281 Eigenvalues --- 0.01315 0.01618 0.01642 0.01777 0.01831 Eigenvalues --- 0.01893 0.01958 0.02055 0.02087 0.02105 Eigenvalues --- 0.02139 0.02158 0.02168 0.02203 0.02213 Eigenvalues --- 0.02240 0.02254 0.02292 0.02395 0.02464 Eigenvalues --- 0.02532 0.02600 0.02632 0.02703 0.03033 Eigenvalues --- 0.03558 0.04662 0.05218 0.05460 0.05725 Eigenvalues --- 0.05969 0.06288 0.06770 0.07322 0.07932 Eigenvalues --- 0.08363 0.09137 0.09314 0.10406 0.12790 Eigenvalues --- 0.13388 0.14990 0.15770 0.15875 0.15973 Eigenvalues --- 0.16001 0.16006 0.16019 0.16059 0.16103 Eigenvalues --- 0.16790 0.17916 0.18398 0.20282 0.21350 Eigenvalues --- 0.21980 0.22552 0.22877 0.23153 0.23906 Eigenvalues --- 0.24278 0.24415 0.24603 0.25004 0.25018 Eigenvalues --- 0.25751 0.25890 0.26103 0.27346 0.28385 Eigenvalues --- 0.29312 0.30081 0.30924 0.31297 0.32464 Eigenvalues --- 0.33145 0.33442 0.34427 0.34844 0.35032 Eigenvalues --- 0.35087 0.35241 0.35320 0.35401 0.35426 Eigenvalues --- 0.35485 0.35549 0.35692 0.35794 0.35985 Eigenvalues --- 0.36043 0.36148 0.36751 0.40804 0.41769 Eigenvalues --- 0.42585 0.42770 0.43491 0.45866 0.46625 Eigenvalues --- 0.46782 0.47872 0.48483 0.48680 0.49981 Eigenvalues --- 0.50694 0.51403 0.52088 0.52578 0.54248 Eigenvalues --- 0.54917 0.56961 0.58132 0.58831 0.61369 Eigenvalues --- 0.64830 0.67866 1.28597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.90598242D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.25288061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.604855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727189 5.241096 7.313609 2 9 0 -1.081353 8.017124 3.886848 3 9 0 3.942447 9.708329 4.066153 4 8 0 3.113867 5.632733 4.849611 5 1 0 3.282134 5.418398 3.910323 6 7 0 5.206259 7.486948 0.927413 7 7 0 4.349423 6.049176 2.434155 8 7 0 4.957291 7.084209 3.062001 9 7 0 2.067171 7.504676 8.473889 10 7 0 -0.540538 9.411096 15.373845 11 6 0 4.522834 6.339690 1.157294 12 6 0 5.457092 7.928644 2.149199 13 6 0 4.960862 7.154027 4.513258 14 6 0 3.562647 6.916483 5.054002 15 6 0 2.450267 8.030525 4.955642 16 6 0 1.092422 7.559612 4.617321 17 6 0 0.153113 8.435544 4.211259 18 6 0 0.395677 9.854124 4.353531 19 6 0 1.685387 10.264648 4.333138 20 6 0 2.693464 9.394604 4.472757 21 6 0 3.119530 7.537871 6.307040 22 6 0 2.338244 6.871701 7.369260 23 6 0 1.066906 5.465435 8.879549 24 6 0 1.345992 6.720206 9.346120 25 6 0 0.942462 7.281831 10.650006 26 6 0 0.409299 6.470509 11.659569 27 6 0 0.024144 7.012981 12.874872 28 6 0 0.174547 8.386486 13.099262 29 6 0 0.712724 9.206911 12.101790 30 6 0 1.092271 8.653149 10.889207 31 6 0 -0.220833 8.953109 14.357217 32 1 0 4.143361 5.700720 0.373304 33 1 0 5.982900 8.833428 2.414382 34 1 0 0.856108 6.508069 4.713472 35 1 0 -0.443193 10.491868 4.627462 36 1 0 3.765428 8.310127 6.711939 37 1 0 0.508847 4.673443 9.356968 38 1 0 0.301156 5.402506 11.506944 39 1 0 -0.386368 6.377572 13.651157 40 1 0 0.829866 10.270143 12.277774 41 1 0 1.509410 9.282302 10.112214 42 1 0 5.360749 8.120045 4.807280 43 1 0 5.603793 6.363901 4.908964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228474 0.000000 3 F 5.950589 5.303857 0.000000 4 O 2.854390 4.920580 4.232120 0.000000 5 H 3.745884 5.078774 4.343249 0.978016 0.000000 6 N 7.611260 6.969462 4.047646 4.816623 4.108395 7 N 5.598051 5.956213 4.027214 2.744896 1.927708 8 N 5.648610 6.165706 2.987347 2.949669 2.510125 9 N 2.566248 5.587196 5.272655 4.211310 5.162831 10 N 9.354084 11.583901 12.167556 11.763937 12.726618 11 C 6.850019 6.455321 4.488434 4.014746 3.157101 12 C 6.914204 6.765982 3.022605 4.249016 3.759433 13 C 4.685927 6.135609 2.785953 2.416374 2.488789 14 C 3.358817 4.913288 2.985716 1.375207 1.905505 15 C 3.723408 3.689830 2.415123 2.490184 2.933923 16 C 3.612259 2.338420 3.611568 2.802331 3.143164 17 C 4.723006 1.343215 4.000011 4.126658 4.357121 18 C 5.640480 2.402911 3.561380 5.045275 5.310719 19 C 5.841321 3.592408 2.339892 4.874622 5.120012 20 C 5.124037 4.060786 1.350449 3.804003 4.058705 21 C 2.868270 4.871800 3.226400 2.398683 3.203570 22 C 1.742228 5.013266 4.640091 2.912948 3.868755 23 C 1.714196 6.004432 7.031335 4.523100 5.440832 24 C 2.542474 6.113727 6.599130 4.952430 5.915339 25 C 3.988977 7.097661 7.631182 6.409298 7.373587 26 C 4.704854 8.064072 8.979231 7.375098 8.331322 27 C 6.080097 9.111257 10.010571 8.709551 9.670591 28 C 6.765940 9.304960 9.876305 9.180386 10.144123 29 C 6.299484 8.492325 8.674906 8.434117 9.383754 30 C 4.982984 7.359498 7.469336 7.048864 7.997746 31 C 8.196721 10.547284 11.126961 10.608472 11.571627 32 H 7.363218 6.708826 5.453295 4.593670 3.651290 33 H 7.417435 7.262106 2.767173 4.940258 4.603739 34 H 3.020715 2.591199 4.492904 2.425329 2.778135 35 H 6.284628 2.660848 4.490306 6.026045 6.335018 36 H 3.733012 5.617676 2.997747 3.325844 4.055210 37 H 2.445793 6.605389 8.070466 5.293641 6.157274 38 H 4.432119 8.173948 9.336192 7.230797 8.160584 39 H 6.776666 9.925365 11.031994 9.501243 10.452835 40 H 7.123162 8.895870 8.799689 9.049853 9.978341 41 H 4.920463 6.860606 6.531159 6.602169 7.519027 42 H 5.269989 6.508338 2.254661 3.352163 3.524780 43 H 4.697985 6.961971 3.828263 2.595739 2.698400 6 7 8 9 10 6 N 0.000000 7 N 2.252027 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173339 6.618575 6.149644 0.000000 10 N 15.666123 14.235512 13.682911 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805129 15.400702 12 C 1.323167 2.200120 1.340179 7.188395 14.596592 13 C 3.609618 2.432534 1.452940 4.917621 12.381927 14 C 4.478350 2.869640 2.437464 3.778630 11.382372 15 C 4.910967 3.726988 3.281244 3.577896 10.926566 16 C 5.526694 4.201867 4.193119 3.978225 11.036185 17 C 6.100635 5.144110 5.121233 4.764467 11.226584 18 C 6.362664 5.813239 5.490793 5.029031 11.068880 19 C 5.631262 5.336050 4.736702 4.990894 11.295154 20 C 4.745814 4.253233 3.528892 4.469131 11.370697 21 C 5.770390 4.327596 3.756787 2.409107 9.955503 22 C 7.078236 5.392277 5.045498 1.301669 8.877460 23 C 9.190060 7.256636 7.183271 2.307292 7.767111 24 C 9.293232 7.566117 7.257006 1.377055 6.865374 25 C 10.618420 8.979256 8.586952 2.459699 5.389593 26 C 11.799285 10.040436 9.745719 3.737191 4.831676 27 C 13.031528 11.342201 10.983326 4.876923 3.509229 28 C 13.201560 11.689187 11.194515 5.074809 2.595169 29 C 12.166216 10.800927 10.209799 4.230106 3.509801 30 C 10.840768 9.427493 8.869336 2.846609 4.832445 31 C 14.558934 13.095017 12.565336 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146889 33 H 2.151106 3.228110 2.128627 7.335948 14.520215 34 H 5.849466 4.196322 4.458587 4.074388 11.136505 35 H 7.391631 6.893278 6.574804 5.479074 10.801032 36 H 6.017836 4.873642 4.030566 2.576295 9.735610 37 H 10.051810 8.035422 8.076327 3.350236 7.729772 38 H 11.846155 9.956010 9.789013 4.091130 5.632954 39 H 13.942806 12.180176 11.882098 5.839034 3.491947 40 H 12.479169 11.273894 10.588498 4.862949 3.493083 41 H 10.062334 8.801782 8.150154 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966926 12.171455 43 H 4.155961 2.792341 2.085205 5.149539 12.512072 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054502 3.612654 1.517839 0.000000 15 C 4.645633 4.114304 2.695745 1.577389 0.000000 16 C 5.022721 5.027738 3.891036 2.589656 1.476470 17 C 5.728330 5.713250 4.984771 3.826576 2.448481 18 C 6.292901 5.846749 5.306313 4.376083 2.812364 19 C 5.791579 4.944923 4.520746 3.905632 2.442101 20 C 4.865326 3.896871 3.187934 2.689686 1.467322 21 C 5.470355 4.785868 2.599133 1.467167 1.586473 22 C 6.606360 6.171983 3.887747 2.619464 2.679734 23 C 8.505350 8.404685 6.089230 4.792606 4.887783 24 C 8.791700 8.375986 6.050788 4.834704 4.713030 25 C 10.189126 9.646967 7.336454 6.189840 5.937996 26 C 11.279896 10.865243 8.500216 7.333213 7.179264 27 C 12.569533 12.058002 9.711213 8.584656 8.344799 28 C 12.872745 12.166297 9.906928 8.852476 8.463105 29 C 11.938169 11.099417 8.935705 7.939738 7.447843 30 C 10.575018 9.796138 7.606977 6.570266 6.118742 31 C 14.267807 13.502742 11.268992 10.247555 9.817104 32 H 1.080241 3.137409 4.463141 4.870753 5.412243 33 H 3.151316 1.079551 2.875801 4.062006 4.425173 34 H 5.110738 5.455510 4.160091 2.758282 2.217626 35 H 7.344663 6.893857 6.352798 5.386286 3.812876 36 H 5.942253 4.881173 2.756778 2.175343 2.211878 37 H 9.280255 9.329169 7.031021 5.733450 5.866071 38 H 11.216779 10.978727 8.584423 7.387145 7.378666 39 H 13.423796 12.994109 10.615881 9.476087 9.294661 40 H 12.359270 11.379010 9.330756 8.420096 7.826570 41 H 9.895974 8.990339 6.913059 5.949655 5.389100 42 H 4.146585 2.666704 1.086070 2.177752 2.915635 43 H 3.904367 3.175885 1.092814 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439556 2.727922 2.346316 1.338913 0.000000 21 C 2.639089 3.741355 4.074384 3.659012 2.644538 22 C 3.098138 4.146489 4.665087 4.599603 3.857583 23 C 4.748980 5.607985 6.340030 6.639640 6.124041 24 C 4.809412 5.543658 5.970803 6.148842 5.719943 25 C 6.040939 6.588747 6.823582 7.025095 6.759306 26 C 7.158635 7.707419 8.051536 8.348682 8.088139 27 C 8.344290 8.780575 8.990183 9.289472 9.131973 28 C 8.571437 8.888164 8.870776 9.091483 9.043109 29 C 7.673007 7.947870 7.781704 7.900432 7.884205 30 C 6.366505 6.747174 6.681516 6.777224 6.654653 31 C 9.926331 10.166030 10.063083 10.287661 10.314581 32 H 5.547556 6.175049 6.865719 6.523140 5.705479 33 H 5.512924 6.113386 6.001599 4.919211 3.920743 34 H 1.082050 2.112245 3.396710 3.865779 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477882 4.395218 4.393318 3.715564 2.709083 37 H 5.579855 6.384221 7.203239 7.608199 7.135645 38 H 7.262652 7.902420 8.425981 8.776105 8.434439 39 H 9.230072 9.676671 9.957101 10.306649 10.140555 40 H 8.130096 8.300145 7.947026 7.990569 8.072041 41 H 5.773681 6.113739 5.893201 5.864614 5.763512 42 H 4.309151 5.251119 5.278718 4.281637 2.975033 43 H 4.676243 5.872683 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209110 4.270228 2.794424 29 C 6.492884 5.521988 4.950448 3.765428 2.422063 30 C 5.133214 4.137153 3.768408 2.486315 1.400062 31 C 8.829851 7.727397 6.620196 5.705426 4.229638 32 H 6.295440 7.319361 9.048543 9.453890 10.879167 33 H 5.003013 6.456215 8.792540 8.603233 9.779518 34 H 2.953478 3.063032 4.299735 4.663305 5.987370 35 H 4.923421 5.325359 6.754678 6.300187 6.963865 36 H 1.085130 2.130257 4.480271 3.914132 4.953273 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162748 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485939 6.219235 7.373013 43 H 3.082918 4.120040 6.095582 6.159884 7.451857 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720391 32 H 11.912831 13.227969 13.598338 12.712986 11.340644 33 H 11.050877 12.175494 12.169773 11.034497 9.786390 34 H 6.960554 8.219218 8.620583 7.867118 6.541930 35 H 8.145465 8.963304 8.751321 7.671560 6.704326 36 H 6.255145 7.325404 7.327902 6.258891 4.971218 37 H 2.922554 4.252531 5.282349 5.303579 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613459 9.736066 9.783897 8.717528 7.449426 43 H 8.518497 9.747281 10.032375 9.151066 7.833122 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458526 4.166985 0.000000 34 H 10.006989 5.504080 6.080881 0.000000 35 H 9.853190 7.879685 6.995915 4.191209 0.000000 36 H 8.646038 6.865138 4.864157 3.963008 5.178565 37 H 6.621968 9.745317 9.770887 5.004848 7.558352 38 H 4.582937 11.781740 11.257358 6.905179 8.589699 39 H 2.675690 14.045566 13.147772 9.024577 9.917546 40 H 2.676309 13.174797 11.220714 8.448228 7.758680 41 H 4.595884 10.705690 8.914608 6.104883 5.946278 42 H 11.092761 5.195701 2.573314 4.785296 6.272450 43 H 11.397357 4.810912 3.530612 4.753895 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591473 2.279707 0.000000 39 H 8.314140 4.705903 2.453791 0.000000 40 H 6.590729 6.321172 4.956572 4.303199 0.000000 41 H 4.194832 4.776307 4.296273 4.955355 2.475330 42 H 2.491767 7.491307 8.824398 10.690169 8.997783 43 H 3.227708 6.971432 8.519130 10.597554 9.609811 41 42 43 41 H 0.000000 42 H 6.657776 0.000000 43 H 7.235666 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258671 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795503135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454021238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000013 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001565 -0.000000430 -0.000000004 2 9 -0.000000270 -0.000001639 0.000000139 3 9 -0.000001187 0.000001260 0.000000080 4 8 0.000001089 0.000000521 0.000000125 5 1 0.000001142 0.000000912 -0.000000124 6 7 -0.000000423 0.000002407 -0.000000195 7 7 0.000000834 0.000001493 -0.000000104 8 7 0.000000204 0.000001806 -0.000000151 9 7 0.000000114 -0.000000079 0.000000085 10 7 -0.000001119 -0.000001842 0.000000222 11 6 0.000001132 0.000001504 0.000000035 12 6 0.000000113 0.000001662 -0.000000113 13 6 0.000000186 0.000001776 -0.000000053 14 6 0.000000154 0.000000783 0.000000001 15 6 -0.000000061 0.000000252 -0.000000221 16 6 -0.000000025 -0.000000391 -0.000000090 17 6 -0.000000492 -0.000001064 0.000000069 18 6 -0.000001281 -0.000000784 0.000000280 19 6 -0.000001439 -0.000000021 0.000000235 20 6 -0.000001222 0.000000269 -0.000000030 21 6 -0.000000074 0.000000534 0.000000035 22 6 0.000000359 0.000000084 -0.000000050 23 6 0.000000951 -0.000000624 -0.000000291 24 6 0.000000745 -0.000000675 0.000000015 25 6 0.000000244 -0.000000862 0.000000008 26 6 0.000000745 -0.000001301 -0.000000004 27 6 0.000000280 -0.000001277 0.000000105 28 6 -0.000000474 -0.000001393 0.000000146 29 6 -0.000000943 -0.000001108 0.000000272 30 6 -0.000000633 -0.000000789 0.000000053 31 6 -0.000000564 -0.000001993 -0.000000367 32 1 0.000001031 0.000001478 -0.000000065 33 1 -0.000000721 0.000002328 0.000000061 34 1 0.000000617 -0.000000613 -0.000000068 35 1 -0.000001621 -0.000001380 0.000000206 36 1 -0.000000428 0.000000891 0.000000050 37 1 0.000001570 -0.000001011 -0.000000189 38 1 0.000001255 -0.000001278 -0.000000115 39 1 0.000000702 -0.000001762 -0.000000112 40 1 -0.000001508 -0.000001070 0.000000107 41 1 -0.000000913 -0.000000531 0.000000088 42 1 -0.000000311 0.000001901 0.000000032 43 1 0.000000677 0.000002061 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000131 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 124 205 DE= -4.55D-11 DEPred=-2.60D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00433 0.00716 0.00892 0.01149 0.01303 Eigenvalues --- 0.01384 0.01631 0.01640 0.01776 0.01831 Eigenvalues --- 0.01892 0.01959 0.02065 0.02089 0.02105 Eigenvalues --- 0.02139 0.02159 0.02168 0.02203 0.02213 Eigenvalues --- 0.02241 0.02261 0.02295 0.02421 0.02466 Eigenvalues --- 0.02533 0.02606 0.02683 0.02710 0.03025 Eigenvalues --- 0.03573 0.05094 0.05266 0.05491 0.05784 Eigenvalues --- 0.05927 0.06456 0.06800 0.07305 0.07888 Eigenvalues --- 0.08344 0.09111 0.09221 0.10387 0.12811 Eigenvalues --- 0.13381 0.14973 0.15762 0.15875 0.15972 Eigenvalues --- 0.16001 0.16007 0.16018 0.16058 0.16102 Eigenvalues --- 0.16765 0.17910 0.18434 0.20254 0.21357 Eigenvalues --- 0.21979 0.22554 0.22877 0.23177 0.23907 Eigenvalues --- 0.24277 0.24405 0.24603 0.25005 0.25026 Eigenvalues --- 0.25743 0.25889 0.26103 0.27334 0.28374 Eigenvalues --- 0.29309 0.30086 0.30941 0.31323 0.32461 Eigenvalues --- 0.33140 0.33458 0.34426 0.34846 0.35030 Eigenvalues --- 0.35090 0.35241 0.35322 0.35400 0.35426 Eigenvalues --- 0.35488 0.35549 0.35694 0.35794 0.35984 Eigenvalues --- 0.36037 0.36151 0.36760 0.40777 0.41842 Eigenvalues --- 0.42585 0.42818 0.43506 0.45870 0.46631 Eigenvalues --- 0.46760 0.47874 0.48482 0.48683 0.49980 Eigenvalues --- 0.50683 0.51398 0.52082 0.52578 0.54258 Eigenvalues --- 0.54914 0.56962 0.58139 0.58769 0.61367 Eigenvalues --- 0.64841 0.67814 1.28616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.07670818D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.33214617D-03 Quartic linear search produced a step of -0.18194. Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 -0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 -0.00000 0.00001 0.00001 2.98084 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 -0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 -0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 -0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 -0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 -0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55423 -0.00000 -0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 -0.00000 0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 -0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 -0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 0.00000 -0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 -0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 -0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 -0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 -0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 -0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 -0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 -0.00000 0.00000 0.00000 2.00836 A24 2.11400 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0.00001 3.13209 D3 -0.00751 -0.00000 -0.00000 -0.00000 -0.00000 -0.00751 D4 3.12303 -0.00000 -0.00000 -0.00000 -0.00000 3.12303 D5 -0.84906 -0.00000 -0.00000 -0.00000 -0.00000 -0.84907 D6 1.67923 0.00000 -0.00000 -0.00000 -0.00000 1.67923 D7 2.90126 -0.00000 0.00000 -0.00000 -0.00000 2.90126 D8 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D9 3.13452 0.00000 0.00000 0.00000 0.00000 3.13452 D10 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00698 D11 -3.13265 -0.00000 -0.00000 -0.00000 -0.00000 -3.13266 D12 -0.00077 -0.00000 -0.00000 0.00000 0.00000 -0.00077 D13 3.11779 0.00000 0.00000 0.00000 0.00000 3.11780 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00415 D17 3.13557 0.00000 0.00000 0.00000 0.00000 3.13557 D18 -3.11954 0.00000 -0.00000 -0.00000 -0.00000 -3.11954 D19 0.02019 -0.00000 -0.00000 -0.00000 -0.00000 0.02018 D20 -0.84152 -0.00000 -0.00000 -0.00001 -0.00001 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1.59516 D39 -0.03266 -0.00000 0.00000 -0.00001 -0.00000 -0.03267 D40 -2.58361 -0.00000 -0.00000 0.00000 0.00000 -2.58361 D41 2.44269 0.00000 0.00000 -0.00001 -0.00000 2.44269 D42 -0.10825 -0.00000 -0.00000 0.00000 0.00000 -0.10825 D43 0.08116 -0.00000 -0.00000 0.00000 0.00000 0.08116 D44 2.67814 0.00000 -0.00000 0.00000 0.00000 2.67814 D45 -2.39967 -0.00000 -0.00000 -0.00000 -0.00000 -2.39967 D46 0.19731 0.00000 0.00000 -0.00000 -0.00000 0.19731 D47 -2.87509 -0.00000 -0.00000 0.00002 0.00002 -2.87508 D48 0.28284 -0.00000 -0.00000 0.00002 0.00002 0.28286 D49 -0.25399 -0.00000 -0.00000 0.00001 0.00001 -0.25398 D50 2.90395 0.00000 -0.00000 0.00001 0.00001 2.90396 D51 2.30982 -0.00000 -0.00000 0.00002 0.00002 2.30984 D52 -0.81543 -0.00000 -0.00000 0.00002 0.00002 -0.81541 D53 0.02045 0.00000 0.00000 -0.00003 -0.00003 0.02043 D54 3.06498 0.00000 0.00000 -0.00002 -0.00002 3.06496 D55 -2.55091 -0.00000 0.00000 -0.00002 -0.00002 -2.55093 D56 0.49362 0.00000 0.00000 -0.00001 -0.00001 0.49361 D57 1.17485 0.00000 0.00000 -0.00003 -0.00003 1.17482 D58 -2.06381 0.00000 0.00000 -0.00002 -0.00002 -2.06383 D59 -0.23623 0.00000 0.00000 -0.00001 -0.00001 -0.23623 D60 -2.57342 0.00000 0.00000 -0.00001 -0.00000 -2.57342 D61 2.28089 -0.00000 -0.00000 0.00000 0.00000 2.28090 D62 -0.05629 -0.00000 -0.00000 0.00001 0.00001 -0.05629 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 -0.00001 -0.00000 -0.20711 D65 -0.02921 0.00000 0.00000 -0.00000 -0.00000 -0.02922 D66 2.91797 -0.00000 -0.00000 -0.00001 -0.00001 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00001 -0.00001 -2.84938 D68 0.46051 -0.00000 -0.00000 -0.00000 -0.00000 0.46050 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 -0.00000 -0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 0.00000 -0.00000 0.00002 0.00002 2.79427 D74 -0.24736 -0.00000 -0.00000 0.00001 0.00001 -0.24735 D75 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-0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.386491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727212 5.241088 7.313619 2 9 0 -1.081348 8.017124 3.886861 3 9 0 3.942460 9.708332 4.066184 4 8 0 3.113865 5.632731 4.849611 5 1 0 3.282123 5.418399 3.910320 6 7 0 5.206235 7.486961 0.927403 7 7 0 4.349413 6.049179 2.434144 8 7 0 4.957282 7.084210 3.061990 9 7 0 2.067190 7.504669 8.473896 10 7 0 -0.540582 9.411108 15.373825 11 6 0 4.522816 6.339699 1.157283 12 6 0 5.457075 7.928651 2.149189 13 6 0 4.960863 7.154019 4.513248 14 6 0 3.562652 6.916479 5.054002 15 6 0 2.450272 8.030527 4.955656 16 6 0 1.092426 7.559614 4.617339 17 6 0 0.153120 8.435544 4.211267 18 6 0 0.395685 9.854124 4.353529 19 6 0 1.685396 10.264650 4.333138 20 6 0 2.693470 9.394605 4.472769 21 6 0 3.119545 7.537865 6.307044 22 6 0 2.338263 6.871694 7.369268 23 6 0 1.066926 5.465428 8.879557 24 6 0 1.346010 6.720200 9.346127 25 6 0 0.942471 7.281828 10.650009 26 6 0 0.409299 6.470509 11.659569 27 6 0 0.024132 7.012985 12.874867 28 6 0 0.174532 8.386491 13.099254 29 6 0 0.712719 9.206913 12.101785 30 6 0 1.092279 8.653147 10.889208 31 6 0 -0.220862 8.953118 14.357202 32 1 0 4.143340 5.700732 0.373293 33 1 0 5.982884 8.833434 2.414374 34 1 0 0.856107 6.508073 4.713503 35 1 0 -0.443186 10.491870 4.627455 36 1 0 3.765447 8.310118 6.711941 37 1 0 0.508865 4.673437 9.356976 38 1 0 0.301156 5.402506 11.506946 39 1 0 -0.386388 6.377578 13.651149 40 1 0 0.829858 10.270146 12.277766 41 1 0 1.509424 9.282298 10.112217 42 1 0 5.360759 8.120032 4.807275 43 1 0 5.603791 6.363885 4.908942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228485 0.000000 3 F 5.950582 5.303865 0.000000 4 O 2.854387 4.920572 4.232121 0.000000 5 H 3.745882 5.078760 4.343255 0.978016 0.000000 6 N 7.611261 6.969445 4.047661 4.816627 4.108400 7 N 5.598056 5.956203 4.027228 2.744902 1.927715 8 N 5.648611 6.165695 2.987354 2.949672 2.510129 9 N 2.566248 5.587199 5.272636 4.211309 5.162830 10 N 9.354083 11.583866 12.167528 11.763936 12.726615 11 C 6.850024 6.455309 4.488453 4.014752 3.157108 12 C 6.914204 6.765967 3.022614 4.249019 3.759436 13 C 4.685924 6.135603 2.785951 2.416373 2.488789 14 C 3.358815 4.913285 2.985713 1.375207 1.905505 15 C 3.723409 3.689829 2.415123 2.490186 2.933925 16 C 3.612263 2.338420 3.611572 2.802329 3.143159 17 C 4.723019 1.343215 4.000017 4.126653 4.357109 18 C 5.640497 2.402910 3.561381 5.045272 5.310708 19 C 5.841335 3.592410 2.339892 4.874622 5.120006 20 C 5.124040 4.060787 1.350449 3.804003 4.058703 21 C 2.868269 4.871804 3.226386 2.398683 3.203569 22 C 1.742228 5.013273 4.640078 2.912947 3.868754 23 C 1.714196 6.004435 7.031322 4.523098 5.440829 24 C 2.542474 6.113727 6.599112 4.952429 5.915337 25 C 3.988977 7.097653 7.631160 6.409298 7.373584 26 C 4.704854 8.064058 8.979210 7.375098 8.331321 27 C 6.080097 9.111236 10.010548 8.709551 9.670590 28 C 6.765940 9.304936 9.876279 9.180385 10.144121 29 C 6.299484 8.492305 8.674879 8.434116 9.383750 30 C 4.982984 7.359486 7.469311 7.048862 7.997743 31 C 8.196720 10.547253 11.126933 10.608471 11.571624 32 H 7.363225 6.708815 5.453317 4.593677 3.651297 33 H 7.417432 7.262090 2.767174 4.940258 4.603741 34 H 3.020708 2.591197 4.492911 2.425329 2.778137 35 H 6.284650 2.660846 4.490306 6.026044 6.335007 36 H 3.733011 5.617681 2.997726 3.325844 4.055209 37 H 2.445793 6.605389 8.070453 5.293638 6.157271 38 H 4.432119 8.173936 9.336175 7.230798 8.160584 39 H 6.776666 9.925341 11.031972 9.501244 10.452834 40 H 7.123161 8.895848 8.799659 9.049851 9.978337 41 H 4.920463 6.860599 6.531132 6.602166 7.519023 42 H 5.269986 6.508341 2.254659 3.352162 3.524780 43 H 4.697980 6.961963 3.828261 2.595735 2.698394 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173339 6.618580 6.149646 0.000000 10 N 15.666121 14.235517 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400702 12 C 1.323167 2.200121 1.340179 7.188394 14.596594 13 C 3.609618 2.432534 1.452940 4.917625 12.381941 14 C 4.478352 2.869645 2.437466 3.778630 11.382374 15 C 4.910969 3.726996 3.281248 3.577889 10.926548 16 C 5.526692 4.201871 4.193117 3.978218 11.036156 17 C 6.100618 5.144102 5.121222 4.764473 11.226559 18 C 6.362640 5.813228 5.490780 5.029045 11.068865 19 C 5.631242 5.336043 4.736692 4.990906 11.295144 20 C 4.745810 4.253236 3.528890 4.469127 11.370680 21 C 5.770390 4.327600 3.756788 2.409108 9.955505 22 C 7.078237 5.392282 5.045499 1.301669 8.877460 23 C 9.190061 7.256640 7.183273 2.307292 7.767109 24 C 9.293232 7.566122 7.257008 1.377055 6.865374 25 C 10.618419 8.979261 8.586955 2.459699 5.389593 26 C 11.799286 10.040442 9.745724 3.737192 4.831676 27 C 13.031529 11.342208 10.983332 4.876924 3.509229 28 C 13.201558 11.689193 11.194520 5.074810 2.595169 29 C 12.166212 10.800931 10.209803 4.230106 3.509801 30 C 10.840765 9.427496 8.869338 2.846609 4.832445 31 C 14.558932 13.095022 12.565341 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554786 16.146888 33 H 2.151106 3.228110 2.128626 7.335945 14.520216 34 H 5.849477 4.196337 4.458594 4.074369 11.136463 35 H 7.391604 6.893266 6.574791 5.479094 10.801018 36 H 6.017834 4.873644 4.030566 2.576298 9.735620 37 H 10.051811 8.035426 8.076329 3.350236 7.729770 38 H 11.846159 9.956018 9.789020 4.091131 5.632953 39 H 13.942807 12.180183 11.882105 5.839035 3.491947 40 H 12.479164 11.273896 10.588501 4.862949 3.493083 41 H 10.062328 8.801784 8.150154 2.480960 5.648330 42 H 3.934217 3.308021 2.069236 4.966929 12.171470 43 H 4.155960 2.792334 2.085203 5.149547 12.512101 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054506 3.612655 1.517839 0.000000 15 C 4.645641 4.114305 2.695749 1.577392 0.000000 16 C 5.022724 5.027735 3.891034 2.589655 1.476469 17 C 5.728319 5.713235 4.984766 3.826574 2.448481 18 C 6.292885 5.846729 5.306311 4.376083 2.812364 19 C 5.791567 4.944905 4.520746 3.905635 2.442104 20 C 4.865327 3.896866 3.187936 2.689687 1.467322 21 C 5.470358 4.785867 2.599134 1.467167 1.586471 22 C 6.606365 6.171983 3.887748 2.619463 2.679731 23 C 8.505354 8.404685 6.089231 4.792605 4.887778 24 C 8.791703 8.375985 6.050792 4.834703 4.713023 25 C 10.189128 9.646967 7.336460 6.189840 5.937985 26 C 11.279900 10.865245 8.500225 7.333214 7.179253 27 C 12.569537 12.058005 9.711224 8.584658 8.344786 28 C 12.872747 12.166297 9.906939 8.852477 8.463089 29 C 11.938169 11.099416 8.935714 7.939738 7.447827 30 C 10.575018 9.796136 7.606983 6.570265 6.118729 31 C 14.267807 13.502744 11.269005 10.247556 9.817087 32 H 1.080241 3.137408 4.463140 4.870758 5.412253 33 H 3.151316 1.079551 2.875801 4.062005 4.425169 34 H 5.110754 5.455516 4.160093 2.758282 2.217625 35 H 7.344644 6.893836 6.352798 5.386288 3.812876 36 H 5.942254 4.881170 2.756779 2.175343 2.211876 37 H 9.280259 9.329169 7.031022 5.733448 5.866066 38 H 11.216785 10.978730 8.584432 7.387147 7.378658 39 H 13.423801 12.994113 10.615894 9.476089 9.294648 40 H 12.359268 11.379008 9.330766 8.420096 7.826553 41 H 9.895973 8.990335 6.913064 5.949654 5.389086 42 H 4.146586 2.666706 1.086070 2.177752 2.915642 43 H 3.904361 3.175886 1.092813 2.119588 3.567150 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412431 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439556 2.727922 2.346315 1.338913 0.000000 21 C 2.639088 3.741361 4.074394 3.659022 2.644539 22 C 3.098138 4.146498 4.665102 4.599616 3.857584 23 C 4.748975 5.607991 6.340043 6.639651 6.124039 24 C 4.809403 5.543661 5.970815 6.148851 5.719939 25 C 6.040924 6.588743 6.823587 7.025100 6.759298 26 C 7.158618 7.707411 8.051537 8.348684 8.088131 27 C 8.344269 8.780562 8.990179 9.289470 9.131962 28 C 8.571414 8.888147 8.870769 9.091478 9.043095 29 C 7.672985 7.947857 7.781700 7.900430 7.884192 30 C 6.366487 6.747167 6.681518 6.777226 6.654642 31 C 9.926304 10.166009 10.063072 10.287653 10.314565 32 H 5.547562 6.175039 6.865703 6.523129 5.705482 33 H 5.512917 6.113370 6.001577 4.919191 3.920733 34 H 1.082050 2.112245 3.396709 3.865781 3.430148 35 H 3.310035 2.181116 1.088788 2.160812 3.326639 36 H 3.477881 4.395226 4.393331 3.715577 2.709083 37 H 5.579849 6.384224 7.203250 7.608208 7.135642 38 H 7.262638 7.902415 8.425984 8.776109 8.434433 39 H 9.230050 9.676656 9.957095 10.306646 10.140544 40 H 8.130072 8.300129 7.947019 7.990563 8.072026 41 H 5.773665 6.113735 5.893206 5.864617 5.763501 42 H 4.309155 5.251122 5.278724 4.281646 2.975040 43 H 4.676239 5.872677 6.294015 5.558897 4.224390 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539548 1.475933 0.000000 26 C 6.093784 4.721074 3.028387 2.508343 1.400615 27 C 7.279655 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521988 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727397 6.620195 5.705426 4.229637 32 H 6.295445 7.319366 9.048548 9.453895 10.879170 33 H 5.003008 6.456211 8.792536 8.603230 9.779516 34 H 2.953471 3.063020 4.299716 4.663282 5.987342 35 H 4.923435 5.325380 6.754697 6.300205 6.963877 36 H 1.085130 2.130258 4.480272 3.914135 4.953278 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288247 4.840320 2.737432 2.738097 2.162748 39 H 8.220323 6.865123 5.070723 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744563 4.035313 2.679169 2.147681 42 H 2.758853 4.154231 6.485939 6.219238 7.373019 43 H 3.082921 4.120042 6.095585 6.159892 7.451871 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912836 13.227972 13.598339 12.712985 11.340644 33 H 11.050878 12.175495 12.169773 11.034494 9.786386 34 H 6.960523 8.219183 8.620546 7.867084 6.541900 35 H 8.145472 8.963305 8.751319 7.671561 6.704335 36 H 6.255151 7.325412 7.327911 6.258898 4.971224 37 H 2.922553 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736077 9.783909 8.717538 7.449433 43 H 8.518514 9.747302 10.032397 9.151086 7.833138 31 32 33 34 35 31 C 0.000000 32 H 15.005799 0.000000 33 H 13.458527 4.166984 0.000000 34 H 10.006949 5.504101 6.080883 0.000000 35 H 9.853181 7.879665 6.995892 4.191206 0.000000 36 H 8.646047 6.865141 4.864151 3.963001 5.178582 37 H 6.621966 9.745322 9.770884 5.004828 7.558369 38 H 4.582936 11.781747 11.257360 6.905151 8.589707 39 H 2.675690 14.045570 13.147775 9.024541 9.917545 40 H 2.676309 13.174794 11.220710 8.448193 7.758677 41 H 4.595884 10.705689 8.914601 6.104855 5.946290 42 H 11.092775 5.195702 2.573316 4.785300 6.272458 43 H 11.397383 4.810905 3.530616 4.753892 7.327034 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591479 2.279705 0.000000 39 H 8.314149 4.705901 2.453791 0.000000 40 H 6.590736 6.321171 4.956572 4.303199 0.000000 41 H 4.194837 4.776307 4.296273 4.955355 2.475330 42 H 2.491768 7.491307 8.824405 10.690181 8.997794 43 H 3.227714 6.971434 8.519146 10.597577 9.609833 41 42 43 41 H 0.000000 42 H 6.657782 0.000000 43 H 7.235679 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796582052 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455100191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000025 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3011. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3011. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3131 1139. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001412 -0.000000271 -0.000000077 2 9 -0.000000332 -0.000001683 -0.000000056 3 9 -0.000001320 0.000001012 -0.000000044 4 8 0.000001141 0.000000681 -0.000000222 5 1 0.000001216 0.000000768 -0.000000083 6 7 -0.000000044 0.000001970 0.000000007 7 7 0.000000919 0.000001383 -0.000000079 8 7 0.000000095 0.000001909 0.000000026 9 7 -0.000000126 -0.000000078 -0.000000095 10 7 -0.000000894 -0.000001972 0.000000122 11 6 0.000000610 0.000001652 -0.000000164 12 6 -0.000000037 0.000002030 0.000000012 13 6 0.000000249 0.000001631 0.000000059 14 6 0.000000174 0.000000932 -0.000000024 15 6 -0.000000028 0.000000146 -0.000000586 16 6 -0.000000040 -0.000000488 0.000000105 17 6 -0.000000468 -0.000000887 0.000000417 18 6 -0.000001251 -0.000000986 -0.000000029 19 6 -0.000001558 0.000000107 0.000000340 20 6 -0.000000857 0.000000341 0.000000286 21 6 0.000000015 0.000000624 0.000000297 22 6 0.000000469 -0.000000006 -0.000000007 23 6 0.000001013 -0.000000676 -0.000000178 24 6 0.000000723 -0.000000616 0.000000039 25 6 0.000000153 -0.000000858 -0.000000015 26 6 0.000000737 -0.000001247 0.000000004 27 6 0.000000295 -0.000001499 -0.000000058 28 6 -0.000000344 -0.000001437 0.000000078 29 6 -0.000000839 -0.000001106 0.000000118 30 6 -0.000000723 -0.000000787 -0.000000011 31 6 -0.000000880 -0.000001698 0.000000054 32 1 0.000001006 0.000001458 -0.000000119 33 1 -0.000000738 0.000002385 0.000000057 34 1 0.000000648 -0.000000603 -0.000000235 35 1 -0.000001662 -0.000001331 0.000000077 36 1 -0.000000377 0.000000850 0.000000063 37 1 0.000001633 -0.000001055 -0.000000149 38 1 0.000001261 -0.000001287 -0.000000103 39 1 0.000000714 -0.000001783 -0.000000045 40 1 -0.000001455 -0.000001029 0.000000154 41 1 -0.000000892 -0.000000541 0.000000101 42 1 -0.000000361 0.000001956 -0.000000098 43 1 0.000000742 0.000002088 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000059 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 124 206 DE= 4.27D-11 DEPred=-1.39D-11 R=-3.08D+00 Trust test=-3.08D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00400 0.00711 0.00885 0.01148 0.01312 Eigenvalues --- 0.01331 0.01617 0.01644 0.01776 0.01831 Eigenvalues --- 0.01895 0.01959 0.02063 0.02088 0.02105 Eigenvalues --- 0.02139 0.02159 0.02168 0.02203 0.02213 Eigenvalues --- 0.02241 0.02257 0.02298 0.02413 0.02463 Eigenvalues --- 0.02533 0.02603 0.02639 0.02706 0.03033 Eigenvalues --- 0.03570 0.04943 0.05312 0.05464 0.05793 Eigenvalues --- 0.06026 0.06361 0.06798 0.07341 0.07940 Eigenvalues --- 0.08375 0.09131 0.09307 0.10430 0.12808 Eigenvalues --- 0.13375 0.14984 0.15771 0.15875 0.15972 Eigenvalues --- 0.16001 0.16007 0.16018 0.16058 0.16103 Eigenvalues --- 0.16798 0.17908 0.18431 0.20297 0.21370 Eigenvalues --- 0.21980 0.22555 0.22877 0.23169 0.23906 Eigenvalues --- 0.24280 0.24419 0.24604 0.25006 0.25022 Eigenvalues --- 0.25747 0.25888 0.26103 0.27360 0.28374 Eigenvalues --- 0.29303 0.30064 0.30925 0.31311 0.32467 Eigenvalues --- 0.33132 0.33443 0.34421 0.34848 0.35031 Eigenvalues --- 0.35088 0.35241 0.35321 0.35399 0.35426 Eigenvalues --- 0.35485 0.35549 0.35694 0.35795 0.35984 Eigenvalues --- 0.36033 0.36138 0.36772 0.40773 0.41727 Eigenvalues --- 0.42588 0.42805 0.43544 0.45868 0.46630 Eigenvalues --- 0.46768 0.47872 0.48474 0.48667 0.49983 Eigenvalues --- 0.50691 0.51398 0.52087 0.52579 0.54254 Eigenvalues --- 0.54916 0.56957 0.58114 0.58850 0.61376 Eigenvalues --- 0.64839 0.67853 1.28615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-6.30834899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.99985525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98084 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11321 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.808163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727204 5.241091 7.313613 2 9 0 -1.081353 8.017130 3.886871 3 9 0 3.942450 9.708331 4.066160 4 8 0 3.113870 5.632731 4.849611 5 1 0 3.282133 5.418397 3.910322 6 7 0 5.206243 7.486950 0.927405 7 7 0 4.349420 6.049173 2.434150 8 7 0 4.957289 7.084207 3.061993 9 7 0 2.067183 7.504672 8.473891 10 7 0 -0.540565 9.411104 15.373830 11 6 0 4.522825 6.339689 1.157288 12 6 0 5.457084 7.928644 2.149189 13 6 0 4.960865 7.154025 4.513251 14 6 0 3.562652 6.916480 5.054001 15 6 0 2.450272 8.030524 4.955647 16 6 0 1.092425 7.559613 4.617332 17 6 0 0.153116 8.435547 4.211278 18 6 0 0.395681 9.854127 4.353550 19 6 0 1.685392 10.264651 4.333153 20 6 0 2.693467 9.394605 4.472766 21 6 0 3.119541 7.537867 6.307041 22 6 0 2.338257 6.871696 7.369263 23 6 0 1.066915 5.465432 8.879549 24 6 0 1.346003 6.720202 9.346121 25 6 0 0.942466 7.281830 10.650005 26 6 0 0.409301 6.470509 11.659567 27 6 0 0.024136 7.012983 12.874866 28 6 0 0.174536 8.386489 13.099253 29 6 0 0.712718 9.206913 12.101783 30 6 0 1.092272 8.653149 10.889204 31 6 0 -0.220853 8.953115 14.357204 32 1 0 4.143348 5.700720 0.373300 33 1 0 5.982892 8.833428 2.414371 34 1 0 0.856110 6.508070 4.713483 35 1 0 -0.443188 10.491870 4.627483 36 1 0 3.765441 8.310122 6.711939 37 1 0 0.508852 4.673442 9.356967 38 1 0 0.301160 5.402506 11.506944 39 1 0 -0.386379 6.377575 13.651150 40 1 0 0.829857 10.270145 12.277766 41 1 0 1.509414 9.282301 10.112212 42 1 0 5.360752 8.120043 4.807272 43 1 0 5.603797 6.363899 4.908953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228474 0.000000 3 F 5.950588 5.303858 0.000000 4 O 2.854388 4.920582 4.232122 0.000000 5 H 3.745883 5.078777 4.343252 0.978016 0.000000 6 N 7.611259 6.969462 4.047652 4.816623 4.108395 7 N 5.598051 5.956220 4.027222 2.744897 1.927710 8 N 5.648610 6.165709 2.987352 2.949670 2.510126 9 N 2.566248 5.587186 5.272650 4.211309 5.162830 10 N 9.354083 11.583861 12.167546 11.763936 12.726616 11 C 6.850019 6.455327 4.488443 4.014747 3.157102 12 C 6.914204 6.765983 3.022611 4.249017 3.759433 13 C 4.685927 6.135609 2.785953 2.416374 2.488789 14 C 3.358816 4.913289 2.985717 1.375207 1.905505 15 C 3.723408 3.689830 2.415123 2.490185 2.933924 16 C 3.612259 2.338420 3.611568 2.802333 3.143165 17 C 4.723006 1.343215 4.000012 4.126659 4.357123 18 C 5.640481 2.402910 3.561379 5.045276 5.310720 19 C 5.841322 3.592409 2.339891 4.874625 5.120015 20 C 5.124037 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871799 3.226398 2.398683 3.203569 22 C 1.742228 5.013263 4.640089 2.912947 3.868754 23 C 1.714196 6.004419 7.031331 4.523098 5.440830 24 C 2.542474 6.113713 6.599125 4.952429 5.915337 25 C 3.988977 7.097640 7.631175 6.409298 7.373585 26 C 4.704854 8.064049 8.979224 7.375098 8.331321 27 C 6.080097 9.111228 10.010564 8.709551 9.670590 28 C 6.765940 9.304927 9.876296 9.180385 10.144121 29 C 6.299484 8.492294 8.674897 8.434116 9.383751 30 C 4.982984 7.359472 7.469328 7.048863 7.997744 31 C 8.196720 10.547246 11.126951 10.608471 11.571625 32 H 7.363217 6.708833 5.453304 4.593671 3.651290 33 H 7.417435 7.262104 2.767175 4.940257 4.603738 34 H 3.020715 2.591199 4.492905 2.425331 2.778136 35 H 6.284631 2.660846 4.490306 6.026047 6.335019 36 H 3.733011 5.617675 2.997744 3.325843 4.055209 37 H 2.445793 6.605373 8.070462 5.293639 6.157272 38 H 4.432119 8.173928 9.336187 7.230797 8.160583 39 H 6.776666 9.925334 11.031987 9.501243 10.452834 40 H 7.123161 8.895837 8.799679 9.049851 9.978338 41 H 4.920464 6.860583 6.531150 6.602167 7.519024 42 H 5.269990 6.508337 2.254659 3.352163 3.524780 43 H 4.697985 6.961972 3.828263 2.595740 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173339 6.618577 6.149645 0.000000 10 N 15.666122 14.235514 13.682915 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805130 15.400700 12 C 1.323167 2.200120 1.340179 7.188396 14.596595 13 C 3.609618 2.432534 1.452941 4.917623 12.381935 14 C 4.478351 2.869642 2.437465 3.778630 11.382373 15 C 4.910966 3.726991 3.281245 3.577893 10.926556 16 C 5.526694 4.201872 4.193120 3.978218 11.036164 17 C 6.100636 5.144117 5.121235 4.764458 11.226552 18 C 6.362665 5.813245 5.490795 5.029023 11.068848 19 C 5.631265 5.336058 4.736706 4.990888 11.295130 20 C 4.745817 4.253240 3.528895 4.469125 11.370683 21 C 5.770391 4.327597 3.756788 2.409107 9.955503 22 C 7.078236 5.392278 5.045499 1.301669 8.877460 23 C 9.190059 7.256636 7.183272 2.307292 7.767110 24 C 9.293232 7.566119 7.257007 1.377055 6.865374 25 C 10.618419 8.979257 8.586954 2.459699 5.389593 26 C 11.799285 10.040438 9.745722 3.737191 4.831676 27 C 13.031528 11.342203 10.983330 4.876923 3.509229 28 C 13.201559 11.689189 11.194519 5.074809 2.595169 29 C 12.166215 10.800929 10.209802 4.230106 3.509801 30 C 10.840767 9.427494 8.869338 2.846610 4.832445 31 C 14.558933 13.095018 12.565339 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146885 33 H 2.151106 3.228110 2.128626 7.335949 14.520219 34 H 5.849466 4.196327 4.458589 4.074381 11.136485 35 H 7.391631 6.893284 6.574806 5.479067 10.800996 36 H 6.017837 4.873644 4.030567 2.576297 9.735615 37 H 10.051808 8.035422 8.076328 3.350236 7.729770 38 H 11.846156 9.956012 9.789016 4.091130 5.632954 39 H 13.942806 12.180178 11.882102 5.839034 3.491947 40 H 12.479168 11.273895 10.588501 4.862950 3.493082 41 H 10.062332 8.801783 8.150156 2.480960 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171464 43 H 4.155962 2.792340 2.085205 5.149542 12.512086 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612655 1.517840 0.000000 15 C 4.645636 4.114304 2.695745 1.577389 0.000000 16 C 5.022725 5.027739 3.891036 2.589656 1.476470 17 C 5.728336 5.713251 4.984771 3.826576 2.448481 18 C 6.292907 5.846750 5.306313 4.376083 2.812364 19 C 5.791587 4.944926 4.520747 3.905634 2.442102 20 C 4.865332 3.896874 3.187935 2.689687 1.467322 21 C 5.470356 4.785869 2.599133 1.467167 1.586473 22 C 6.606361 6.171984 3.887748 2.619463 2.679733 23 C 8.505349 8.404686 6.089233 4.792605 4.887779 24 C 8.791700 8.375987 6.050791 4.834704 4.713027 25 C 10.189126 9.646969 7.336458 6.189840 5.937991 26 C 11.279896 10.865245 8.500221 7.333213 7.179259 27 C 12.569533 12.058006 9.711220 8.584657 8.344792 28 C 12.872745 12.166299 9.906934 8.852477 8.463097 29 C 11.938169 11.099419 8.935710 7.939738 7.447835 30 C 10.575017 9.796139 7.606981 6.570266 6.118735 31 C 14.267805 13.502746 11.268999 10.247555 9.817095 32 H 1.080241 3.137408 4.463141 4.870754 5.412246 33 H 3.151316 1.079551 2.875801 4.062006 4.425171 34 H 5.110741 5.455510 4.160092 2.758282 2.217626 35 H 7.344668 6.893858 6.352799 5.386287 3.812877 36 H 5.942255 4.881175 2.756779 2.175344 2.211878 37 H 9.280254 9.329170 7.031024 5.733449 5.866067 38 H 11.216780 10.978729 8.584428 7.387146 7.378662 39 H 13.423796 12.994113 10.615889 9.476088 9.294654 40 H 12.359269 11.379012 9.330762 8.420096 7.826561 41 H 9.895973 8.990340 6.913062 5.949655 5.389092 42 H 4.146585 2.666705 1.086070 2.177752 2.915634 43 H 3.904367 3.175885 1.092814 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741355 4.074384 3.659013 2.644538 22 C 3.098136 4.146486 4.665085 4.599602 3.857582 23 C 4.748972 5.607974 6.340021 6.639634 6.124035 24 C 4.809403 5.543646 5.970793 6.148834 5.719937 25 C 6.040926 6.588729 6.823565 7.025082 6.759298 26 C 7.158622 7.707400 8.051518 8.348669 8.088131 27 C 8.344274 8.780552 8.990160 9.289455 9.131962 28 C 8.571419 8.888137 8.870750 9.091463 9.043097 29 C 7.672990 7.947845 7.781679 7.900413 7.884193 30 C 6.366490 6.747152 6.681494 6.777207 6.654642 31 C 9.926311 10.166000 10.063053 10.287638 10.314567 32 H 5.547560 6.175056 6.865726 6.523148 5.705486 33 H 5.512922 6.113385 6.001596 4.919210 3.920742 34 H 1.082050 2.112245 3.396710 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395217 4.393317 3.715564 2.709083 37 H 5.579846 6.384208 7.203228 7.608192 7.135639 38 H 7.262641 7.902405 8.425966 8.776094 8.434432 39 H 9.230056 9.676647 9.957078 10.306632 10.140545 40 H 8.130078 8.300118 7.946998 7.990547 8.072028 41 H 5.773667 6.113719 5.893180 5.864597 5.763501 42 H 4.309150 5.251117 5.278716 4.281636 2.975031 43 H 4.676243 5.872683 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721073 3.028388 2.508344 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295441 7.319361 9.048541 9.453889 10.879165 33 H 5.003013 6.456215 8.792540 8.603234 9.779520 34 H 2.953477 3.063030 4.299726 4.663297 5.987358 35 H 4.923423 5.325360 6.754670 6.300177 6.963847 36 H 1.085130 2.130257 4.480272 3.914133 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162748 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035313 2.679169 2.147681 42 H 2.758853 4.154233 6.485942 6.219239 7.373018 43 H 3.082917 4.120041 6.095587 6.159889 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912830 13.227967 13.598336 12.712983 11.340641 33 H 11.050880 12.175498 12.169777 11.034499 9.786391 34 H 6.960541 8.219203 8.620566 7.867102 6.541916 35 H 8.145446 8.963280 8.751292 7.671532 6.704303 36 H 6.255148 7.325408 7.327906 6.258895 4.971221 37 H 2.922554 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736074 9.783905 8.717535 7.449432 43 H 8.518506 9.747292 10.032386 9.151076 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458530 4.166984 0.000000 34 H 10.006970 5.504084 6.080879 0.000000 35 H 9.853156 7.879690 6.995913 4.191210 0.000000 36 H 8.646043 6.865140 4.864158 3.963007 5.178566 37 H 6.621966 9.745314 9.770888 5.004837 7.558341 38 H 4.582936 11.781739 11.257361 6.905169 8.589684 39 H 2.675690 14.045564 13.147776 9.024561 9.917521 40 H 2.676309 13.174793 11.220716 8.448211 7.758649 41 H 4.595884 10.705687 8.914608 6.104870 5.946256 42 H 11.092770 5.195701 2.573315 4.785296 6.272449 43 H 11.397370 4.810912 3.530613 4.753896 7.327033 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591475 2.279708 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590733 6.321171 4.956572 4.303199 0.000000 41 H 4.194835 4.776306 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824403 10.690178 8.997791 43 H 3.227707 6.971438 8.519138 10.597566 9.609821 41 42 43 41 H 0.000000 42 H 6.657781 0.000000 43 H 7.235672 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798421079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456939146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000014 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2317 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1271 225. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001277 -0.000000280 -0.000000128 2 9 -0.000000186 -0.000001655 0.000000127 3 9 -0.000001150 0.000001219 0.000000183 4 8 0.000001032 0.000000592 -0.000000111 5 1 0.000001179 0.000000801 -0.000000135 6 7 0.000000064 0.000002084 -0.000000013 7 7 0.000000762 0.000001484 -0.000000047 8 7 0.000000345 0.000001716 -0.000000143 9 7 0.000000181 -0.000000189 0.000000053 10 7 -0.000001075 -0.000001959 0.000000028 11 6 0.000000723 0.000001621 -0.000000026 12 6 -0.000000318 0.000002073 0.000000046 13 6 0.000000370 0.000001642 -0.000000101 14 6 0.000000384 0.000000879 0.000000027 15 6 -0.000000322 0.000000294 0.000000159 16 6 0.000000064 -0.000000473 0.000000081 17 6 -0.000000585 -0.000001024 -0.000000177 18 6 -0.000001277 -0.000000808 0.000000144 19 6 -0.000001314 -0.000000315 0.000000113 20 6 -0.000001213 0.000000544 -0.000000088 21 6 0.000000016 0.000000572 0.000000017 22 6 0.000000344 0.000000140 -0.000000089 23 6 0.000001313 -0.000000731 -0.000000057 24 6 0.000000326 -0.000000561 -0.000000098 25 6 0.000000222 -0.000000876 -0.000000005 26 6 0.000000621 -0.000001220 -0.000000102 27 6 0.000000367 -0.000001579 -0.000000021 28 6 -0.000000458 -0.000001473 -0.000000023 29 6 -0.000000880 -0.000001027 0.000000015 30 6 -0.000000510 -0.000000841 0.000000077 31 6 -0.000000644 -0.000001661 0.000000301 32 1 0.000001040 0.000001439 -0.000000100 33 1 -0.000000704 0.000002363 0.000000036 34 1 0.000000587 -0.000000667 -0.000000002 35 1 -0.000001667 -0.000001316 0.000000166 36 1 -0.000000403 0.000000919 0.000000009 37 1 0.000001656 -0.000001052 -0.000000136 38 1 0.000001240 -0.000001280 -0.000000109 39 1 0.000000679 -0.000001775 -0.000000052 40 1 -0.000001485 -0.000001014 0.000000153 41 1 -0.000000943 -0.000000535 0.000000097 42 1 -0.000000319 0.000001883 0.000000023 43 1 0.000000665 0.000002044 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000043 Search for a local minimum. Step number 207 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 207 DE= -2.96D-11 DEPred=-1.81D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00388 0.00711 0.00882 0.01148 0.01296 Eigenvalues --- 0.01313 0.01620 0.01647 0.01777 0.01831 Eigenvalues --- 0.01895 0.01959 0.02058 0.02088 0.02105 Eigenvalues --- 0.02139 0.02159 0.02168 0.02203 0.02213 Eigenvalues --- 0.02241 0.02258 0.02298 0.02410 0.02468 Eigenvalues --- 0.02533 0.02604 0.02651 0.02705 0.03032 Eigenvalues --- 0.03567 0.04988 0.05260 0.05481 0.05810 Eigenvalues --- 0.06053 0.06412 0.06830 0.07369 0.07988 Eigenvalues --- 0.08362 0.09123 0.09264 0.10411 0.12810 Eigenvalues --- 0.13374 0.14990 0.15770 0.15875 0.15973 Eigenvalues --- 0.16001 0.16007 0.16019 0.16058 0.16103 Eigenvalues --- 0.16812 0.17913 0.18430 0.20289 0.21409 Eigenvalues --- 0.21979 0.22555 0.22877 0.23172 0.23908 Eigenvalues --- 0.24279 0.24419 0.24605 0.25005 0.25020 Eigenvalues --- 0.25739 0.25885 0.26102 0.27330 0.28349 Eigenvalues --- 0.29294 0.30081 0.30944 0.31318 0.32468 Eigenvalues --- 0.33148 0.33499 0.34428 0.34847 0.35029 Eigenvalues --- 0.35087 0.35241 0.35324 0.35402 0.35426 Eigenvalues --- 0.35488 0.35550 0.35698 0.35795 0.35984 Eigenvalues --- 0.36031 0.36153 0.36787 0.40805 0.41828 Eigenvalues --- 0.42586 0.42799 0.43524 0.45867 0.46630 Eigenvalues --- 0.46782 0.47875 0.48486 0.48698 0.49982 Eigenvalues --- 0.50687 0.51407 0.52087 0.52579 0.54222 Eigenvalues --- 0.54921 0.56967 0.58188 0.58815 0.61389 Eigenvalues --- 0.64858 0.67838 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.84532098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.88008969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05237 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98084 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 0.00000 0.00000 0.00000 0.00000 2.11321 A26 2.02370 -0.00000 0.00000 -0.00000 -0.00000 2.02369 A27 2.16543 0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95360 -0.00000 0.00000 0.00000 0.00000 1.95360 A29 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 A32 2.08339 -0.00000 0.00000 0.00000 0.00000 2.08339 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10727 -0.00000 0.00000 -0.00000 -0.00000 2.10727 A35 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A37 2.04408 -0.00000 0.00000 0.00000 0.00000 2.04409 A38 2.06018 0.00000 0.00000 -0.00000 -0.00000 2.06018 A39 2.16546 0.00000 0.00000 -0.00000 -0.00000 2.16546 A40 2.11614 0.00000 0.00000 -0.00000 -0.00000 2.11614 A41 2.05821 0.00000 0.00000 -0.00000 -0.00000 2.05821 A42 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A43 2.11020 -0.00000 0.00000 0.00000 0.00000 2.11020 A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 0.00000 0.00000 -0.00000 -0.00000 2.02675 A46 2.12869 -0.00000 0.00000 0.00000 0.00000 2.12869 A47 1.92618 0.00000 0.00000 -0.00000 -0.00000 1.92618 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 0.00000 0.00000 0.00000 0.00000 1.93173 A53 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 -0.00000 0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 -0.00000 0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 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0.00000 -2.58361 D41 2.44269 -0.00000 0.00000 -0.00000 -0.00000 2.44269 D42 -0.10826 0.00000 0.00000 0.00000 0.00000 -0.10825 D43 0.08116 0.00000 0.00000 0.00000 0.00000 0.08116 D44 2.67814 0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 -0.00000 0.00000 0.00000 0.00000 -2.39967 D46 0.19731 0.00000 0.00000 -0.00000 -0.00000 0.19731 D47 -2.87509 0.00000 0.00000 0.00001 0.00001 -2.87508 D48 0.28284 0.00000 0.00000 0.00001 0.00001 0.28285 D49 -0.25399 0.00000 0.00000 0.00001 0.00001 -0.25398 D50 2.90395 0.00000 0.00000 0.00001 0.00001 2.90396 D51 2.30982 0.00000 0.00000 0.00001 0.00001 2.30983 D52 -0.81543 0.00000 0.00000 0.00001 0.00001 -0.81542 D53 0.02045 -0.00000 0.00000 -0.00002 -0.00002 0.02044 D54 3.06499 -0.00000 0.00000 -0.00001 -0.00001 3.06497 D55 -2.55091 -0.00000 0.00000 -0.00001 -0.00001 -2.55092 D56 0.49362 -0.00000 0.00000 -0.00001 -0.00001 0.49361 D57 1.17485 -0.00000 0.00000 -0.00002 -0.00002 1.17483 D58 -2.06380 -0.00000 0.00000 -0.00001 -0.00001 -2.06382 D59 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0.00000 0.00000 0.00000 1.28510 D78 -1.87336 -0.00000 0.00000 0.00000 0.00000 -1.87336 D79 -2.66927 0.00000 0.00000 0.00000 0.00000 -2.66926 D80 0.45546 -0.00000 0.00000 0.00000 0.00000 0.45547 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12201 D84 0.00946 -0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95251 -0.00000 0.00000 -0.00001 -0.00001 -2.95251 D86 0.18969 -0.00000 0.00000 -0.00000 -0.00000 0.18969 D87 0.19964 -0.00000 0.00000 -0.00001 -0.00001 0.19963 D88 -2.94135 -0.00000 0.00000 -0.00001 -0.00001 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.961232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727208 5.241091 7.313617 2 9 0 -1.081349 8.017125 3.886860 3 9 0 3.942457 9.708331 4.066172 4 8 0 3.113867 5.632732 4.849613 5 1 0 3.282127 5.418399 3.910322 6 7 0 5.206237 7.486955 0.927405 7 7 0 4.349414 6.049176 2.434149 8 7 0 4.957284 7.084208 3.061993 9 7 0 2.067186 7.504673 8.473895 10 7 0 -0.540578 9.411103 15.373829 11 6 0 4.522817 6.339694 1.157287 12 6 0 5.457078 7.928647 2.149190 13 6 0 4.960864 7.154022 4.513251 14 6 0 3.562652 6.916480 5.054003 15 6 0 2.450272 8.030527 4.955651 16 6 0 1.092426 7.559614 4.617334 17 6 0 0.153119 8.435545 4.211266 18 6 0 0.395684 9.854125 4.353528 19 6 0 1.685395 10.264650 4.333137 20 6 0 2.693469 9.394605 4.472764 21 6 0 3.119542 7.537868 6.307043 22 6 0 2.338259 6.871698 7.369266 23 6 0 1.066923 5.465431 8.879555 24 6 0 1.346007 6.720202 9.346125 25 6 0 0.942470 7.281829 10.650009 26 6 0 0.409300 6.470508 11.659569 27 6 0 0.024134 7.012982 12.874868 28 6 0 0.174535 8.386488 13.099256 29 6 0 0.712722 9.206912 12.101788 30 6 0 1.092278 8.653148 10.889210 31 6 0 -0.220859 8.953114 14.357206 32 1 0 4.143339 5.700726 0.373298 33 1 0 5.982887 8.833430 2.414373 34 1 0 0.856109 6.508072 4.713494 35 1 0 -0.443187 10.491871 4.627452 36 1 0 3.765443 8.310123 6.711940 37 1 0 0.508863 4.673439 9.356974 38 1 0 0.301157 5.402506 11.506944 39 1 0 -0.386386 6.377575 13.651149 40 1 0 0.829862 10.270144 12.277772 41 1 0 1.509423 9.282299 10.112219 42 1 0 5.360755 8.120038 4.807273 43 1 0 5.603794 6.363893 4.908950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228482 0.000000 3 F 5.950584 5.303862 0.000000 4 O 2.854386 4.920575 4.232121 0.000000 5 H 3.745881 5.078764 4.343252 0.978016 0.000000 6 N 7.611257 6.969446 4.047654 4.816624 4.108396 7 N 5.598051 5.956205 4.027223 2.744898 1.927711 8 N 5.648608 6.165698 2.987351 2.949670 2.510127 9 N 2.566248 5.587197 5.272644 4.211309 5.162830 10 N 9.354083 11.583871 12.167541 11.763936 12.726615 11 C 6.850018 6.455309 4.488445 4.014748 3.157103 12 C 6.914202 6.765970 3.022610 4.249017 3.759434 13 C 4.685924 6.135605 2.785951 2.416374 2.488789 14 C 3.358815 4.913286 2.985715 1.375207 1.905504 15 C 3.723409 3.689829 2.415122 2.490185 2.933923 16 C 3.612262 2.338420 3.611571 2.802330 3.143160 17 C 4.723015 1.343215 4.000015 4.126655 4.357112 18 C 5.640493 2.402910 3.561380 5.045273 5.310711 19 C 5.841332 3.592410 2.339891 4.874623 5.120007 20 C 5.124039 4.060787 1.350449 3.804003 4.058703 21 C 2.868269 4.871802 3.226391 2.398683 3.203569 22 C 1.742228 5.013270 4.640083 2.912946 3.868753 23 C 1.714196 6.004433 7.031327 4.523097 5.440828 24 C 2.542474 6.113726 6.599119 4.952428 5.915336 25 C 3.988977 7.097654 7.631169 6.409297 7.373584 26 C 4.704853 8.064060 8.979219 7.375097 8.331319 27 C 6.080096 9.111239 10.010558 8.709550 9.670589 28 C 6.765940 9.304941 9.876291 9.180385 10.144121 29 C 6.299484 8.492310 8.674892 8.434116 9.383751 30 C 4.982984 7.359490 7.469322 7.048863 7.997744 31 C 8.196720 10.547259 11.126946 10.608471 11.571624 32 H 7.363218 6.708814 5.453308 4.593673 3.651292 33 H 7.417432 7.262094 2.767173 4.940257 4.603739 34 H 3.020711 2.591198 4.492909 2.425329 2.778135 35 H 6.284647 2.660845 4.490305 6.026046 6.335010 36 H 3.733011 5.617679 2.997734 3.325844 4.055209 37 H 2.445793 6.605388 8.070458 5.293637 6.157270 38 H 4.432118 8.173937 9.336182 7.230795 8.160582 39 H 6.776665 9.925344 11.031981 9.501242 10.452833 40 H 7.123162 8.895854 8.799674 9.049852 9.978338 41 H 4.920464 6.860603 6.531144 6.602167 7.519024 42 H 5.269986 6.508338 2.254657 3.352162 3.524780 43 H 4.697981 6.961967 3.828261 2.595738 2.698399 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173338 6.618577 6.149645 0.000000 10 N 15.666122 14.235515 13.682917 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805129 15.400701 12 C 1.323167 2.200120 1.340179 7.188394 14.596596 13 C 3.609618 2.432534 1.452940 4.917624 12.381940 14 C 4.478350 2.869642 2.437465 3.778630 11.382374 15 C 4.910965 3.726991 3.281245 3.577893 10.926555 16 C 5.526689 4.201867 4.193116 3.978220 11.036163 17 C 6.100620 5.144103 5.121225 4.764470 11.226564 18 C 6.362643 5.813229 5.490783 5.029042 11.068870 19 C 5.631246 5.336045 4.736695 4.990903 11.295149 20 C 4.745809 4.253234 3.528890 4.469129 11.370688 21 C 5.770389 4.327597 3.756788 2.409108 9.955506 22 C 7.078235 5.392278 5.045498 1.301669 8.877461 23 C 9.190058 7.256636 7.183270 2.307292 7.767109 24 C 9.293230 7.566118 7.257006 1.377055 6.865374 25 C 10.618418 8.979257 8.586953 2.459699 5.389593 26 C 11.799284 10.040437 9.745721 3.737191 4.831676 27 C 13.031527 11.342203 10.983330 4.876924 3.509229 28 C 13.201558 11.689190 11.194520 5.074810 2.595169 29 C 12.166214 10.800929 10.209803 4.230107 3.509801 30 C 10.840766 9.427494 8.869338 2.846610 4.832445 31 C 14.558933 13.095019 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554782 16.146885 33 H 2.151106 3.228110 2.128626 7.335947 14.520220 34 H 5.849469 4.196329 4.458590 4.074375 11.136474 35 H 7.391607 6.893267 6.574794 5.479092 10.801027 36 H 6.017835 4.873643 4.030566 2.576298 9.735620 37 H 10.051807 8.035421 8.076326 3.350236 7.729769 38 H 11.846154 9.956012 9.789016 4.091131 5.632954 39 H 13.942805 12.180178 11.882103 5.839035 3.491947 40 H 12.479167 11.273895 10.588502 4.862950 3.493083 41 H 10.062331 8.801783 8.150155 2.480960 5.648330 42 H 3.934215 3.308020 2.069235 4.966929 12.171470 43 H 4.155961 2.792339 2.085204 5.149544 12.512094 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481021 2.536741 0.000000 14 C 4.054503 3.612654 1.517840 0.000000 15 C 4.645635 4.114302 2.695747 1.577391 0.000000 16 C 5.022720 5.027734 3.891035 2.589655 1.476470 17 C 5.728319 5.713238 4.984767 3.826575 2.448481 18 C 6.292885 5.846733 5.306311 4.376083 2.812364 19 C 5.791569 4.944910 4.520746 3.905635 2.442103 20 C 4.865324 3.896866 3.187935 2.689687 1.467322 21 C 5.470355 4.785867 2.599134 1.467167 1.586473 22 C 6.606361 6.171982 3.887748 2.619463 2.679733 23 C 8.505349 8.404683 6.089230 4.792604 4.887780 24 C 8.791699 8.375984 6.050790 4.834703 4.713026 25 C 10.189125 9.646967 7.336458 6.189840 5.937990 26 C 11.279896 10.865244 8.500222 7.333213 7.179257 27 C 12.569533 12.058005 9.711222 8.584657 8.344791 28 C 12.872744 12.166299 9.906937 8.852477 8.463096 29 C 11.938168 11.099418 8.935713 7.939739 7.447835 30 C 10.575017 9.796138 7.606982 6.570266 6.118736 31 C 14.267806 13.502746 11.269003 10.247556 9.817095 32 H 1.080241 3.137408 4.463141 4.870755 5.412246 33 H 3.151316 1.079551 2.875801 4.062005 4.425169 34 H 5.110744 5.455511 4.160092 2.758282 2.217626 35 H 7.344645 6.893840 6.352798 5.386289 3.812878 36 H 5.942253 4.881172 2.756779 2.175343 2.211878 37 H 9.280253 9.329167 7.031021 5.733447 5.866068 38 H 11.216779 10.978728 8.584429 7.387145 7.378661 39 H 13.423796 12.994112 10.615891 9.476088 9.294653 40 H 12.359269 11.379011 9.330765 8.420097 7.826562 41 H 9.895973 8.990338 6.913064 5.949655 5.389093 42 H 4.146585 2.666705 1.086070 2.177752 2.915638 43 H 3.904366 3.175886 1.092814 2.119589 3.567149 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439556 2.727922 2.346315 1.338913 0.000000 21 C 2.639088 3.741359 4.074392 3.659020 2.644539 22 C 3.098138 4.146495 4.665099 4.599613 3.857584 23 C 4.748976 5.607989 6.340041 6.639649 6.124040 24 C 4.809405 5.543660 5.970814 6.148850 5.719941 25 C 6.040928 6.588744 6.823588 7.025100 6.759302 26 C 7.158622 7.707412 8.051539 8.348685 8.088135 27 C 8.344274 8.780564 8.990182 9.289472 9.131967 28 C 8.571420 8.888151 8.870774 9.091482 9.043102 29 C 7.672993 7.947861 7.781705 7.900434 7.884199 30 C 6.366494 6.747170 6.681521 6.777228 6.654648 31 C 9.926311 10.166013 10.063077 10.287657 10.314573 32 H 5.547556 6.175038 6.865703 6.523129 5.705478 33 H 5.512918 6.113374 6.001581 4.919196 3.920735 34 H 1.082050 2.112245 3.396710 3.865782 3.430148 35 H 3.310037 2.181116 1.088788 2.160813 3.326640 36 H 3.477881 4.395223 4.393328 3.715573 2.709084 37 H 5.579851 6.384223 7.203248 7.608207 7.135644 38 H 7.262640 7.902415 8.425984 8.776108 8.434435 39 H 9.230055 9.676658 9.957098 10.306648 10.140549 40 H 8.130081 8.300135 7.947026 7.990569 8.072034 41 H 5.773672 6.113739 5.893210 5.864620 5.763508 42 H 4.309152 5.251119 5.278719 4.281640 2.975035 43 H 4.676241 5.872680 6.294015 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279655 5.973842 4.409631 3.779562 2.421903 28 C 7.451670 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768408 2.486316 1.400062 31 C 8.829854 7.727398 6.620195 5.705426 4.229638 32 H 6.295441 7.319362 9.048541 9.453889 10.879165 33 H 5.003010 6.456212 8.792537 8.603231 9.779518 34 H 2.953474 3.063024 4.299721 4.663290 5.987351 35 H 4.923433 5.325377 6.754696 6.300205 6.963879 36 H 1.085130 2.130258 4.480272 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840319 2.737432 2.738097 2.162748 39 H 8.220323 6.865122 5.070723 4.653150 3.404464 40 H 6.953960 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035313 2.679169 2.147681 42 H 2.758853 4.154232 6.485940 6.219238 7.373018 43 H 3.082920 4.120042 6.095584 6.159889 7.451866 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720391 32 H 11.912830 13.227967 13.598336 12.712984 11.340642 33 H 11.050878 12.175497 12.169776 11.034498 9.786389 34 H 6.960532 8.219193 8.620557 7.867095 6.541910 35 H 8.145475 8.963310 8.751325 7.671568 6.704340 36 H 6.255150 7.325411 7.327910 6.258898 4.971223 37 H 2.922552 4.252529 5.282346 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736076 9.783908 8.717537 7.449433 43 H 8.518509 9.747296 10.032391 9.151080 7.833133 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006961 5.504089 6.080880 0.000000 35 H 9.853189 7.879665 6.995897 4.191208 0.000000 36 H 8.646047 6.865139 4.864154 3.963004 5.178580 37 H 6.621965 9.745315 9.770884 5.004834 7.558368 38 H 4.582937 11.781739 11.257360 6.905158 8.589709 39 H 2.675690 14.045564 13.147776 9.024550 9.917549 40 H 2.676309 13.174794 11.220715 8.448205 7.758686 41 H 4.595884 10.705688 8.914606 6.104866 5.946295 42 H 11.092774 5.195701 2.573315 4.785297 6.272454 43 H 11.397377 4.810910 3.530614 4.753894 7.327034 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591478 2.279704 0.000000 39 H 8.314148 4.705899 2.453791 0.000000 40 H 6.590736 6.321171 4.956572 4.303199 0.000000 41 H 4.194836 4.776307 4.296273 4.955355 2.475330 42 H 2.491768 7.491307 8.824404 10.690180 8.997794 43 H 3.227711 6.971433 8.519141 10.597570 9.609826 41 42 43 41 H 0.000000 42 H 6.657782 0.000000 43 H 7.235674 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797619880 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456137970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000008 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2502 1723. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001393 -0.000000300 -0.000000047 2 9 -0.000000277 -0.000001655 -0.000000002 3 9 -0.000001235 0.000001122 0.000000011 4 8 0.000001116 0.000000619 -0.000000028 5 1 0.000001226 0.000000778 -0.000000128 6 7 -0.000000083 0.000002052 -0.000000077 7 7 0.000000900 0.000001454 -0.000000172 8 7 0.000000182 0.000001731 0.000000041 9 7 -0.000000031 -0.000000096 -0.000000029 10 7 -0.000000874 -0.000001930 0.000000208 11 6 0.000000760 0.000001584 -0.000000051 12 6 -0.000000074 0.000002033 -0.000000069 13 6 0.000000175 0.000001721 0.000000021 14 6 0.000000264 0.000000954 -0.000000087 15 6 -0.000000150 0.000000193 -0.000000175 16 6 -0.000000027 -0.000000434 -0.000000103 17 6 -0.000000407 -0.000000965 0.000000223 18 6 -0.000001384 -0.000000897 0.000000178 19 6 -0.000001580 0.000000029 0.000000244 20 6 -0.000000938 0.000000291 0.000000175 21 6 0.000000010 0.000000526 0.000000064 22 6 0.000000473 0.000000069 -0.000000043 23 6 0.000001035 -0.000000690 -0.000000200 24 6 0.000000663 -0.000000633 0.000000026 25 6 0.000000163 -0.000000872 -0.000000021 26 6 0.000000647 -0.000001254 0.000000000 27 6 0.000000341 -0.000001432 0.000000010 28 6 -0.000000386 -0.000001399 0.000000104 29 6 -0.000000919 -0.000001115 0.000000164 30 6 -0.000000640 -0.000000770 0.000000060 31 6 -0.000000832 -0.000001817 -0.000000186 32 1 0.000001023 0.000001466 -0.000000099 33 1 -0.000000720 0.000002371 0.000000059 34 1 0.000000623 -0.000000593 -0.000000120 35 1 -0.000001597 -0.000001368 0.000000177 36 1 -0.000000419 0.000000902 0.000000030 37 1 0.000001614 -0.000001041 -0.000000163 38 1 0.000001264 -0.000001279 -0.000000091 39 1 0.000000744 -0.000001782 -0.000000060 40 1 -0.000001473 -0.000001042 0.000000133 41 1 -0.000000939 -0.000000525 0.000000083 42 1 -0.000000300 0.000001936 0.000000020 43 1 0.000000668 0.000002059 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000057 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 124 208 DE= 2.41D-11 DEPred=-6.96D-12 R=-3.46D+00 Trust test=-3.46D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00427 0.00712 0.00887 0.01148 0.01312 Eigenvalues --- 0.01370 0.01619 0.01645 0.01776 0.01831 Eigenvalues --- 0.01895 0.01960 0.02068 0.02088 0.02106 Eigenvalues --- 0.02139 0.02159 0.02168 0.02203 0.02213 Eigenvalues --- 0.02241 0.02258 0.02298 0.02416 0.02466 Eigenvalues --- 0.02533 0.02605 0.02656 0.02710 0.03035 Eigenvalues --- 0.03566 0.04998 0.05285 0.05468 0.05773 Eigenvalues --- 0.05973 0.06343 0.06798 0.07320 0.07928 Eigenvalues --- 0.08375 0.09128 0.09292 0.10420 0.12806 Eigenvalues --- 0.13384 0.14982 0.15769 0.15875 0.15973 Eigenvalues --- 0.16001 0.16007 0.16018 0.16058 0.16102 Eigenvalues --- 0.16788 0.17910 0.18431 0.20289 0.21372 Eigenvalues --- 0.21980 0.22555 0.22877 0.23173 0.23908 Eigenvalues --- 0.24279 0.24417 0.24606 0.25006 0.25022 Eigenvalues --- 0.25758 0.25889 0.26109 0.27355 0.28404 Eigenvalues --- 0.29294 0.30071 0.30927 0.31338 0.32468 Eigenvalues --- 0.33139 0.33439 0.34427 0.34846 0.35030 Eigenvalues --- 0.35090 0.35241 0.35322 0.35400 0.35426 Eigenvalues --- 0.35487 0.35550 0.35698 0.35795 0.35984 Eigenvalues --- 0.36035 0.36142 0.36766 0.40782 0.41762 Eigenvalues --- 0.42589 0.42814 0.43522 0.45869 0.46632 Eigenvalues --- 0.46766 0.47874 0.48480 0.48687 0.49985 Eigenvalues --- 0.50688 0.51386 0.52089 0.52579 0.54249 Eigenvalues --- 0.54919 0.56964 0.58157 0.58783 0.61380 Eigenvalues --- 0.64842 0.67822 1.28614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.59403312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.26845863D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05237 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98084 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11321 -0.00000 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2.44269 0.00000 0.00000 0.00001 0.00001 2.44270 D42 -0.10825 -0.00000 0.00000 -0.00000 -0.00000 -0.10826 D43 0.08116 -0.00000 0.00000 -0.00000 -0.00000 0.08116 D44 2.67814 -0.00000 0.00000 -0.00000 -0.00000 2.67814 D45 -2.39967 -0.00000 0.00000 -0.00000 -0.00000 -2.39967 D46 0.19731 0.00000 0.00000 0.00000 0.00000 0.19731 D47 -2.87508 -0.00000 0.00000 -0.00002 -0.00002 -2.87510 D48 0.28285 -0.00000 0.00000 -0.00002 -0.00002 0.28283 D49 -0.25398 -0.00000 0.00000 -0.00001 -0.00001 -0.25399 D50 2.90396 -0.00000 0.00000 -0.00001 -0.00001 2.90395 D51 2.30983 -0.00000 0.00000 -0.00002 -0.00002 2.30981 D52 -0.81542 -0.00000 0.00000 -0.00002 -0.00002 -0.81544 D53 0.02044 0.00000 0.00000 0.00002 0.00002 0.02046 D54 3.06497 0.00000 0.00000 0.00002 0.00002 3.06499 D55 -2.55092 0.00000 0.00000 0.00001 0.00001 -2.55091 D56 0.49361 0.00000 0.00000 0.00001 0.00001 0.49362 D57 1.17483 0.00000 0.00000 0.00003 0.00003 1.17486 D58 -2.06382 0.00000 0.00000 0.00002 0.00002 -2.06380 D59 -0.23623 -0.00000 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1.28509 D78 -1.87336 0.00000 0.00000 -0.00000 -0.00000 -1.87336 D79 -2.66926 -0.00000 0.00000 -0.00000 -0.00000 -2.66927 D80 0.45547 0.00000 0.00000 -0.00000 -0.00000 0.45546 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12201 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95251 0.00000 0.00000 0.00001 0.00001 -2.95250 D86 0.18969 0.00000 0.00000 0.00001 0.00001 0.18970 D87 0.19963 0.00000 0.00000 0.00001 0.00001 0.19964 D88 -2.94135 0.00000 0.00000 0.00001 0.00001 -2.94135 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.799682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727202 5.241091 7.313611 2 9 0 -1.081357 8.017133 3.886884 3 9 0 3.942447 9.708331 4.066152 4 8 0 3.113871 5.632730 4.849610 5 1 0 3.282134 5.418396 3.910320 6 7 0 5.206248 7.486947 0.927404 7 7 0 4.349424 6.049171 2.434149 8 7 0 4.957291 7.084206 3.061992 9 7 0 2.067183 7.504672 8.473890 10 7 0 -0.540562 9.411105 15.373829 11 6 0 4.522830 6.339685 1.157287 12 6 0 5.457087 7.928642 2.149188 13 6 0 4.960865 7.154026 4.513250 14 6 0 3.562652 6.916480 5.053999 15 6 0 2.450273 8.030523 4.955645 16 6 0 1.092425 7.559613 4.617332 17 6 0 0.153113 8.435549 4.211287 18 6 0 0.395679 9.854128 4.353565 19 6 0 1.685390 10.264652 4.333163 20 6 0 2.693466 9.394605 4.472766 21 6 0 3.119541 7.537866 6.307040 22 6 0 2.338257 6.871696 7.369262 23 6 0 1.066912 5.465433 8.879547 24 6 0 1.346001 6.720203 9.346119 25 6 0 0.942464 7.281831 10.650003 26 6 0 0.409302 6.470509 11.659565 27 6 0 0.024138 7.012983 12.874865 28 6 0 0.174535 8.386490 13.099251 29 6 0 0.712714 9.206914 12.101780 30 6 0 1.092267 8.653150 10.889200 31 6 0 -0.220852 8.953115 14.357203 32 1 0 4.143355 5.700715 0.373299 33 1 0 5.982894 8.833427 2.414370 34 1 0 0.856111 6.508069 4.713478 35 1 0 -0.443188 10.491871 4.627507 36 1 0 3.765441 8.310122 6.711938 37 1 0 0.508847 4.673443 9.356964 38 1 0 0.301163 5.402506 11.506943 39 1 0 -0.386375 6.377575 13.651150 40 1 0 0.829852 10.270147 12.277761 41 1 0 1.509407 9.282302 10.112207 42 1 0 5.360751 8.120045 4.807269 43 1 0 5.603799 6.363901 4.908954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950591 5.303857 0.000000 4 O 2.854389 4.920585 4.232123 0.000000 5 H 3.745883 5.078784 4.343252 0.978016 0.000000 6 N 7.611260 6.969477 4.047652 4.816623 4.108395 7 N 5.598052 5.956232 4.027222 2.744898 1.927710 8 N 5.648611 6.165718 2.987353 2.949670 2.510126 9 N 2.566248 5.587176 5.272654 4.211309 5.162830 10 N 9.354083 11.583847 12.167549 11.763936 12.726616 11 C 6.850020 6.455343 4.488443 4.014748 3.157102 12 C 6.914205 6.765994 3.022611 4.249017 3.759433 13 C 4.685928 6.135613 2.785956 2.416375 2.488789 14 C 3.358817 4.913290 2.985719 1.375207 1.905505 15 C 3.723408 3.689830 2.415123 2.490184 2.933923 16 C 3.612257 2.338420 3.611567 2.802334 3.143167 17 C 4.723000 1.343215 4.000011 4.126662 4.357128 18 C 5.640472 2.402910 3.561379 5.045277 5.310725 19 C 5.841316 3.592408 2.339892 4.874625 5.120018 20 C 5.124036 4.060785 1.350449 3.804005 4.058708 21 C 2.868269 4.871796 3.226402 2.398683 3.203569 22 C 1.742228 5.013256 4.640092 2.912947 3.868754 23 C 1.714196 6.004408 7.031334 4.523099 5.440830 24 C 2.542474 6.113701 6.599128 4.952430 5.915338 25 C 3.988977 7.097626 7.631179 6.409298 7.373586 26 C 4.704854 8.064036 8.979228 7.375098 8.331321 27 C 6.080097 9.111215 10.010568 8.709551 9.670590 28 C 6.765940 9.304912 9.876300 9.180385 10.144122 29 C 6.299484 8.492277 8.674901 8.434116 9.383752 30 C 4.982984 7.359456 7.469332 7.048863 7.997745 31 C 8.196720 10.547232 11.126955 10.608471 11.571625 32 H 7.363218 6.708852 5.453303 4.593671 3.651291 33 H 7.417436 7.262112 2.767177 4.940258 4.603738 34 H 3.020716 2.591199 4.492903 2.425331 2.778136 35 H 6.284619 2.660847 4.490306 6.026047 6.335024 36 H 3.733012 5.617671 2.997750 3.325844 4.055210 37 H 2.445793 6.605360 8.070464 5.293640 6.157273 38 H 4.432119 8.173918 9.336191 7.230797 8.160584 39 H 6.776666 9.925323 11.031991 9.501243 10.452834 40 H 7.123161 8.895820 8.799682 9.049852 9.978339 41 H 4.920463 6.860565 6.531153 6.602167 7.519025 42 H 5.269991 6.508338 2.254661 3.352163 3.524780 43 H 4.697987 6.961976 3.828266 2.595741 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173341 6.618578 6.149646 0.000000 10 N 15.666123 14.235514 13.682915 7.618660 0.000000 11 C 1.355033 1.320926 2.090687 7.805131 15.400702 12 C 1.323167 2.200120 1.340179 7.188397 14.596596 13 C 3.609618 2.432535 1.452941 4.917623 12.381933 14 C 4.478351 2.869643 2.437466 3.778631 11.382372 15 C 4.910968 3.726993 3.281246 3.577893 10.926557 16 C 5.526699 4.201877 4.193123 3.978216 11.036162 17 C 6.100648 5.144127 5.121243 4.764449 11.226542 18 C 6.362681 5.813257 5.490804 5.029010 11.068831 19 C 5.631278 5.336067 4.736713 4.990879 11.295118 20 C 4.745822 4.253244 3.528899 4.469124 11.370681 21 C 5.770392 4.327599 3.756789 2.409107 9.955503 22 C 7.078237 5.392279 5.045500 1.301669 8.877460 23 C 9.190060 7.256637 7.183273 2.307292 7.767110 24 C 9.293233 7.566119 7.257008 1.377055 6.865374 25 C 10.618421 8.979258 8.586955 2.459699 5.389592 26 C 11.799286 10.040438 9.745722 3.737191 4.831676 27 C 13.031529 11.342204 10.983330 4.876923 3.509229 28 C 13.201560 11.689190 11.194519 5.074809 2.595169 29 C 12.166216 10.800930 10.209803 4.230107 3.509800 30 C 10.840769 9.427495 8.869339 2.846610 4.832444 31 C 14.558934 13.095019 12.565340 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146887 33 H 2.151106 3.228110 2.128626 7.335950 14.520219 34 H 5.849467 4.196328 4.458589 4.074384 11.136489 35 H 7.391648 6.893296 6.574815 5.479049 10.800971 36 H 6.017839 4.873645 4.030568 2.576296 9.735614 37 H 10.051809 8.035423 8.076329 3.350236 7.729770 38 H 11.846156 9.956013 9.789016 4.091130 5.632954 39 H 13.942807 12.180178 11.882102 5.839034 3.491947 40 H 12.479170 11.273896 10.588502 4.862950 3.493082 41 H 10.062333 8.801784 8.150157 2.480961 5.648329 42 H 3.934214 3.308021 2.069235 4.966929 12.171463 43 H 4.155962 2.792341 2.085205 5.149541 12.512083 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612655 1.517840 0.000000 15 C 4.645638 4.114305 2.695744 1.577388 0.000000 16 C 5.022730 5.027742 3.891037 2.589657 1.476470 17 C 5.728349 5.713260 4.984773 3.826577 2.448481 18 C 6.292923 5.846761 5.306315 4.376083 2.812364 19 C 5.791599 4.944935 4.520748 3.905633 2.442102 20 C 4.865337 3.896878 3.187935 2.689687 1.467322 21 C 5.470358 4.785870 2.599133 1.467167 1.586474 22 C 6.606362 6.171985 3.887748 2.619464 2.679734 23 C 8.505350 8.404687 6.089234 4.792606 4.887779 24 C 8.791701 8.375987 6.050791 4.834704 4.713026 25 C 10.189127 9.646970 7.336458 6.189840 5.937991 26 C 11.279897 10.865246 8.500221 7.333213 7.179259 27 C 12.569535 12.058006 9.711219 8.584657 8.344793 28 C 12.872746 12.166300 9.906934 8.852477 8.463097 29 C 11.938170 11.099420 8.935711 7.939739 7.447835 30 C 10.575019 9.796141 7.606981 6.570266 6.118735 31 C 14.267807 13.502746 11.268998 10.247555 9.817096 32 H 1.080241 3.137408 4.463141 4.870755 5.412248 33 H 3.151316 1.079551 2.875801 4.062006 4.425172 34 H 5.110742 5.455510 4.160092 2.758282 2.217626 35 H 7.344686 6.893870 6.352799 5.386285 3.812876 36 H 5.942256 4.881176 2.756778 2.175344 2.211878 37 H 9.280255 9.329171 7.031026 5.733450 5.866066 38 H 11.216781 10.978729 8.584427 7.387146 7.378662 39 H 13.423798 12.994113 10.615888 9.476088 9.294655 40 H 12.359271 11.379013 9.330762 8.420096 7.826561 41 H 9.895974 8.990342 6.913063 5.949655 5.389092 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175885 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741352 4.074378 3.659008 2.644538 22 C 3.098135 4.146480 4.665076 4.599595 3.857581 23 C 4.748969 5.607965 6.340008 6.639625 6.124034 24 C 4.809400 5.543636 5.970778 6.148823 5.719935 25 C 6.040924 6.588718 6.823548 7.025071 6.759296 26 C 7.158621 7.707391 8.051503 8.348658 8.088129 27 C 8.344273 8.780542 8.990144 9.289444 9.131961 28 C 8.571417 8.888126 8.870732 9.091451 9.043095 29 C 7.672987 7.947832 7.781659 7.900399 7.884190 30 C 6.366487 6.747139 6.681475 6.777194 6.654639 31 C 9.926309 10.165989 10.063036 10.287626 10.314565 32 H 5.547567 6.175071 6.865743 6.523162 5.705491 33 H 5.512924 6.113392 6.001606 4.919218 3.920746 34 H 1.082050 2.112245 3.396711 3.865780 3.430146 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395213 4.393310 3.715558 2.709082 37 H 5.579843 6.384198 7.203215 7.608182 7.135637 38 H 7.262640 7.902397 8.425954 8.776085 8.434431 39 H 9.230055 9.676638 9.957063 10.306622 10.140544 40 H 8.130074 8.300105 7.946978 7.990533 8.072025 41 H 5.773663 6.113705 5.893160 5.864583 5.763498 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676244 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829851 7.727397 6.620195 5.705426 4.229637 32 H 6.295443 7.319362 9.048542 9.453891 10.879167 33 H 5.003014 6.456215 8.792541 8.603234 9.779521 34 H 2.953479 3.063032 4.299727 4.663298 5.987360 35 H 4.923415 5.325347 6.754652 6.300157 6.963824 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737434 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953959 6.157769 5.889765 4.632822 3.404749 41 H 4.484962 3.744565 4.035312 2.679169 2.147681 42 H 2.758852 4.154233 6.485943 6.219239 7.373018 43 H 3.082916 4.120040 6.095588 6.159889 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227969 13.598337 12.712985 11.340643 33 H 11.050880 12.175498 12.169777 11.034500 9.786393 34 H 6.960544 8.219206 8.620568 7.867104 6.541917 35 H 8.145424 8.963257 8.751266 7.671504 6.704276 36 H 6.255147 7.325407 7.327906 6.258895 4.971222 37 H 2.922555 4.252531 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736073 9.783905 8.717535 7.449432 43 H 8.518505 9.747290 10.032384 9.151075 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006973 5.504085 6.080879 0.000000 35 H 9.853130 7.879710 6.995923 4.191210 0.000000 36 H 8.646042 6.865142 4.864159 3.963008 5.178556 37 H 6.621966 9.745315 9.770889 5.004838 7.558322 38 H 4.582936 11.781740 11.257361 6.905172 8.589665 39 H 2.675690 14.045566 13.147776 9.024565 9.917499 40 H 2.676308 13.174795 11.220718 8.448212 7.758620 41 H 4.595884 10.705689 8.914610 6.104870 5.946228 42 H 11.092769 5.195700 2.573314 4.785295 6.272447 43 H 11.397368 4.810912 3.530612 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279709 0.000000 39 H 8.314143 4.705903 2.453791 0.000000 40 H 6.590734 6.321170 4.956572 4.303199 0.000000 41 H 4.194837 4.776305 4.296273 4.955355 2.475330 42 H 2.491768 7.491312 8.824403 10.690177 8.997791 43 H 3.227706 6.971440 8.519136 10.597564 9.609820 41 42 43 41 H 0.000000 42 H 6.657782 0.000000 43 H 7.235672 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798806853 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457324899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000013 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1947 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001285 -0.000000270 -0.000000180 2 9 -0.000000232 -0.000001665 0.000000052 3 9 -0.000001186 0.000001150 0.000000148 4 8 0.000001080 0.000000655 -0.000000147 5 1 0.000001167 0.000000795 -0.000000107 6 7 0.000000065 0.000002034 -0.000000008 7 7 0.000000812 0.000001510 -0.000000052 8 7 0.000000316 0.000001748 -0.000000074 9 7 0.000000107 -0.000000162 0.000000032 10 7 -0.000001093 -0.000001993 -0.000000015 11 6 0.000000636 0.000001594 -0.000000079 12 6 -0.000000272 0.000002114 0.000000065 13 6 0.000000281 0.000001696 -0.000000073 14 6 0.000000444 0.000000791 0.000000030 15 6 -0.000000324 0.000000331 0.000000153 16 6 0.000000047 -0.000000521 0.000000102 17 6 -0.000000562 -0.000001001 -0.000000034 18 6 -0.000001226 -0.000000832 0.000000039 19 6 -0.000001488 -0.000000179 0.000000030 20 6 -0.000001040 0.000000460 0.000000135 21 6 0.000000050 0.000000586 -0.000000130 22 6 0.000000291 0.000000099 -0.000000030 23 6 0.000001325 -0.000000727 -0.000000045 24 6 0.000000395 -0.000000545 -0.000000071 25 6 0.000000224 -0.000000886 0.000000003 26 6 0.000000660 -0.000001211 -0.000000125 27 6 0.000000342 -0.000001680 -0.000000059 28 6 -0.000000436 -0.000001484 -0.000000052 29 6 -0.000000793 -0.000000991 -0.000000042 30 6 -0.000000523 -0.000000858 0.000000050 31 6 -0.000000673 -0.000001567 0.000000466 32 1 0.000001031 0.000001436 -0.000000111 33 1 -0.000000702 0.000002364 0.000000046 34 1 0.000000580 -0.000000624 0.000000002 35 1 -0.000001655 -0.000001328 0.000000132 36 1 -0.000000395 0.000000909 0.000000033 37 1 0.000001664 -0.000001058 -0.000000137 38 1 0.000001212 -0.000001262 -0.000000112 39 1 0.000000659 -0.000001772 -0.000000037 40 1 -0.000001491 -0.000001005 0.000000164 41 1 -0.000000943 -0.000000540 0.000000108 42 1 -0.000000318 0.000001867 0.000000011 43 1 0.000000677 0.000002022 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002364 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000058 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 124 209 DE= -1.64D-11 DEPred=-1.80D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00421 0.00712 0.00883 0.01148 0.01302 Eigenvalues --- 0.01315 0.01620 0.01648 0.01777 0.01831 Eigenvalues --- 0.01897 0.01960 0.02059 0.02088 0.02106 Eigenvalues --- 0.02139 0.02158 0.02168 0.02203 0.02213 Eigenvalues --- 0.02242 0.02258 0.02300 0.02410 0.02468 Eigenvalues --- 0.02532 0.02603 0.02643 0.02711 0.03030 Eigenvalues --- 0.03570 0.04953 0.05251 0.05487 0.05806 Eigenvalues --- 0.06053 0.06416 0.06844 0.07330 0.07999 Eigenvalues --- 0.08344 0.09119 0.09262 0.10414 0.12815 Eigenvalues --- 0.13371 0.14989 0.15769 0.15875 0.15973 Eigenvalues --- 0.16001 0.16007 0.16019 0.16058 0.16103 Eigenvalues --- 0.16813 0.17910 0.18428 0.20290 0.21416 Eigenvalues --- 0.21980 0.22557 0.22878 0.23171 0.23910 Eigenvalues --- 0.24279 0.24412 0.24607 0.25006 0.25020 Eigenvalues --- 0.25740 0.25886 0.26100 0.27330 0.28364 Eigenvalues --- 0.29294 0.30091 0.30954 0.31299 0.32468 Eigenvalues --- 0.33127 0.33501 0.34429 0.34848 0.35030 Eigenvalues --- 0.35087 0.35241 0.35323 0.35403 0.35426 Eigenvalues --- 0.35484 0.35552 0.35700 0.35795 0.35984 Eigenvalues --- 0.36031 0.36152 0.36780 0.40829 0.41814 Eigenvalues --- 0.42588 0.42805 0.43505 0.45866 0.46631 Eigenvalues --- 0.46801 0.47875 0.48485 0.48697 0.49984 Eigenvalues --- 0.50697 0.51396 0.52075 0.52579 0.54208 Eigenvalues --- 0.54924 0.56968 0.58158 0.58800 0.61384 Eigenvalues --- 0.64854 0.67811 1.28599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.53976266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.20567071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98084 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 0.00000 0.00000 0.00000 0.00000 2.11321 A26 2.02370 -0.00000 0.00000 -0.00000 -0.00000 2.02370 A27 2.16543 0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95360 -0.00000 0.00000 0.00000 0.00000 1.95360 A29 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 A32 2.08339 -0.00000 0.00000 0.00000 0.00000 2.08339 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10727 -0.00000 0.00000 -0.00000 -0.00000 2.10727 A35 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A37 2.04408 0.00000 0.00000 0.00000 0.00000 2.04409 A38 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A39 2.16546 -0.00000 0.00000 -0.00000 -0.00000 2.16546 A40 2.11614 -0.00000 0.00000 -0.00000 -0.00000 2.11614 A41 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 A42 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A43 2.11020 0.00000 0.00000 0.00000 0.00000 2.11020 A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 0.00000 0.00000 -0.00000 -0.00000 2.02675 A46 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A47 1.92618 0.00000 0.00000 -0.00000 -0.00000 1.92618 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 0.00000 0.00000 0.00000 0.00000 1.93173 A53 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 -0.00000 0.00000 0.00000 0.00000 2.24908 A55 1.99708 0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 -0.00000 0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 -0.00000 0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D1 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00001 -0.00001 3.13209 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 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2.44270 -0.00000 0.00000 -0.00001 -0.00001 2.44269 D42 -0.10826 0.00000 0.00000 0.00000 0.00000 -0.10825 D43 0.08116 0.00000 0.00000 0.00001 0.00001 0.08116 D44 2.67814 0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 0.00000 0.00000 0.00000 0.00000 -2.39967 D46 0.19731 -0.00000 0.00000 -0.00000 -0.00000 0.19731 D47 -2.87510 0.00000 0.00000 0.00002 0.00002 -2.87508 D48 0.28283 0.00000 0.00000 0.00002 0.00002 0.28285 D49 -0.25399 0.00000 0.00000 0.00001 0.00001 -0.25398 D50 2.90395 0.00000 0.00000 0.00001 0.00001 2.90396 D51 2.30981 0.00000 0.00000 0.00002 0.00002 2.30983 D52 -0.81544 0.00000 0.00000 0.00002 0.00002 -0.81542 D53 0.02046 -0.00000 0.00000 -0.00002 -0.00002 0.02044 D54 3.06499 -0.00000 0.00000 -0.00002 -0.00002 3.06497 D55 -2.55091 -0.00000 0.00000 -0.00001 -0.00001 -2.55092 D56 0.49362 -0.00000 0.00000 -0.00001 -0.00001 0.49361 D57 1.17486 -0.00000 0.00000 -0.00002 -0.00002 1.17484 D58 -2.06380 -0.00000 0.00000 -0.00002 -0.00002 -2.06382 D59 -0.23622 0.00000 0.00000 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0.00000 1.28510 D78 -1.87336 -0.00000 0.00000 0.00000 0.00000 -1.87336 D79 -2.66927 0.00000 0.00000 0.00000 0.00000 -2.66926 D80 0.45546 -0.00000 0.00000 0.00000 0.00000 0.45546 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12201 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 -0.00001 -0.00001 -2.95251 D86 0.18970 -0.00000 0.00000 -0.00001 -0.00001 0.18969 D87 0.19964 -0.00000 0.00000 -0.00001 -0.00001 0.19963 D88 -2.94135 -0.00000 0.00000 -0.00001 -0.00001 -2.94136 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.699809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727206 5.241093 7.313616 2 9 0 -1.081349 8.017125 3.886856 3 9 0 3.942456 9.708330 4.066168 4 8 0 3.113867 5.632732 4.849613 5 1 0 3.282127 5.418399 3.910323 6 7 0 5.206239 7.486953 0.927407 7 7 0 4.349413 6.049177 2.434151 8 7 0 4.957285 7.084208 3.061995 9 7 0 2.067184 7.504674 8.473894 10 7 0 -0.540576 9.411101 15.373831 11 6 0 4.522817 6.339693 1.157289 12 6 0 5.457080 7.928646 2.149192 13 6 0 4.960864 7.154023 4.513253 14 6 0 3.562651 6.916481 5.054003 15 6 0 2.450271 8.030527 4.955650 16 6 0 1.092425 7.559614 4.617332 17 6 0 0.153119 8.435545 4.211264 18 6 0 0.395684 9.854125 4.353525 19 6 0 1.685395 10.264651 4.333134 20 6 0 2.693469 9.394605 4.472763 21 6 0 3.119540 7.537869 6.307043 22 6 0 2.338257 6.871699 7.369265 23 6 0 1.066922 5.465431 8.879555 24 6 0 1.346006 6.720203 9.346125 25 6 0 0.942470 7.281829 10.650010 26 6 0 0.409300 6.470508 11.659569 27 6 0 0.024135 7.012981 12.874868 28 6 0 0.174537 8.386487 13.099258 29 6 0 0.712723 9.206911 12.101790 30 6 0 1.092279 8.653147 10.889211 31 6 0 -0.220856 8.953112 14.357208 32 1 0 4.143340 5.700725 0.373300 33 1 0 5.982890 8.833429 2.414374 34 1 0 0.856108 6.508072 4.713492 35 1 0 -0.443188 10.491872 4.627447 36 1 0 3.765441 8.310124 6.711940 37 1 0 0.508863 4.673439 9.356974 38 1 0 0.301156 5.402506 11.506944 39 1 0 -0.386385 6.377573 13.651150 40 1 0 0.829864 10.270143 12.277774 41 1 0 1.509423 9.282299 10.112220 42 1 0 5.360754 8.120039 4.807274 43 1 0 5.603794 6.363895 4.908952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228482 0.000000 3 F 5.950585 5.303861 0.000000 4 O 2.854386 4.920576 4.232120 0.000000 5 H 3.745880 5.078764 4.343250 0.978016 0.000000 6 N 7.611257 6.969446 4.047652 4.816623 4.108395 7 N 5.598049 5.956203 4.027219 2.744897 1.927710 8 N 5.648608 6.165698 2.987349 2.949670 2.510126 9 N 2.566248 5.587198 5.272646 4.211309 5.162830 10 N 9.354083 11.583877 12.167546 11.763936 12.726616 11 C 6.850017 6.455307 4.488441 4.014747 3.157102 12 C 6.914201 6.765970 3.022608 4.249016 3.759433 13 C 4.685924 6.135605 2.785950 2.416374 2.488789 14 C 3.358814 4.913287 2.985714 1.375207 1.905505 15 C 3.723409 3.689829 2.415122 2.490185 2.933923 16 C 3.612261 2.338420 3.611570 2.802330 3.143160 17 C 4.723015 1.343215 4.000014 4.126655 4.357113 18 C 5.640493 2.402910 3.561380 5.045273 5.310711 19 C 5.841332 3.592409 2.339891 4.874623 5.120007 20 C 5.124039 4.060786 1.350449 3.804003 4.058703 21 C 2.868269 4.871802 3.226393 2.398683 3.203569 22 C 1.742228 5.013270 4.640084 2.912946 3.868753 23 C 1.714196 6.004436 7.031328 4.523096 5.440828 24 C 2.542474 6.113729 6.599122 4.952428 5.915336 25 C 3.988977 7.097658 7.631172 6.409297 7.373584 26 C 4.704853 8.064064 8.979222 7.375096 8.331319 27 C 6.080096 9.111244 10.010562 8.709549 9.670588 28 C 6.765940 9.304947 9.876295 9.180385 10.144121 29 C 6.299484 8.492316 8.674896 8.434116 9.383751 30 C 4.982984 7.359495 7.469326 7.048863 7.997744 31 C 8.196720 10.547265 11.126951 10.608471 11.571625 32 H 7.363216 6.708811 5.453303 4.593671 3.651291 33 H 7.417432 7.262095 2.767173 4.940257 4.603739 34 H 3.020711 2.591198 4.492907 2.425329 2.778135 35 H 6.284648 2.660845 4.490305 6.026046 6.335011 36 H 3.733011 5.617679 2.997736 3.325844 4.055209 37 H 2.445793 6.605392 8.070459 5.293637 6.157269 38 H 4.432118 8.173940 9.336184 7.230795 8.160581 39 H 6.776665 9.925349 11.031985 9.501242 10.452832 40 H 7.123162 8.895860 8.799678 9.049852 9.978339 41 H 4.920464 6.860607 6.531148 6.602167 7.519025 42 H 5.269986 6.508337 2.254656 3.352162 3.524780 43 H 4.697981 6.961967 3.828260 2.595738 2.698400 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173338 6.618576 6.149645 0.000000 10 N 15.666123 14.235514 13.682917 7.618662 0.000000 11 C 1.355033 1.320926 2.090686 7.805128 15.400701 12 C 1.323167 2.200120 1.340179 7.188394 14.596597 13 C 3.609618 2.432534 1.452940 4.917623 12.381939 14 C 4.478350 2.869641 2.437465 3.778630 11.382374 15 C 4.910965 3.726989 3.281244 3.577893 10.926558 16 C 5.526689 4.201866 4.193116 3.978221 11.036166 17 C 6.100621 5.144101 5.121225 4.764471 11.226568 18 C 6.362644 5.813227 5.490783 5.029043 11.068876 19 C 5.631246 5.336043 4.736694 4.990904 11.295153 20 C 4.745809 4.253232 3.528890 4.469130 11.370691 21 C 5.770389 4.327596 3.756787 2.409108 9.955506 22 C 7.078234 5.392277 5.045498 1.301669 8.877461 23 C 9.190057 7.256634 7.183270 2.307292 7.767109 24 C 9.293230 7.566117 7.257006 1.377055 6.865374 25 C 10.618418 8.979256 8.586953 2.459699 5.389593 26 C 11.799283 10.040436 9.745721 3.737192 4.831676 27 C 13.031527 11.342202 10.983330 4.876924 3.509229 28 C 13.201559 11.689188 11.194519 5.074810 2.595169 29 C 12.166215 10.800928 10.209802 4.230107 3.509802 30 C 10.840766 9.427493 8.869338 2.846610 4.832445 31 C 14.558934 13.095018 12.565341 6.476611 1.159956 32 H 2.151139 2.100236 3.131391 8.554781 16.146885 33 H 2.151106 3.228110 2.128626 7.335948 14.520222 34 H 5.849469 4.196327 4.458590 4.074376 11.136478 35 H 7.391607 6.893266 6.574794 5.479094 10.801034 36 H 6.017835 4.873642 4.030566 2.576298 9.735620 37 H 10.051806 8.035419 8.076325 3.350236 7.729769 38 H 11.846154 9.956010 9.789015 4.091131 5.632954 39 H 13.942805 12.180177 11.882102 5.839035 3.491947 40 H 12.479168 11.273895 10.588502 4.862950 3.493083 41 H 10.062331 8.801783 8.150155 2.480960 5.648331 42 H 3.934215 3.308020 2.069235 4.966929 12.171469 43 H 4.155961 2.792340 2.085204 5.149544 12.512092 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054502 3.612654 1.517839 0.000000 15 C 4.645634 4.114302 2.695746 1.577390 0.000000 16 C 5.022718 5.027734 3.891035 2.589656 1.476470 17 C 5.728318 5.713238 4.984768 3.826575 2.448481 18 C 6.292884 5.846733 5.306311 4.376083 2.812365 19 C 5.791567 4.944910 4.520746 3.905635 2.442103 20 C 4.865323 3.896866 3.187934 2.689687 1.467322 21 C 5.470355 4.785867 2.599133 1.467167 1.586473 22 C 6.606360 6.171982 3.887748 2.619463 2.679733 23 C 8.505347 8.404683 6.089230 4.792604 4.887781 24 C 8.791698 8.375984 6.050790 4.834703 4.713028 25 C 10.189124 9.646967 7.336457 6.189839 5.937992 26 C 11.279895 10.865243 8.500221 7.333213 7.179259 27 C 12.569532 12.058004 9.711220 8.584657 8.344793 28 C 12.872744 12.166299 9.906936 8.852477 8.463098 29 C 11.938168 11.099418 8.935712 7.939739 7.447837 30 C 10.575016 9.796138 7.606981 6.570266 6.118738 31 C 14.267805 13.502746 11.269002 10.247556 9.817097 32 H 1.080241 3.137409 4.463141 4.870754 5.412244 33 H 3.151316 1.079551 2.875801 4.062005 4.425170 34 H 5.110742 5.455511 4.160092 2.758282 2.217626 35 H 7.344643 6.893840 6.352798 5.386289 3.812878 36 H 5.942253 4.881172 2.756779 2.175343 2.211877 37 H 9.280252 9.329166 7.031020 5.733447 5.866069 38 H 11.216778 10.978727 8.584428 7.387145 7.378662 39 H 13.423795 12.994112 10.615889 9.476087 9.294654 40 H 12.359269 11.379012 9.330764 8.420097 7.826564 41 H 9.895972 8.990339 6.913063 5.949655 5.389095 42 H 4.146585 2.666705 1.086070 2.177752 2.915637 43 H 3.904366 3.175886 1.092814 2.119589 3.567149 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783811 2.389215 1.353625 0.000000 20 C 2.439556 2.727922 2.346315 1.338913 0.000000 21 C 2.639088 3.741359 4.074391 3.659019 2.644539 22 C 3.098138 4.146495 4.665099 4.599613 3.857584 23 C 4.748978 5.607990 6.340043 6.639650 6.124041 24 C 4.809407 5.543662 5.970816 6.148852 5.719943 25 C 6.040931 6.588747 6.823592 7.025103 6.759304 26 C 7.158625 7.707415 8.051542 8.348687 8.088136 27 C 8.344277 8.780568 8.990186 9.289476 9.131969 28 C 8.571423 8.888155 8.870779 9.091486 9.043104 29 C 7.672996 7.947865 7.781710 7.900438 7.884202 30 C 6.366496 6.747174 6.681526 6.777232 6.654651 31 C 9.926315 10.166018 10.063082 10.287662 10.314575 32 H 5.547554 6.175036 6.865701 6.523128 5.705477 33 H 5.512919 6.113375 6.001583 4.919197 3.920736 34 H 1.082050 2.112245 3.396710 3.865782 3.430148 35 H 3.310037 2.181116 1.088788 2.160813 3.326640 36 H 3.477881 4.395223 4.393327 3.715573 2.709084 37 H 5.579853 6.384225 7.203251 7.608209 7.135645 38 H 7.262642 7.902417 8.425987 8.776110 8.434436 39 H 9.230057 9.676661 9.957102 10.306651 10.140551 40 H 8.130084 8.300139 7.947031 7.990573 8.072037 41 H 5.773675 6.113742 5.893214 5.864624 5.763511 42 H 4.309152 5.251118 5.278719 4.281639 2.975034 43 H 4.676242 5.872680 6.294015 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028386 2.508343 1.400615 27 C 7.279655 5.973842 4.409631 3.779562 2.421903 28 C 7.451670 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768408 2.486316 1.400062 31 C 8.829854 7.727398 6.620195 5.705427 4.229638 32 H 6.295440 7.319360 9.048540 9.453888 10.879164 33 H 5.003011 6.456213 8.792537 8.603231 9.779519 34 H 2.953474 3.063025 4.299724 4.663292 5.987353 35 H 4.923434 5.325378 6.754699 6.300209 6.963884 36 H 1.085130 2.130258 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840319 2.737431 2.738097 2.162748 39 H 8.220323 6.865122 5.070722 4.653150 3.404464 40 H 6.953960 6.157770 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035314 2.679169 2.147681 42 H 2.758853 4.154232 6.485939 6.219237 7.373017 43 H 3.082920 4.120041 6.095582 6.159888 7.451864 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720391 32 H 11.912828 13.227966 13.598335 12.712983 11.340641 33 H 11.050879 12.175497 12.169777 11.034499 9.786390 34 H 6.960534 8.219196 8.620560 7.867098 6.541913 35 H 8.145480 8.963316 8.751332 7.671575 6.704346 36 H 6.255150 7.325410 7.327909 6.258897 4.971222 37 H 2.922552 4.252529 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084046 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736075 9.783907 8.717536 7.449432 43 H 8.518507 9.747293 10.032389 9.151078 7.833131 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458532 4.166984 0.000000 34 H 10.006964 5.504086 6.080881 0.000000 35 H 9.853196 7.879663 6.995898 4.191209 0.000000 36 H 8.646047 6.865138 4.864155 3.963004 5.178580 37 H 6.621966 9.745314 9.770884 5.004836 7.558372 38 H 4.582937 11.781737 11.257360 6.905160 8.589713 39 H 2.675690 14.045562 13.147776 9.024553 9.917555 40 H 2.676309 13.174794 11.220716 8.448208 7.758693 41 H 4.595884 10.705688 8.914607 6.104869 5.946301 42 H 11.092773 5.195701 2.573315 4.785297 6.272453 43 H 11.397374 4.810911 3.530614 4.753894 7.327034 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591477 2.279704 0.000000 39 H 8.314147 4.705899 2.453791 0.000000 40 H 6.590735 6.321171 4.956572 4.303199 0.000000 41 H 4.194835 4.776307 4.296273 4.955355 2.475330 42 H 2.491768 7.491306 8.824403 10.690179 8.997793 43 H 3.227711 6.971432 8.519139 10.597568 9.609824 41 42 43 41 H 0.000000 42 H 6.657781 0.000000 43 H 7.235672 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797531711 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456049805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000011 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1190 248. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1216 256. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001469 -0.000000338 0.000000013 2 9 -0.000000267 -0.000001643 0.000000060 3 9 -0.000001194 0.000001212 0.000000062 4 8 0.000001078 0.000000586 0.000000020 5 1 0.000001231 0.000000832 -0.000000097 6 7 -0.000000218 0.000002193 -0.000000100 7 7 0.000000883 0.000001428 -0.000000143 8 7 0.000000161 0.000001811 -0.000000049 9 7 0.000000109 -0.000000126 0.000000017 10 7 -0.000000857 -0.000001882 0.000000285 11 6 0.000000940 0.000001564 -0.000000022 12 6 0.000000016 0.000001871 -0.000000106 13 6 0.000000178 0.000001716 -0.000000008 14 6 0.000000196 0.000000926 -0.000000113 15 6 -0.000000116 0.000000163 -0.000000135 16 6 -0.000000034 -0.000000403 -0.000000141 17 6 -0.000000423 -0.000001060 0.000000108 18 6 -0.000001363 -0.000000770 0.000000248 19 6 -0.000001451 -0.000000127 0.000000340 20 6 -0.000001124 0.000000365 -0.000000068 21 6 -0.000000035 0.000000551 0.000000110 22 6 0.000000434 0.000000105 -0.000000070 23 6 0.000000965 -0.000000677 -0.000000238 24 6 0.000000625 -0.000000644 -0.000000008 25 6 0.000000147 -0.000000869 -0.000000028 26 6 0.000000648 -0.000001271 0.000000022 27 6 0.000000344 -0.000001308 0.000000068 28 6 -0.000000397 -0.000001368 0.000000163 29 6 -0.000001001 -0.000001150 0.000000251 30 6 -0.000000648 -0.000000754 0.000000074 31 6 -0.000000805 -0.000001951 -0.000000434 32 1 0.000001026 0.000001472 -0.000000082 33 1 -0.000000737 0.000002358 0.000000059 34 1 0.000000624 -0.000000616 -0.000000118 35 1 -0.000001612 -0.000001376 0.000000238 36 1 -0.000000416 0.000000885 0.000000036 37 1 0.000001599 -0.000001031 -0.000000170 38 1 0.000001283 -0.000001292 -0.000000092 39 1 0.000000771 -0.000001779 -0.000000078 40 1 -0.000001472 -0.000001063 0.000000118 41 1 -0.000000932 -0.000000522 0.000000073 42 1 -0.000000294 0.000001923 0.000000020 43 1 0.000000670 0.000002056 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002358 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000093 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 124 210 DE= 8.19D-12 DEPred=-1.70D-11 R=-4.82D-01 Trust test=-4.82D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00463 0.00712 0.00889 0.01148 0.01311 Eigenvalues --- 0.01431 0.01621 0.01646 0.01777 0.01831 Eigenvalues --- 0.01898 0.01961 0.02073 0.02088 0.02107 Eigenvalues --- 0.02139 0.02159 0.02168 0.02203 0.02213 Eigenvalues --- 0.02242 0.02259 0.02303 0.02420 0.02467 Eigenvalues --- 0.02533 0.02606 0.02671 0.02732 0.03034 Eigenvalues --- 0.03564 0.05056 0.05258 0.05478 0.05759 Eigenvalues --- 0.05951 0.06352 0.06807 0.07315 0.07919 Eigenvalues --- 0.08374 0.09126 0.09274 0.10410 0.12806 Eigenvalues --- 0.13384 0.14980 0.15767 0.15875 0.15973 Eigenvalues --- 0.16001 0.16007 0.16019 0.16058 0.16102 Eigenvalues --- 0.16783 0.17913 0.18433 0.20278 0.21374 Eigenvalues --- 0.21980 0.22557 0.22877 0.23178 0.23908 Eigenvalues --- 0.24279 0.24415 0.24608 0.25006 0.25023 Eigenvalues --- 0.25772 0.25895 0.26114 0.27352 0.28453 Eigenvalues --- 0.29293 0.30078 0.30934 0.31349 0.32466 Eigenvalues --- 0.33142 0.33446 0.34428 0.34845 0.35029 Eigenvalues --- 0.35089 0.35241 0.35321 0.35401 0.35426 Eigenvalues --- 0.35490 0.35552 0.35700 0.35795 0.35984 Eigenvalues --- 0.36035 0.36145 0.36761 0.40798 0.41791 Eigenvalues --- 0.42591 0.42847 0.43512 0.45871 0.46637 Eigenvalues --- 0.46776 0.47874 0.48484 0.48693 0.49985 Eigenvalues --- 0.50684 0.51393 0.52092 0.52579 0.54242 Eigenvalues --- 0.54920 0.56966 0.58174 0.58717 0.61379 Eigenvalues --- 0.64836 0.67794 1.28617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.63757363D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.62581216D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98084 0.00000 0.00000 -0.00001 -0.00001 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11321 -0.00000 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D41 2.44269 0.00000 0.00000 0.00001 0.00001 2.44270 D42 -0.10825 -0.00000 0.00000 -0.00000 -0.00000 -0.10826 D43 0.08116 -0.00000 0.00000 -0.00001 -0.00001 0.08116 D44 2.67814 -0.00000 0.00000 -0.00000 -0.00000 2.67814 D45 -2.39967 -0.00000 0.00000 -0.00000 -0.00000 -2.39967 D46 0.19731 0.00000 0.00000 0.00000 0.00000 0.19731 D47 -2.87508 -0.00000 0.00000 -0.00002 -0.00002 -2.87511 D48 0.28285 -0.00000 0.00000 -0.00002 -0.00002 0.28283 D49 -0.25398 -0.00000 0.00000 -0.00001 -0.00001 -0.25399 D50 2.90396 -0.00000 0.00000 -0.00001 -0.00001 2.90395 D51 2.30983 -0.00000 0.00000 -0.00003 -0.00003 2.30980 D52 -0.81542 -0.00000 0.00000 -0.00002 -0.00002 -0.81544 D53 0.02044 0.00000 0.00000 0.00003 0.00003 0.02047 D54 3.06497 0.00000 0.00000 0.00003 0.00003 3.06500 D55 -2.55092 -0.00000 0.00000 0.00001 0.00001 -2.55091 D56 0.49361 0.00000 0.00000 0.00001 0.00001 0.49362 D57 1.17484 0.00000 0.00000 0.00003 0.00003 1.17486 D58 -2.06382 0.00000 0.00000 0.00003 0.00003 -2.06379 D59 -0.23623 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0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.254444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727202 5.241091 7.313610 2 9 0 -1.081360 8.017136 3.886893 3 9 0 3.942445 9.708331 4.066148 4 8 0 3.113871 5.632730 4.849608 5 1 0 3.282134 5.418396 3.910319 6 7 0 5.206251 7.486944 0.927403 7 7 0 4.349426 6.049169 2.434148 8 7 0 4.957292 7.084205 3.061991 9 7 0 2.067184 7.504671 8.473889 10 7 0 -0.540563 9.411105 15.373827 11 6 0 4.522833 6.339683 1.157286 12 6 0 5.457088 7.928641 2.149187 13 6 0 4.960866 7.154026 4.513249 14 6 0 3.562652 6.916480 5.053998 15 6 0 2.450274 8.030523 4.955644 16 6 0 1.092424 7.559613 4.617333 17 6 0 0.153112 8.435551 4.211293 18 6 0 0.395679 9.854129 4.353575 19 6 0 1.685390 10.264652 4.333169 20 6 0 2.693466 9.394605 4.472766 21 6 0 3.119542 7.537866 6.307039 22 6 0 2.338258 6.871696 7.369261 23 6 0 1.066912 5.465433 8.879546 24 6 0 1.346000 6.720203 9.346118 25 6 0 0.942463 7.281831 10.650001 26 6 0 0.409303 6.470509 11.659565 27 6 0 0.024139 7.012984 12.874864 28 6 0 0.174534 8.386490 13.099250 29 6 0 0.712711 9.206915 12.101777 30 6 0 1.092265 8.653151 10.889198 31 6 0 -0.220853 8.953116 14.357201 32 1 0 4.143359 5.700712 0.373298 33 1 0 5.982895 8.833426 2.414369 34 1 0 0.856110 6.508069 4.713477 35 1 0 -0.443187 10.491872 4.627522 36 1 0 3.765442 8.310121 6.711937 37 1 0 0.508847 4.673444 9.356963 38 1 0 0.301167 5.402505 11.506944 39 1 0 -0.386372 6.377575 13.651150 40 1 0 0.829847 10.270148 12.277758 41 1 0 1.509403 9.282303 10.112204 42 1 0 5.360751 8.120045 4.807268 43 1 0 5.603799 6.363902 4.908954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228464 0.000000 3 F 5.950592 5.303856 0.000000 4 O 2.854389 4.920587 4.232124 0.000000 5 H 3.745883 5.078788 4.343252 0.978016 0.000000 6 N 7.611261 6.969487 4.047652 4.816624 4.108395 7 N 5.598053 5.956240 4.027223 2.744898 1.927710 8 N 5.648611 6.165723 2.987354 2.949670 2.510126 9 N 2.566248 5.587170 5.272656 4.211310 5.162831 10 N 9.354083 11.583836 12.167552 11.763936 12.726616 11 C 6.850021 6.455353 4.488443 4.014748 3.157102 12 C 6.914205 6.766000 3.022611 4.249017 3.759433 13 C 4.685928 6.135615 2.785957 2.416375 2.488789 14 C 3.358817 4.913291 2.985720 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933923 16 C 3.612256 2.338420 3.611567 2.802334 3.143169 17 C 4.722997 1.343215 4.000011 4.126663 4.357131 18 C 5.640468 2.402911 3.561379 5.045278 5.310728 19 C 5.841313 3.592408 2.339892 4.874625 5.120019 20 C 5.124035 4.060785 1.350449 3.804005 4.058708 21 C 2.868269 4.871795 3.226405 2.398683 3.203569 22 C 1.742228 5.013253 4.640094 2.912947 3.868755 23 C 1.714196 6.004401 7.031336 4.523099 5.440831 24 C 2.542474 6.113693 6.599130 4.952430 5.915338 25 C 3.988977 7.097617 7.631181 6.409298 7.373586 26 C 4.704854 8.064028 8.979230 7.375098 8.331321 27 C 6.080097 9.111206 10.010570 8.709551 9.670590 28 C 6.765939 9.304902 9.876302 9.180386 10.144122 29 C 6.299484 8.492266 8.674903 8.434117 9.383752 30 C 4.982983 7.359445 7.469334 7.048864 7.997745 31 C 8.196720 10.547221 11.126958 10.608471 11.571625 32 H 7.363219 6.708865 5.453303 4.593672 3.651291 33 H 7.417436 7.262118 2.767177 4.940258 4.603738 34 H 3.020716 2.591200 4.492903 2.425331 2.778137 35 H 6.284612 2.660848 4.490306 6.026047 6.335026 36 H 3.733012 5.617669 2.997753 3.325844 4.055210 37 H 2.445793 6.605354 8.070466 5.293640 6.157273 38 H 4.432119 8.173912 9.336193 7.230797 8.160584 39 H 6.776666 9.925315 11.031993 9.501244 10.452835 40 H 7.123161 8.895807 8.799685 9.049852 9.978339 41 H 4.920463 6.860554 6.531156 6.602168 7.519025 42 H 5.269991 6.508339 2.254663 3.352163 3.524780 43 H 4.697987 6.961978 3.828267 2.595742 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173342 6.618579 6.149646 0.000000 10 N 15.666124 14.235515 13.682915 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400703 12 C 1.323167 2.200120 1.340179 7.188397 14.596596 13 C 3.609618 2.432535 1.452941 4.917623 12.381934 14 C 4.478352 2.869643 2.437466 3.778631 11.382373 15 C 4.910970 3.726994 3.281247 3.577893 10.926557 16 C 5.526703 4.201880 4.193126 3.978215 11.036160 17 C 6.100656 5.144134 5.121248 4.764445 11.226534 18 C 6.362690 5.813264 5.490809 5.029003 11.068820 19 C 5.631285 5.336072 4.736716 4.990874 11.295111 20 C 4.745825 4.253246 3.528900 4.469123 11.370680 21 C 5.770393 4.327599 3.756790 2.409107 9.955503 22 C 7.078238 5.392280 5.045500 1.301669 8.877460 23 C 9.190061 7.256638 7.183273 2.307292 7.767110 24 C 9.293234 7.566120 7.257008 1.377055 6.865374 25 C 10.618422 8.979259 8.586955 2.459699 5.389592 26 C 11.799286 10.040439 9.745722 3.737190 4.831676 27 C 13.031530 11.342204 10.983330 4.876923 3.509229 28 C 13.201561 11.689191 11.194520 5.074809 2.595169 29 C 12.166218 10.800931 10.209804 4.230107 3.509800 30 C 10.840770 9.427496 8.869340 2.846610 4.832444 31 C 14.558936 13.095020 12.565340 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146889 33 H 2.151106 3.228110 2.128626 7.335950 14.520219 34 H 5.849469 4.196330 4.458590 4.074384 11.136488 35 H 7.391659 6.893304 6.574819 5.479038 10.800954 36 H 6.017840 4.873645 4.030568 2.576296 9.735614 37 H 10.051810 8.035424 8.076330 3.350236 7.729770 38 H 11.846157 9.956013 9.789016 4.091129 5.632954 39 H 13.942807 12.180179 11.882102 5.839034 3.491947 40 H 12.479171 11.273897 10.588503 4.862950 3.493082 41 H 10.062335 8.801786 8.150158 2.480962 5.648329 42 H 3.934214 3.308021 2.069235 4.966929 12.171463 43 H 4.155962 2.792341 2.085205 5.149540 12.512082 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612656 1.517840 0.000000 15 C 4.645640 4.114306 2.695744 1.577387 0.000000 16 C 5.022735 5.027745 3.891038 2.589657 1.476471 17 C 5.728358 5.713266 4.984775 3.826577 2.448481 18 C 6.292932 5.846768 5.306316 4.376082 2.812363 19 C 5.791606 4.944941 4.520749 3.905632 2.442101 20 C 4.865340 3.896880 3.187936 2.689687 1.467322 21 C 5.470359 4.785871 2.599132 1.467167 1.586474 22 C 6.606363 6.171985 3.887748 2.619464 2.679733 23 C 8.505351 8.404687 6.089234 4.792606 4.887778 24 C 8.791702 8.375988 6.050791 4.834704 4.713026 25 C 10.189128 9.646970 7.336458 6.189840 5.937990 26 C 11.279898 10.865246 8.500220 7.333213 7.179259 27 C 12.569536 12.058006 9.711219 8.584657 8.344792 28 C 12.872747 12.166301 9.906934 8.852477 8.463097 29 C 11.938171 11.099421 8.935711 7.939739 7.447834 30 C 10.575020 9.796142 7.606982 6.570267 6.118735 31 C 14.267808 13.502747 11.268998 10.247555 9.817095 32 H 1.080241 3.137408 4.463141 4.870756 5.412250 33 H 3.151316 1.079551 2.875800 4.062006 4.425172 34 H 5.110744 5.455511 4.160092 2.758283 2.217626 35 H 7.344697 6.893878 6.352799 5.386284 3.812875 36 H 5.942257 4.881176 2.756778 2.175344 2.211879 37 H 9.280256 9.329171 7.031026 5.733450 5.866065 38 H 11.216781 10.978729 8.584427 7.387145 7.378662 39 H 13.423798 12.994113 10.615887 9.476088 9.294655 40 H 12.359272 11.379014 9.330763 8.420097 7.826561 41 H 9.895976 8.990343 6.913064 5.949656 5.389091 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175885 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741350 4.074375 3.659005 2.644538 22 C 3.098134 4.146476 4.665071 4.599591 3.857580 23 C 4.748968 5.607960 6.340002 6.639620 6.124033 24 C 4.809398 5.543630 5.970770 6.148818 5.719934 25 C 6.040921 6.588711 6.823539 7.025064 6.759294 26 C 7.158619 7.707385 8.051495 8.348652 8.088128 27 C 8.344271 8.780536 8.990135 9.289438 9.131960 28 C 8.571415 8.888118 8.870721 9.091443 9.043093 29 C 7.672984 7.947824 7.781648 7.900391 7.884189 30 C 6.366483 6.747131 6.681463 6.777186 6.654638 31 C 9.926307 10.165981 10.063025 10.287619 10.314564 32 H 5.547572 6.175081 6.865755 6.523170 5.705494 33 H 5.512926 6.113396 6.001611 4.919223 3.920747 34 H 1.082050 2.112246 3.396711 3.865780 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395212 4.393306 3.715555 2.709082 37 H 5.579841 6.384193 7.203208 7.608178 7.135636 38 H 7.262639 7.902392 8.425947 8.776080 8.434430 39 H 9.230054 9.676632 9.957055 10.306616 10.140543 40 H 8.130071 8.300095 7.946965 7.990524 8.072023 41 H 5.773659 6.113695 5.893147 5.864574 5.763496 42 H 4.309150 5.251118 5.278715 4.281634 2.975030 43 H 4.676245 5.872687 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475934 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829851 7.727397 6.620195 5.705426 4.229637 32 H 6.295444 7.319364 9.048543 9.453892 10.879168 33 H 5.003014 6.456216 8.792541 8.603235 9.779521 34 H 2.953480 3.063033 4.299727 4.663298 5.987360 35 H 4.923410 5.325339 6.754642 6.300144 6.963809 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840318 2.737434 2.738097 2.162747 39 H 8.220320 6.865122 5.070724 4.653151 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758852 4.154233 6.485944 6.219239 7.373018 43 H 3.082915 4.120039 6.095588 6.159888 7.451863 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912833 13.227970 13.598339 12.712987 11.340645 33 H 11.050880 12.175498 12.169778 11.034501 9.786393 34 H 6.960544 8.219206 8.620568 7.867103 6.541916 35 H 8.145411 8.963242 8.751250 7.671486 6.704259 36 H 6.255147 7.325407 7.327906 6.258896 4.971223 37 H 2.922555 4.252531 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736073 9.783905 8.717536 7.449433 43 H 8.518504 9.747289 10.032384 9.151075 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005799 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006973 5.504088 6.080880 0.000000 35 H 9.853114 7.879723 6.995929 4.191210 0.000000 36 H 8.646042 6.865143 4.864159 3.963009 5.178550 37 H 6.621966 9.745317 9.770889 5.004838 7.558312 38 H 4.582936 11.781741 11.257361 6.905173 8.589654 39 H 2.675690 14.045567 13.147776 9.024566 9.917486 40 H 2.676308 13.174797 11.220719 8.448211 7.758601 41 H 4.595884 10.705691 8.914611 6.104868 5.946209 42 H 11.092769 5.195700 2.573314 4.785295 6.272445 43 H 11.397367 4.810912 3.530612 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591473 2.279710 0.000000 39 H 8.314142 4.705903 2.453791 0.000000 40 H 6.590735 6.321169 4.956572 4.303199 0.000000 41 H 4.194838 4.776305 4.296273 4.955355 2.475330 42 H 2.491768 7.491312 8.824402 10.690176 8.997792 43 H 3.227705 6.971440 8.519135 10.597562 9.609821 41 42 43 41 H 0.000000 42 H 6.657783 0.000000 43 H 7.235673 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799009044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457527083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000013 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2251 2160. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001287 -0.000000256 -0.000000186 2 9 -0.000000250 -0.000001679 0.000000000 3 9 -0.000001204 0.000001105 0.000000123 4 8 0.000001109 0.000000675 -0.000000137 5 1 0.000001168 0.000000770 -0.000000128 6 7 0.000000055 0.000001992 -0.000000022 7 7 0.000000824 0.000001528 -0.000000094 8 7 0.000000306 0.000001727 -0.000000018 9 7 0.000000011 -0.000000119 -0.000000006 10 7 -0.000001093 -0.000002010 -0.000000034 11 6 0.000000599 0.000001585 -0.000000094 12 6 -0.000000234 0.000002135 0.000000062 13 6 0.000000244 0.000001725 -0.000000041 14 6 0.000000455 0.000000773 0.000000044 15 6 -0.000000317 0.000000376 0.000000118 16 6 0.000000024 -0.000000513 0.000000128 17 6 -0.000000496 -0.000000904 0.000000051 18 6 -0.000001237 -0.000000953 -0.000000000 19 6 -0.000001642 -0.000000038 -0.000000065 20 6 -0.000000902 0.000000357 0.000000349 21 6 0.000000066 0.000000579 -0.000000180 22 6 0.000000307 0.000000074 -0.000000029 23 6 0.000001304 -0.000000723 -0.000000050 24 6 0.000000477 -0.000000575 -0.000000024 25 6 0.000000238 -0.000000884 0.000000008 26 6 0.000000646 -0.000001212 -0.000000121 27 6 0.000000335 -0.000001716 -0.000000077 28 6 -0.000000421 -0.000001495 -0.000000071 29 6 -0.000000761 -0.000000983 -0.000000060 30 6 -0.000000520 -0.000000860 0.000000042 31 6 -0.000000693 -0.000001525 0.000000534 32 1 0.000001021 0.000001444 -0.000000116 33 1 -0.000000698 0.000002368 0.000000052 34 1 0.000000579 -0.000000605 0.000000004 35 1 -0.000001634 -0.000001334 0.000000078 36 1 -0.000000405 0.000000907 0.000000034 37 1 0.000001667 -0.000001061 -0.000000140 38 1 0.000001197 -0.000001256 -0.000000113 39 1 0.000000649 -0.000001773 -0.000000036 40 1 -0.000001484 -0.000000999 0.000000168 41 1 -0.000000940 -0.000000541 0.000000113 42 1 -0.000000316 0.000001872 0.000000019 43 1 0.000000680 0.000002021 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000078 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 124 211 DE= 1.82D-12 DEPred=-3.25D-11 R=-5.59D-02 Trust test=-5.59D-02 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00464 0.00712 0.00883 0.01148 0.01309 Eigenvalues --- 0.01347 0.01620 0.01650 0.01776 0.01831 Eigenvalues --- 0.01906 0.01960 0.02061 0.02088 0.02107 Eigenvalues --- 0.02139 0.02159 0.02168 0.02203 0.02213 Eigenvalues --- 0.02242 0.02256 0.02311 0.02409 0.02468 Eigenvalues --- 0.02532 0.02603 0.02640 0.02725 0.03031 Eigenvalues --- 0.03574 0.04917 0.05249 0.05491 0.05806 Eigenvalues --- 0.06073 0.06423 0.06857 0.07300 0.08028 Eigenvalues --- 0.08338 0.09119 0.09265 0.10419 0.12818 Eigenvalues --- 0.13369 0.14991 0.15770 0.15875 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16058 0.16103 Eigenvalues --- 0.16825 0.17907 0.18423 0.20298 0.21423 Eigenvalues --- 0.21980 0.22559 0.22878 0.23174 0.23911 Eigenvalues --- 0.24279 0.24409 0.24610 0.25006 0.25020 Eigenvalues --- 0.25754 0.25891 0.26103 0.27333 0.28405 Eigenvalues --- 0.29296 0.30094 0.30962 0.31286 0.32468 Eigenvalues --- 0.33112 0.33505 0.34428 0.34851 0.35032 Eigenvalues --- 0.35088 0.35243 0.35324 0.35403 0.35426 Eigenvalues --- 0.35480 0.35553 0.35700 0.35796 0.35984 Eigenvalues --- 0.36031 0.36148 0.36775 0.40849 0.41790 Eigenvalues --- 0.42590 0.42843 0.43493 0.45867 0.46635 Eigenvalues --- 0.46819 0.47875 0.48483 0.48694 0.49985 Eigenvalues --- 0.50709 0.51384 0.52060 0.52580 0.54212 Eigenvalues --- 0.54925 0.56967 0.58121 0.58824 0.61379 Eigenvalues --- 0.64850 0.67800 1.28598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.28776105D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.63772512D-03 Quartic linear search produced a step of -0.53784. Iteration 1 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 0.00000 1.84818 R6 2.59876 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 -0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45980 0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 -0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 -0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 -0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 -0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58418 -0.00000 -0.00000 0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 -0.00000 0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 -0.00000 0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 -0.00000 0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 -0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 -0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 -0.00000 0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 -0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 -0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A6 2.09528 -0.00000 -0.00000 0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 -0.00000 0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 -0.00000 0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 -0.00000 0.00000 2.12391 A12 1.92611 -0.00000 -0.00000 0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92417 -0.00000 -0.00000 0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 -0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 -0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 0.00000 1.90546 A21 1.97552 0.00000 -0.00000 0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 -0.00000 0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 0.00000 2.11400 A25 2.11320 0.00000 0.00000 -0.00000 0.00000 2.11320 A26 2.02370 -0.00000 -0.00000 -0.00000 -0.00000 2.02370 A27 2.16543 0.00000 -0.00000 0.00000 -0.00000 2.16543 A28 1.95360 -0.00000 0.00000 0.00000 0.00000 1.95360 A29 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 A32 2.08339 -0.00000 0.00000 -0.00000 0.00000 2.08339 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10727 -0.00000 -0.00000 -0.00000 -0.00000 2.10727 A35 2.07541 -0.00000 0.00000 -0.00000 0.00000 2.07541 A36 2.08432 0.00000 0.00000 -0.00000 0.00000 2.08432 A37 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A38 2.06018 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 A39 2.16546 -0.00000 -0.00000 -0.00000 -0.00000 2.16546 A40 2.11614 -0.00000 -0.00000 -0.00000 -0.00000 2.11614 A41 2.05821 -0.00000 -0.00000 -0.00000 -0.00000 2.05821 A42 2.11062 -0.00000 -0.00000 -0.00000 -0.00000 2.11062 A43 2.11020 0.00000 0.00000 0.00000 0.00000 2.11020 A44 2.19299 -0.00000 -0.00000 0.00000 -0.00000 2.19299 A45 2.02675 0.00000 -0.00000 -0.00000 -0.00000 2.02675 A46 2.12869 0.00000 0.00000 -0.00000 0.00000 2.12869 A47 1.92618 -0.00000 -0.00000 -0.00000 -0.00000 1.92618 A48 1.94702 0.00000 0.00000 -0.00000 0.00000 1.94702 A49 1.99236 0.00000 0.00000 -0.00000 0.00000 1.99236 A50 2.19513 -0.00000 -0.00000 0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 -0.00000 0.00000 2.09558 A52 1.93173 0.00000 0.00000 -0.00000 0.00000 1.93173 A53 2.10231 -0.00000 -0.00000 0.00000 -0.00000 2.10231 A54 2.24908 -0.00000 0.00000 -0.00000 0.00000 2.24908 A55 1.99708 0.00000 -0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 0.00000 0.00000 -0.00000 0.00000 2.07828 A57 2.20778 -0.00000 -0.00000 0.00000 0.00000 2.20778 A58 2.11815 -0.00000 -0.00000 0.00000 0.00000 2.11815 A59 2.08793 0.00000 0.00000 -0.00000 0.00000 2.08793 A60 2.07710 0.00000 -0.00000 0.00000 -0.00000 2.07710 A61 2.10747 0.00000 0.00000 -0.00000 0.00000 2.10747 A62 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07306 -0.00000 -0.00000 0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 -0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 -0.00000 0.00000 2.09898 A66 2.09565 -0.00000 -0.00000 0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 -0.00000 0.00000 -0.00000 2.09716 A68 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 -0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 -0.00000 -0.00000 0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 -0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 -0.00000 -0.00000 0.00000 -0.00000 3.14160 A77 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D1 0.00649 -0.00000 -0.00000 0.00000 -0.00000 0.00649 D2 3.13209 -0.00000 -0.00000 0.00000 -0.00000 3.13209 D3 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0.00000 0.00000 -0.05143 D76 3.07330 -0.00000 -0.00000 0.00000 0.00000 3.07330 D77 1.28509 -0.00000 0.00000 0.00000 0.00000 1.28510 D78 -1.87336 -0.00000 0.00000 0.00000 0.00000 -1.87336 D79 -2.66927 0.00000 0.00000 0.00000 0.00000 -2.66926 D80 0.45546 -0.00000 0.00000 0.00000 0.00000 0.45547 D81 0.00735 0.00000 -0.00000 0.00000 -0.00000 0.00735 D82 3.13882 0.00000 -0.00000 0.00000 -0.00000 3.13882 D83 -3.12200 -0.00000 -0.00000 0.00000 -0.00000 -3.12200 D84 0.00946 -0.00000 -0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 -0.00001 -0.00000 -0.00001 -2.95251 D86 0.18970 -0.00000 -0.00001 -0.00000 -0.00001 0.18969 D87 0.19965 -0.00000 -0.00001 0.00000 -0.00001 0.19964 D88 -2.94134 -0.00000 -0.00001 0.00000 -0.00001 -2.94135 D89 -3.13200 0.00000 0.00000 -0.00000 0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 -0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 -0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.087332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727207 5.241090 7.313615 2 9 0 -1.081354 8.017131 3.886877 3 9 0 3.942452 9.708331 4.066162 4 8 0 3.113869 5.632731 4.849610 5 1 0 3.282130 5.418398 3.910320 6 7 0 5.206243 7.486950 0.927403 7 7 0 4.349419 6.049173 2.434148 8 7 0 4.957287 7.084207 3.061992 9 7 0 2.067185 7.504671 8.473892 10 7 0 -0.540572 9.411105 15.373827 11 6 0 4.522824 6.339689 1.157286 12 6 0 5.457083 7.928644 2.149188 13 6 0 4.960865 7.154024 4.513249 14 6 0 3.562652 6.916480 5.054000 15 6 0 2.450273 8.030525 4.955649 16 6 0 1.092425 7.559614 4.617335 17 6 0 0.153116 8.435548 4.211280 18 6 0 0.395682 9.854127 4.353551 19 6 0 1.685393 10.264652 4.333153 20 6 0 2.693468 9.394605 4.472767 21 6 0 3.119543 7.537866 6.307042 22 6 0 2.338259 6.871696 7.369264 23 6 0 1.066919 5.465431 8.879551 24 6 0 1.346005 6.720202 9.346122 25 6 0 0.942467 7.281830 10.650005 26 6 0 0.409301 6.470509 11.659567 27 6 0 0.024135 7.012983 12.874866 28 6 0 0.174534 8.386490 13.099252 29 6 0 0.712716 9.206913 12.101782 30 6 0 1.092272 8.653149 10.889204 31 6 0 -0.220857 8.953116 14.357202 32 1 0 4.143348 5.700720 0.373297 33 1 0 5.982891 8.833428 2.414370 34 1 0 0.856109 6.508071 4.713488 35 1 0 -0.443187 10.491872 4.627486 36 1 0 3.765444 8.310121 6.711939 37 1 0 0.508856 4.673440 9.356969 38 1 0 0.301161 5.402506 11.506944 39 1 0 -0.386381 6.377576 13.651149 40 1 0 0.829854 10.270146 12.277764 41 1 0 1.509414 9.282300 10.112212 42 1 0 5.360753 8.120041 4.807270 43 1 0 5.603797 6.363897 4.908950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228475 0.000000 3 F 5.950588 5.303859 0.000000 4 O 2.854388 4.920581 4.232122 0.000000 5 H 3.745882 5.078774 4.343252 0.978016 0.000000 6 N 7.611260 6.969465 4.047655 4.816624 4.108396 7 N 5.598052 5.956221 4.027224 2.744898 1.927711 8 N 5.648610 6.165709 2.987353 2.949670 2.510127 9 N 2.566248 5.587184 5.272648 4.211309 5.162830 10 N 9.354083 11.583852 12.167544 11.763936 12.726616 11 C 6.850020 6.455330 4.488445 4.014748 3.157103 12 C 6.914204 6.765984 3.022612 4.249017 3.759434 13 C 4.685926 6.135609 2.785954 2.416374 2.488789 14 C 3.358816 4.913288 2.985717 1.375207 1.905505 15 C 3.723409 3.689829 2.415123 2.490185 2.933923 16 C 3.612260 2.338420 3.611569 2.802332 3.143164 17 C 4.723008 1.343215 4.000013 4.126659 4.357121 18 C 5.640483 2.402910 3.561380 5.045276 5.310719 19 C 5.841324 3.592409 2.339891 4.874624 5.120013 20 C 5.124038 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871799 3.226397 2.398683 3.203569 22 C 1.742228 5.013262 4.640088 2.912947 3.868754 23 C 1.714196 6.004419 7.031330 4.523098 5.440830 24 C 2.542474 6.113710 6.599123 4.952429 5.915337 25 C 3.988977 7.097635 7.631173 6.409298 7.373585 26 C 4.704854 8.064044 8.979223 7.375098 8.331321 27 C 6.080097 9.111222 10.010562 8.709551 9.670590 28 C 6.765940 9.304920 9.876294 9.180385 10.144121 29 C 6.299484 8.492287 8.674895 8.434116 9.383751 30 C 4.982984 7.359467 7.469326 7.048863 7.997744 31 C 8.196720 10.547239 11.126949 10.608471 11.571625 32 H 7.363219 6.708838 5.453307 4.593672 3.651292 33 H 7.417434 7.262105 2.767176 4.940257 4.603739 34 H 3.020714 2.591199 4.492906 2.425331 2.778136 35 H 6.284633 2.660846 4.490306 6.026047 6.335018 36 H 3.733011 5.617675 2.997742 3.325844 4.055209 37 H 2.445793 6.605373 8.070461 5.293639 6.157272 38 H 4.432119 8.173924 9.336186 7.230797 8.160583 39 H 6.776666 9.925328 11.031985 9.501244 10.452834 40 H 7.123161 8.895830 8.799676 9.049851 9.978338 41 H 4.920464 6.860578 6.531147 6.602167 7.519024 42 H 5.269988 6.508338 2.254659 3.352163 3.524780 43 H 4.697984 6.961972 3.828263 2.595740 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173340 6.618578 6.149646 0.000000 10 N 15.666123 14.235515 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400702 12 C 1.323167 2.200120 1.340179 7.188396 14.596596 13 C 3.609618 2.432534 1.452941 4.917624 12.381937 14 C 4.478351 2.869643 2.437466 3.778630 11.382373 15 C 4.910968 3.726993 3.281246 3.577892 10.926554 16 C 5.526696 4.201874 4.193121 3.978216 11.036159 17 C 6.100638 5.144118 5.121235 4.764457 11.226547 18 C 6.362666 5.813245 5.490795 5.029023 11.068844 19 C 5.631265 5.336058 4.736705 4.990889 11.295128 20 C 4.745818 4.253240 3.528895 4.469125 11.370681 21 C 5.770392 4.327598 3.756789 2.409107 9.955504 22 C 7.078237 5.392279 5.045499 1.301669 8.877460 23 C 9.190060 7.256637 7.183272 2.307292 7.767110 24 C 9.293232 7.566120 7.257007 1.377055 6.865374 25 C 10.618420 8.979258 8.586954 2.459699 5.389593 26 C 11.799285 10.040439 9.745722 3.737191 4.831676 27 C 13.031529 11.342204 10.983331 4.876923 3.509229 28 C 13.201560 11.689190 11.194520 5.074810 2.595169 29 C 12.166215 10.800930 10.209803 4.230107 3.509801 30 C 10.840768 9.427495 8.869339 2.846610 4.832445 31 C 14.558934 13.095020 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146887 33 H 2.151106 3.228110 2.128626 7.335949 14.520220 34 H 5.849470 4.196330 4.458591 4.074378 11.136478 35 H 7.391632 6.893284 6.574806 5.479067 10.800990 36 H 6.017837 4.873644 4.030567 2.576297 9.735617 37 H 10.051809 8.035423 8.076328 3.350236 7.729770 38 H 11.846156 9.956013 9.789017 4.091130 5.632954 39 H 13.942807 12.180179 11.882103 5.839034 3.491947 40 H 12.479168 11.273896 10.588502 4.862950 3.493082 41 H 10.062332 8.801784 8.150156 2.480960 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171467 43 H 4.155961 2.792340 2.085204 5.149543 12.512089 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612655 1.517840 0.000000 15 C 4.645638 4.114305 2.695745 1.577389 0.000000 16 C 5.022728 5.027740 3.891036 2.589656 1.476470 17 C 5.728338 5.713251 4.984771 3.826576 2.448481 18 C 6.292908 5.846750 5.306313 4.376083 2.812364 19 C 5.791587 4.944925 4.520747 3.905634 2.442102 20 C 4.865333 3.896874 3.187935 2.689687 1.467322 21 C 5.470357 4.785869 2.599133 1.467167 1.586473 22 C 6.606362 6.171984 3.887748 2.619463 2.679733 23 C 8.505350 8.404686 6.089232 4.792605 4.887779 24 C 8.791701 8.375987 6.050791 4.834704 4.713026 25 C 10.189127 9.646969 7.336459 6.189840 5.937989 26 C 11.279898 10.865245 8.500222 7.333214 7.179257 27 C 12.569535 12.058006 9.711221 8.584658 8.344790 28 C 12.872746 12.166300 9.906936 8.852477 8.463095 29 C 11.938170 11.099419 8.935712 7.939738 7.447833 30 C 10.575018 9.796140 7.606982 6.570266 6.118733 31 C 14.267807 13.502746 11.269001 10.247556 9.817093 32 H 1.080241 3.137408 4.463141 4.870756 5.412249 33 H 3.151316 1.079551 2.875801 4.062006 4.425171 34 H 5.110746 5.455512 4.160092 2.758282 2.217626 35 H 7.344669 6.893858 6.352799 5.386287 3.812877 36 H 5.942255 4.881174 2.756778 2.175344 2.211878 37 H 9.280255 9.329169 7.031024 5.733449 5.866066 38 H 11.216781 10.978729 8.584429 7.387146 7.378661 39 H 13.423798 12.994113 10.615890 9.476088 9.294653 40 H 12.359270 11.379012 9.330764 8.420096 7.826559 41 H 9.895974 8.990340 6.913064 5.949655 5.389090 42 H 4.146585 2.666705 1.086070 2.177752 2.915635 43 H 3.904366 3.175885 1.092813 2.119589 3.567148 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741355 4.074384 3.659013 2.644538 22 C 3.098136 4.146486 4.665086 4.599603 3.857582 23 C 4.748972 5.607975 6.340023 6.639636 6.124036 24 C 4.809401 5.543645 5.970793 6.148834 5.719937 25 C 6.040924 6.588727 6.823564 7.025082 6.759297 26 C 7.158620 7.707398 8.051517 8.348668 8.088130 27 C 8.344271 8.780549 8.990158 9.289455 9.131962 28 C 8.571416 8.888133 8.870747 9.091462 9.043096 29 C 7.672986 7.947841 7.781676 7.900411 7.884192 30 C 6.366487 6.747150 6.681492 6.777207 6.654641 31 C 9.926307 10.165996 10.063050 10.287637 10.314566 32 H 5.547564 6.175059 6.865728 6.523149 5.705487 33 H 5.512922 6.113385 6.001596 4.919209 3.920742 34 H 1.082050 2.112245 3.396710 3.865781 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477881 4.395218 4.393318 3.715565 2.709083 37 H 5.579846 6.384209 7.203230 7.608193 7.135640 38 H 7.262639 7.902403 8.425966 8.776094 8.434432 39 H 9.230053 9.676644 9.957076 10.306631 10.140544 40 H 8.130074 8.300114 7.946994 7.990545 8.072026 41 H 5.773664 6.113716 5.893178 5.864597 5.763500 42 H 4.309151 5.251118 5.278717 4.281637 2.975032 43 H 4.676243 5.872683 6.294016 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295443 7.319363 9.048543 9.453891 10.879167 33 H 5.003012 6.456214 8.792539 8.603233 9.779520 34 H 2.953476 3.063028 4.299723 4.663293 5.987353 35 H 4.923424 5.325361 6.754671 6.300177 6.963846 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220322 6.865122 5.070724 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373019 43 H 3.082917 4.120041 6.095586 6.159889 7.451866 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227969 13.598337 12.712985 11.340643 33 H 11.050880 12.175498 12.169777 11.034499 9.786391 34 H 6.960536 8.219197 8.620560 7.867096 6.541911 35 H 8.145444 8.963277 8.751288 7.671528 6.704301 36 H 6.255149 7.325409 7.327908 6.258897 4.971223 37 H 2.922554 4.252530 5.282347 5.303577 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736075 9.783907 8.717536 7.449433 43 H 8.518507 9.747294 10.032389 9.151078 7.833132 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006964 5.504090 6.080881 0.000000 35 H 9.853151 7.879692 6.995912 4.191209 0.000000 36 H 8.646045 6.865141 4.864157 3.963006 5.178567 37 H 6.621966 9.745316 9.770887 5.004835 7.558343 38 H 4.582937 11.781741 11.257361 6.905164 8.589683 39 H 2.675690 14.045566 13.147777 9.024556 9.917518 40 H 2.676309 13.174795 11.220716 8.448205 7.758644 41 H 4.595884 10.705689 8.914608 6.104865 5.946254 42 H 11.092772 5.195701 2.573314 4.785296 6.272450 43 H 11.397373 4.810911 3.530613 4.753896 7.327033 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591476 2.279707 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590735 6.321170 4.956572 4.303199 0.000000 41 H 4.194837 4.776306 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824404 10.690179 8.997793 43 H 3.227708 6.971437 8.519139 10.597568 9.609824 41 42 43 41 H 0.000000 42 H 6.657782 0.000000 43 H 7.235674 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798035773 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456553855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000009 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000009 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3450 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1989 744. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001307 -0.000000263 -0.000000132 2 9 -0.000000251 -0.000001645 0.000000048 3 9 -0.000001218 0.000001114 -0.000000020 4 8 0.000001080 0.000000646 -0.000000112 5 1 0.000001212 0.000000780 -0.000000109 6 7 0.000000126 0.000001960 -0.000000038 7 7 0.000000784 0.000001522 -0.000000093 8 7 0.000000205 0.000001777 -0.000000044 9 7 0.000000092 -0.000000128 0.000000031 10 7 -0.000000983 -0.000001954 0.000000182 11 6 0.000000683 0.000001580 -0.000000060 12 6 -0.000000199 0.000002098 0.000000037 13 6 0.000000194 0.000001676 -0.000000006 14 6 0.000000325 0.000000964 -0.000000076 15 6 -0.000000128 0.000000079 0.000000029 16 6 -0.000000049 -0.000000442 -0.000000066 17 6 -0.000000491 -0.000001073 0.000000081 18 6 -0.000001235 -0.000000679 0.000000137 19 6 -0.000001621 -0.000000267 0.000000214 20 6 -0.000000957 0.000000554 0.000000080 21 6 -0.000000002 0.000000606 0.000000015 22 6 0.000000388 0.000000065 -0.000000047 23 6 0.000001195 -0.000000710 -0.000000107 24 6 0.000000479 -0.000000600 -0.000000060 25 6 0.000000182 -0.000000880 -0.000000029 26 6 0.000000641 -0.000001241 -0.000000025 27 6 0.000000357 -0.000001400 0.000000007 28 6 -0.000000440 -0.000001399 0.000000135 29 6 -0.000000917 -0.000001144 0.000000177 30 6 -0.000000591 -0.000000774 0.000000067 31 6 -0.000000675 -0.000001796 -0.000000148 32 1 0.000001043 0.000001441 -0.000000112 33 1 -0.000000712 0.000002374 0.000000048 34 1 0.000000610 -0.000000638 -0.000000106 35 1 -0.000001612 -0.000001369 0.000000248 36 1 -0.000000401 0.000000912 0.000000044 37 1 0.000001644 -0.000001054 -0.000000145 38 1 0.000001239 -0.000001289 -0.000000116 39 1 0.000000714 -0.000001782 -0.000000069 40 1 -0.000001469 -0.000001039 0.000000133 41 1 -0.000000931 -0.000000533 0.000000080 42 1 -0.000000310 0.000001906 -0.000000001 43 1 0.000000692 0.000002044 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000051 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 124 212 DE= -1.46D-11 DEPred=-2.09D-11 R= 6.97D-01 Trust test= 6.97D-01 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00497 0.00714 0.00890 0.01147 0.01300 Eigenvalues --- 0.01430 0.01628 0.01646 0.01775 0.01831 Eigenvalues --- 0.01906 0.01961 0.02069 0.02088 0.02108 Eigenvalues --- 0.02139 0.02158 0.02168 0.02203 0.02213 Eigenvalues --- 0.02242 0.02259 0.02314 0.02402 0.02469 Eigenvalues --- 0.02532 0.02605 0.02675 0.02749 0.03023 Eigenvalues --- 0.03574 0.05058 0.05200 0.05492 0.05758 Eigenvalues --- 0.05968 0.06363 0.06792 0.07308 0.07971 Eigenvalues --- 0.08342 0.09135 0.09277 0.10410 0.12799 Eigenvalues --- 0.13384 0.14987 0.15768 0.15875 0.15973 Eigenvalues --- 0.16001 0.16007 0.16019 0.16059 0.16103 Eigenvalues --- 0.16792 0.17919 0.18415 0.20270 0.21371 Eigenvalues --- 0.21980 0.22558 0.22877 0.23184 0.23909 Eigenvalues --- 0.24278 0.24408 0.24610 0.25006 0.25023 Eigenvalues --- 0.25769 0.25908 0.26107 0.27347 0.28459 Eigenvalues --- 0.29339 0.30111 0.30954 0.31328 0.32463 Eigenvalues --- 0.33158 0.33504 0.34431 0.34847 0.35031 Eigenvalues --- 0.35091 0.35242 0.35324 0.35403 0.35426 Eigenvalues --- 0.35493 0.35552 0.35701 0.35795 0.35985 Eigenvalues --- 0.36048 0.36171 0.36772 0.40819 0.41925 Eigenvalues --- 0.42590 0.42874 0.43552 0.45872 0.46640 Eigenvalues --- 0.46786 0.47875 0.48486 0.48695 0.49984 Eigenvalues --- 0.50696 0.51409 0.52093 0.52580 0.54299 Eigenvalues --- 0.54919 0.56966 0.58155 0.58919 0.61367 Eigenvalues --- 0.64856 0.67911 1.28623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.09325228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96854552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 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0.00001 -0.23622 D60 -2.57342 0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 -0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05629 -0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84938 0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00001 0.00001 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49025 0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 -0.00000 0.00000 -0.00001 -0.00001 2.79424 D74 -0.24736 -0.00000 0.00000 -0.00001 -0.00001 -0.24736 D75 -0.05143 -0.00000 0.00000 -0.00000 -0.00000 -0.05144 D76 3.07330 -0.00000 0.00000 -0.00000 -0.00000 3.07329 D77 1.28510 -0.00000 0.00000 -0.00001 -0.00001 1.28509 D78 -1.87336 -0.00000 0.00000 -0.00001 -0.00001 -1.87337 D79 -2.66926 -0.00000 0.00000 -0.00000 -0.00000 -2.66927 D80 0.45547 -0.00000 0.00000 -0.00000 -0.00000 0.45546 D81 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95251 0.00000 0.00000 0.00000 0.00000 -2.95250 D86 0.18969 0.00000 0.00000 0.00000 0.00000 0.18969 D87 0.19964 0.00000 0.00000 0.00000 0.00000 0.19964 D88 -2.94135 -0.00000 0.00000 0.00000 0.00000 -2.94135 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.283965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727198 5.241095 7.313608 2 9 0 -1.081364 8.017135 3.886889 3 9 0 3.942440 9.708330 4.066135 4 8 0 3.113869 5.632732 4.849609 5 1 0 3.282132 5.418398 3.910319 6 7 0 5.206264 7.486937 0.927405 7 7 0 4.349426 6.049170 2.434151 8 7 0 4.957293 7.084205 3.061993 9 7 0 2.067181 7.504674 8.473888 10 7 0 -0.540561 9.411100 15.373831 11 6 0 4.522840 6.339680 1.157288 12 6 0 5.457096 7.928636 2.149189 13 6 0 4.960863 7.154029 4.513251 14 6 0 3.562649 6.916483 5.053997 15 6 0 2.450270 8.030525 4.955642 16 6 0 1.092421 7.559614 4.617330 17 6 0 0.153108 8.435550 4.211289 18 6 0 0.395674 9.854130 4.353569 19 6 0 1.685385 10.264651 4.333162 20 6 0 2.693462 9.394605 4.472759 21 6 0 3.119537 7.537870 6.307038 22 6 0 2.338253 6.871700 7.369259 23 6 0 1.066912 5.465435 8.879546 24 6 0 1.346000 6.720205 9.346118 25 6 0 0.942465 7.281831 10.650003 26 6 0 0.409301 6.470509 11.659565 27 6 0 0.024139 7.012982 12.874865 28 6 0 0.174538 8.386488 13.099253 29 6 0 0.712718 9.206913 12.101783 30 6 0 1.092270 8.653150 10.889203 31 6 0 -0.220849 8.953112 14.357205 32 1 0 4.143367 5.700708 0.373300 33 1 0 5.982906 8.833420 2.414370 34 1 0 0.856107 6.508070 4.713475 35 1 0 -0.443191 10.491872 4.627519 36 1 0 3.765436 8.310126 6.711936 37 1 0 0.508849 4.673444 9.356964 38 1 0 0.301161 5.402506 11.506941 39 1 0 -0.386375 6.377573 13.651149 40 1 0 0.829856 10.270145 12.277766 41 1 0 1.509410 9.282303 10.112210 42 1 0 5.360747 8.120049 4.807269 43 1 0 5.603796 6.363906 4.908959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228463 0.000000 3 F 5.950594 5.303855 0.000000 4 O 2.854388 4.920587 4.232122 0.000000 5 H 3.745882 5.078787 4.343248 0.978016 0.000000 6 N 7.611262 6.969499 4.047649 4.816625 4.108396 7 N 5.598051 5.956241 4.027215 2.744897 1.927710 8 N 5.648610 6.165727 2.987350 2.949670 2.510126 9 N 2.566248 5.587173 5.272664 4.211309 5.162830 10 N 9.354083 11.583844 12.167565 11.763936 12.726616 11 C 6.850020 6.455360 4.488436 4.014748 3.157102 12 C 6.914206 6.766011 3.022611 4.249018 3.759434 13 C 4.685926 6.135616 2.785957 2.416375 2.488791 14 C 3.358817 4.913291 2.985720 1.375207 1.905505 15 C 3.723407 3.689830 2.415124 2.490184 2.933922 16 C 3.612255 2.338420 3.611566 2.802334 3.143168 17 C 4.722997 1.343215 4.000010 4.126663 4.357130 18 C 5.640468 2.402911 3.561379 5.045278 5.310727 19 C 5.841312 3.592407 2.339892 4.874624 5.120016 20 C 5.124036 4.060786 1.350448 3.804004 4.058706 21 C 2.868269 4.871794 3.226408 2.398683 3.203570 22 C 1.742228 5.013253 4.640099 2.912947 3.868754 23 C 1.714196 6.004405 7.031340 4.523098 5.440829 24 C 2.542474 6.113698 6.599138 4.952429 5.915337 25 C 3.988977 7.097623 7.631190 6.409297 7.373585 26 C 4.704853 8.064032 8.979239 7.375097 8.331320 27 C 6.080096 9.111211 10.010580 8.709550 9.670589 28 C 6.765940 9.304910 9.876314 9.180385 10.144122 29 C 6.299484 8.492277 8.674915 8.434117 9.383752 30 C 4.982984 7.359456 7.469345 7.048864 7.997745 31 C 8.196720 10.547229 11.126970 10.608471 11.571625 32 H 7.363219 6.708872 5.453296 4.593672 3.651291 33 H 7.417438 7.262130 2.767182 4.940259 4.603740 34 H 3.020715 2.591200 4.492901 2.425332 2.778136 35 H 6.284610 2.660849 4.490306 6.026046 6.335025 36 H 3.733012 5.617668 2.997760 3.325844 4.055210 37 H 2.445793 6.605358 8.070470 5.293639 6.157271 38 H 4.432118 8.173912 9.336200 7.230795 8.160582 39 H 6.776666 9.925318 11.032002 9.501242 10.452833 40 H 7.123161 8.895820 8.799698 9.049852 9.978340 41 H 4.920464 6.860567 6.531168 6.602168 7.519026 42 H 5.269990 6.508339 2.254665 3.352163 3.524780 43 H 4.697984 6.961979 3.828267 2.595742 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173345 6.618577 6.149646 0.000000 10 N 15.666130 14.235515 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188400 14.596601 13 C 3.609618 2.432535 1.452941 4.917621 12.381932 14 C 4.478354 2.869642 2.437466 3.778631 11.382373 15 C 4.910976 3.726993 3.281248 3.577895 10.926561 16 C 5.526712 4.201880 4.193128 3.978218 11.036165 17 C 6.100668 5.144134 5.121251 4.764448 11.226541 18 C 6.362702 5.813264 5.490812 5.029006 11.068830 19 C 5.631293 5.336069 4.736717 4.990878 11.295122 20 C 4.745831 4.253243 3.528900 4.469128 11.370688 21 C 5.770396 4.327598 3.756790 2.409107 9.955504 22 C 7.078241 5.392279 5.045500 1.301669 8.877460 23 C 9.190063 7.256636 7.183272 2.307292 7.767109 24 C 9.293237 7.566119 7.257007 1.377055 6.865374 25 C 10.618426 8.979257 8.586954 2.459699 5.389593 26 C 11.799290 10.040437 9.745721 3.737191 4.831676 27 C 13.031534 11.342203 10.983330 4.876923 3.509229 28 C 13.201566 11.689190 11.194520 5.074810 2.595169 29 C 12.166224 10.800930 10.209804 4.230107 3.509801 30 C 10.840776 9.427496 8.869340 2.846610 4.832445 31 C 14.558941 13.095019 12.565340 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146892 33 H 2.151106 3.228110 2.128626 7.335954 14.520226 34 H 5.849476 4.196330 4.458592 4.074386 11.136492 35 H 7.391672 6.893304 6.574822 5.479040 10.800962 36 H 6.017842 4.873644 4.030569 2.576296 9.735615 37 H 10.051812 8.035421 8.076328 3.350236 7.729770 38 H 11.846159 9.956011 9.789015 4.091130 5.632953 39 H 13.942811 12.180177 11.882101 5.839034 3.491947 40 H 12.479178 11.273897 10.588503 4.862950 3.493083 41 H 10.062341 8.801786 8.150158 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966927 12.171462 43 H 4.155960 2.792343 2.085205 5.149536 12.512077 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612658 1.517839 0.000000 15 C 4.645642 4.114312 2.695743 1.577387 0.000000 16 C 5.022739 5.027752 3.891038 2.589657 1.476471 17 C 5.728364 5.713275 4.984776 3.826578 2.448482 18 C 6.292938 5.846778 5.306316 4.376082 2.812364 19 C 5.791608 4.944948 4.520748 3.905631 2.442100 20 C 4.865341 3.896886 3.187935 2.689686 1.467322 21 C 5.470360 4.785874 2.599132 1.467168 1.586473 22 C 6.606364 6.171988 3.887747 2.619464 2.679734 23 C 8.505352 8.404688 6.089231 4.792606 4.887780 24 C 8.791703 8.375990 6.050789 4.834704 4.713028 25 C 10.189130 9.646973 7.336456 6.189840 5.937993 26 C 11.279899 10.865248 8.500218 7.333213 7.179261 27 C 12.569537 12.058009 9.711217 8.584657 8.344795 28 C 12.872750 12.166304 9.906932 8.852477 8.463101 29 C 11.938175 11.099425 8.935709 7.939739 7.447839 30 C 10.575023 9.796145 7.606979 6.570267 6.118739 31 C 14.267811 13.502751 11.268996 10.247556 9.817099 32 H 1.080241 3.137408 4.463141 4.870756 5.412252 33 H 3.151316 1.079551 2.875800 4.062009 4.425180 34 H 5.110748 5.455518 4.160093 2.758283 2.217626 35 H 7.344703 6.893888 6.352799 5.386283 3.812874 36 H 5.942258 4.881179 2.756777 2.175344 2.211879 37 H 9.280255 9.329172 7.031023 5.733449 5.866067 38 H 11.216781 10.978731 8.584425 7.387145 7.378663 39 H 13.423799 12.994115 10.615885 9.476088 9.294657 40 H 12.359276 11.379019 9.330760 8.420097 7.826566 41 H 9.895980 8.990347 6.913062 5.949656 5.389097 42 H 4.146584 2.666704 1.086070 2.177751 2.915631 43 H 3.904367 3.175882 1.092813 2.119589 3.567145 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389212 1.353624 0.000000 20 C 2.439555 2.727922 2.346316 1.338913 0.000000 21 C 2.639088 3.741350 4.074374 3.659004 2.644538 22 C 3.098134 4.146477 4.665071 4.599592 3.857582 23 C 4.748970 5.607963 6.340005 6.639623 6.124036 24 C 4.809402 5.543634 5.970775 6.148822 5.719939 25 C 6.040926 6.588717 6.823546 7.025071 6.759301 26 C 7.158622 7.707389 8.051500 8.348658 8.088134 27 C 8.344274 8.780540 8.990141 9.289445 9.131966 28 C 8.571420 8.888126 8.870731 9.091453 9.043101 29 C 7.672991 7.947834 7.781659 7.900403 7.884198 30 C 6.366491 6.747141 6.681475 6.777197 6.654646 31 C 9.926312 10.165989 10.063035 10.287629 10.314572 32 H 5.547576 6.175086 6.865760 6.523171 5.705495 33 H 5.512936 6.113408 6.001624 4.919234 3.920756 34 H 1.082050 2.112245 3.396711 3.865778 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395211 4.393306 3.715555 2.709084 37 H 5.579844 6.384197 7.203212 7.608181 7.135640 38 H 7.262640 7.902393 8.425949 8.776084 8.434434 39 H 9.230056 9.676635 9.957060 10.306622 10.140548 40 H 8.130079 8.300107 7.946979 7.990538 8.072033 41 H 5.773668 6.113707 5.893160 5.864587 5.763506 42 H 4.309150 5.251118 5.278715 4.281633 2.975029 43 H 4.676246 5.872688 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475934 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295445 7.319365 9.048544 9.453893 10.879170 33 H 5.003018 6.456219 8.792543 8.603238 9.779525 34 H 2.953480 3.063033 4.299729 4.663301 5.987364 35 H 4.923407 5.325337 6.754644 6.300147 6.963815 36 H 1.085130 2.130257 4.480272 3.914133 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737433 2.738097 2.162747 39 H 8.220321 6.865122 5.070723 4.653150 3.404464 40 H 6.953960 6.157770 5.889766 4.632822 3.404749 41 H 4.484963 3.744565 4.035313 2.679169 2.147681 42 H 2.758851 4.154232 6.485942 6.219237 7.373016 43 H 3.082914 4.120037 6.095583 6.159883 7.451858 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912833 13.227971 13.598342 12.712991 11.340648 33 H 11.050884 12.175502 12.169783 11.034507 9.786398 34 H 6.960546 8.219209 8.620572 7.867109 6.541922 35 H 8.145414 8.963247 8.751258 7.671497 6.704269 36 H 6.255147 7.325407 7.327906 6.258895 4.971221 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736072 9.783903 8.717533 7.449430 43 H 8.518499 9.747284 10.032378 9.151069 7.833123 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458537 4.166984 0.000000 34 H 10.006977 5.504092 6.080888 0.000000 35 H 9.853122 7.879730 6.995942 4.191210 0.000000 36 H 8.646042 6.865143 4.864162 3.963009 5.178547 37 H 6.621966 9.745317 9.770890 5.004840 7.558315 38 H 4.582936 11.781741 11.257364 6.905173 8.589654 39 H 2.675690 14.045568 13.147780 9.024567 9.917489 40 H 2.676309 13.174802 11.220725 8.448218 7.758614 41 H 4.595884 10.705695 8.914617 6.104876 5.946221 42 H 11.092768 5.195700 2.573314 4.785295 6.272444 43 H 11.397361 4.810913 3.530608 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279708 0.000000 39 H 8.314143 4.705901 2.453791 0.000000 40 H 6.590733 6.321170 4.956572 4.303199 0.000000 41 H 4.194836 4.776306 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824401 10.690175 8.997789 43 H 3.227703 6.971435 8.519131 10.597558 9.609814 41 42 43 41 H 0.000000 42 H 6.657780 0.000000 43 H 7.235666 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643699 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795914539 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454432689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2928 1785. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001381 -0.000000278 -0.000000102 2 9 -0.000000255 -0.000001676 0.000000018 3 9 -0.000001132 0.000001183 0.000000198 4 8 0.000001089 0.000000674 -0.000000064 5 1 0.000001203 0.000000783 -0.000000128 6 7 -0.000000155 0.000002117 -0.000000000 7 7 0.000000904 0.000001407 -0.000000107 8 7 0.000000298 0.000001755 -0.000000020 9 7 0.000000025 -0.000000131 -0.000000022 10 7 -0.000000994 -0.000001959 0.000000014 11 6 0.000000715 0.000001613 -0.000000097 12 6 -0.000000134 0.000002053 -0.000000036 13 6 0.000000243 0.000001721 -0.000000030 14 6 0.000000375 0.000000770 0.000000002 15 6 -0.000000290 0.000000404 -0.000000020 16 6 0.000000048 -0.000000519 0.000000087 17 6 -0.000000478 -0.000000852 0.000000053 18 6 -0.000001274 -0.000001025 0.000000101 19 6 -0.000001495 -0.000000003 0.000000086 20 6 -0.000001137 0.000000277 0.000000136 21 6 0.000000048 0.000000529 -0.000000096 22 6 0.000000381 0.000000085 -0.000000023 23 6 0.000001163 -0.000000707 -0.000000116 24 6 0.000000535 -0.000000586 -0.000000007 25 6 0.000000194 -0.000000884 0.000000002 26 6 0.000000663 -0.000001227 -0.000000078 27 6 0.000000331 -0.000001660 -0.000000067 28 6 -0.000000408 -0.000001456 -0.000000044 29 6 -0.000000834 -0.000001009 -0.000000027 30 6 -0.000000562 -0.000000833 0.000000048 31 6 -0.000000791 -0.000001629 0.000000374 32 1 0.000001010 0.000001459 -0.000000100 33 1 -0.000000723 0.000002370 0.000000051 34 1 0.000000588 -0.000000599 -0.000000012 35 1 -0.000001643 -0.000001331 0.000000075 36 1 -0.000000408 0.000000896 0.000000028 37 1 0.000001635 -0.000001049 -0.000000149 38 1 0.000001244 -0.000001268 -0.000000096 39 1 0.000000691 -0.000001778 -0.000000034 40 1 -0.000001485 -0.000001008 0.000000159 41 1 -0.000000934 -0.000000536 0.000000109 42 1 -0.000000305 0.000001887 0.000000021 43 1 0.000000673 0.000002021 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000055 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 124 213 DE= 1.86D-11 DEPred=-1.28D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00504 0.00716 0.00888 0.01150 0.01316 Eigenvalues --- 0.01411 0.01624 0.01652 0.01777 0.01831 Eigenvalues --- 0.01909 0.01961 0.02070 0.02088 0.02108 Eigenvalues --- 0.02140 0.02159 0.02168 0.02203 0.02213 Eigenvalues --- 0.02242 0.02258 0.02316 0.02414 0.02468 Eigenvalues --- 0.02533 0.02605 0.02661 0.02739 0.03036 Eigenvalues --- 0.03572 0.05017 0.05265 0.05489 0.05805 Eigenvalues --- 0.06028 0.06411 0.06855 0.07337 0.07973 Eigenvalues --- 0.08352 0.09124 0.09255 0.10410 0.12819 Eigenvalues --- 0.13376 0.14986 0.15767 0.15875 0.15973 Eigenvalues --- 0.16001 0.16007 0.16019 0.16058 0.16103 Eigenvalues --- 0.16805 0.17912 0.18429 0.20289 0.21410 Eigenvalues --- 0.21980 0.22558 0.22877 0.23181 0.23910 Eigenvalues --- 0.24279 0.24409 0.24611 0.25007 0.25023 Eigenvalues --- 0.25763 0.25906 0.26108 0.27344 0.28439 Eigenvalues --- 0.29303 0.30090 0.30950 0.31300 0.32468 Eigenvalues --- 0.33117 0.33471 0.34427 0.34849 0.35032 Eigenvalues --- 0.35089 0.35243 0.35321 0.35402 0.35426 Eigenvalues --- 0.35483 0.35552 0.35700 0.35796 0.35985 Eigenvalues --- 0.36035 0.36146 0.36760 0.40828 0.41812 Eigenvalues --- 0.42591 0.42865 0.43471 0.45869 0.46638 Eigenvalues --- 0.46806 0.47875 0.48486 0.48694 0.49984 Eigenvalues --- 0.50696 0.51396 0.52065 0.52580 0.54224 Eigenvalues --- 0.54920 0.56962 0.58118 0.58765 0.61369 Eigenvalues --- 0.64840 0.67799 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-5.32277996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.03798692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 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2.19299 0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 -0.00000 0.00000 -0.00000 -0.00000 2.02675 A46 2.12869 0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 -0.00000 0.00000 -0.00000 -0.00000 1.92618 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93173 A53 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 0.00000 0.00000 0.00000 0.00000 2.24908 A55 1.99708 0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20778 -0.00000 0.00000 0.00000 0.00000 2.20778 A58 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A59 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 -0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00000 0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 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0.00000 0.00001 0.00001 1.28510 D78 -1.87337 0.00000 0.00000 0.00001 0.00001 -1.87336 D79 -2.66927 0.00000 0.00000 0.00000 0.00000 -2.66927 D80 0.45546 0.00000 0.00000 0.00000 0.00000 0.45547 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 -0.00000 -0.00000 -2.95251 D86 0.18969 -0.00000 0.00000 -0.00000 -0.00000 0.18969 D87 0.19964 -0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94135 0.00000 0.00000 -0.00000 -0.00000 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.093700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727207 5.241091 7.313614 2 9 0 -1.081355 8.017131 3.886878 3 9 0 3.942450 9.708331 4.066158 4 8 0 3.113870 5.632731 4.849610 5 1 0 3.282131 5.418397 3.910321 6 7 0 5.206244 7.486949 0.927403 7 7 0 4.349419 6.049173 2.434149 8 7 0 4.957288 7.084207 3.061992 9 7 0 2.067185 7.504672 8.473891 10 7 0 -0.540572 9.411105 15.373827 11 6 0 4.522824 6.339688 1.157286 12 6 0 5.457083 7.928643 2.149188 13 6 0 4.960865 7.154025 4.513250 14 6 0 3.562652 6.916480 5.054000 15 6 0 2.450273 8.030525 4.955648 16 6 0 1.092425 7.559613 4.617335 17 6 0 0.153115 8.435548 4.211281 18 6 0 0.395681 9.854127 4.353554 19 6 0 1.685392 10.264651 4.333155 20 6 0 2.693468 9.394605 4.472766 21 6 0 3.119543 7.537867 6.307041 22 6 0 2.338259 6.871696 7.369263 23 6 0 1.066919 5.465431 8.879551 24 6 0 1.346004 6.720202 9.346122 25 6 0 0.942467 7.281830 10.650005 26 6 0 0.409300 6.470509 11.659566 27 6 0 0.024135 7.012983 12.874865 28 6 0 0.174534 8.386489 13.099252 29 6 0 0.712717 9.206913 12.101782 30 6 0 1.092273 8.653149 10.889204 31 6 0 -0.220857 8.953115 14.357203 32 1 0 4.143348 5.700719 0.373298 33 1 0 5.982892 8.833428 2.414370 34 1 0 0.856110 6.508071 4.713486 35 1 0 -0.443187 10.491871 4.627490 36 1 0 3.765443 8.310122 6.711939 37 1 0 0.508857 4.673440 9.356969 38 1 0 0.301160 5.402506 11.506943 39 1 0 -0.386382 6.377575 13.651148 40 1 0 0.829855 10.270146 12.277765 41 1 0 1.509415 9.282301 10.112212 42 1 0 5.360753 8.120042 4.807270 43 1 0 5.603797 6.363898 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228474 0.000000 3 F 5.950589 5.303859 0.000000 4 O 2.854388 4.920582 4.232122 0.000000 5 H 3.745882 5.078776 4.343252 0.978016 0.000000 6 N 7.611259 6.969467 4.047653 4.816623 4.108395 7 N 5.598051 5.956222 4.027222 2.744898 1.927710 8 N 5.648610 6.165710 2.987352 2.949670 2.510126 9 N 2.566248 5.587182 5.272651 4.211309 5.162830 10 N 9.354083 11.583851 12.167547 11.763936 12.726616 11 C 6.850019 6.455331 4.488443 4.014748 3.157102 12 C 6.914204 6.765986 3.022611 4.249017 3.759433 13 C 4.685926 6.135610 2.785954 2.416374 2.488789 14 C 3.358816 4.913289 2.985717 1.375207 1.905505 15 C 3.723409 3.689830 2.415123 2.490185 2.933923 16 C 3.612260 2.338420 3.611568 2.802332 3.143165 17 C 4.723007 1.343215 4.000012 4.126659 4.357122 18 C 5.640481 2.402910 3.561380 5.045276 5.310720 19 C 5.841323 3.592408 2.339892 4.874624 5.120014 20 C 5.124037 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871798 3.226398 2.398683 3.203569 22 C 1.742228 5.013261 4.640089 2.912947 3.868754 23 C 1.714196 6.004417 7.031332 4.523098 5.440829 24 C 2.542474 6.113709 6.599125 4.952429 5.915337 25 C 3.988977 7.097634 7.631176 6.409297 7.373585 26 C 4.704854 8.064042 8.979225 7.375097 8.331320 27 C 6.080096 9.111220 10.010565 8.709551 9.670589 28 C 6.765940 9.304919 9.876297 9.180385 10.144121 29 C 6.299484 8.492286 8.674898 8.434116 9.383751 30 C 4.982984 7.359466 7.469329 7.048863 7.997744 31 C 8.196720 10.547238 11.126952 10.608471 11.571625 32 H 7.363218 6.708839 5.453304 4.593672 3.651291 33 H 7.417434 7.262107 2.767176 4.940257 4.603738 34 H 3.020714 2.591199 4.492905 2.425331 2.778136 35 H 6.284630 2.660847 4.490306 6.026047 6.335019 36 H 3.733011 5.617674 2.997745 3.325844 4.055209 37 H 2.445793 6.605372 8.070462 5.293639 6.157271 38 H 4.432119 8.173922 9.336188 7.230796 8.160583 39 H 6.776666 9.925327 11.031988 9.501243 10.452834 40 H 7.123161 8.895829 8.799680 9.049851 9.978338 41 H 4.920464 6.860578 6.531150 6.602167 7.519024 42 H 5.269989 6.508338 2.254660 3.352163 3.524780 43 H 4.697984 6.961973 3.828264 2.595740 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173340 6.618577 6.149646 0.000000 10 N 15.666123 14.235515 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400701 12 C 1.323167 2.200120 1.340179 7.188396 14.596597 13 C 3.609618 2.432534 1.452941 4.917624 12.381937 14 C 4.478351 2.869642 2.437465 3.778630 11.382373 15 C 4.910968 3.726992 3.281246 3.577892 10.926555 16 C 5.526696 4.201873 4.193121 3.978216 11.036160 17 C 6.100639 5.144118 5.121237 4.764456 11.226546 18 C 6.362668 5.813246 5.490796 5.029020 11.068842 19 C 5.631267 5.336058 4.736706 4.990887 11.295128 20 C 4.745818 4.253240 3.528895 4.469125 11.370682 21 C 5.770391 4.327598 3.756788 2.409107 9.955504 22 C 7.078236 5.392279 5.045499 1.301669 8.877460 23 C 9.190059 7.256636 7.183272 2.307292 7.767110 24 C 9.293232 7.566119 7.257007 1.377055 6.865374 25 C 10.618420 8.979257 8.586954 2.459699 5.389593 26 C 11.799285 10.040438 9.745722 3.737191 4.831676 27 C 13.031528 11.342203 10.983331 4.876923 3.509229 28 C 13.201560 11.689189 11.194520 5.074810 2.595169 29 C 12.166216 10.800929 10.209803 4.230106 3.509801 30 C 10.840768 9.427494 8.869339 2.846610 4.832445 31 C 14.558934 13.095019 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146886 33 H 2.151106 3.228110 2.128626 7.335949 14.520221 34 H 5.849469 4.196329 4.458590 4.074379 11.136481 35 H 7.391635 6.893285 6.574807 5.479063 10.800986 36 H 6.017838 4.873644 4.030567 2.576297 9.735617 37 H 10.051808 8.035422 8.076328 3.350236 7.729770 38 H 11.846156 9.956012 9.789017 4.091131 5.632954 39 H 13.942806 12.180178 11.882103 5.839035 3.491947 40 H 12.479169 11.273895 10.588502 4.862950 3.493083 41 H 10.062332 8.801783 8.150156 2.480960 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171467 43 H 4.155961 2.792340 2.085204 5.149543 12.512089 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612655 1.517839 0.000000 15 C 4.645637 4.114305 2.695745 1.577389 0.000000 16 C 5.022727 5.027740 3.891036 2.589656 1.476470 17 C 5.728339 5.713253 4.984771 3.826576 2.448481 18 C 6.292910 5.846752 5.306313 4.376083 2.812364 19 C 5.791588 4.944927 4.520747 3.905634 2.442102 20 C 4.865333 3.896874 3.187935 2.689687 1.467322 21 C 5.470357 4.785869 2.599133 1.467167 1.586473 22 C 6.606362 6.171984 3.887748 2.619463 2.679733 23 C 8.505349 8.404685 6.089232 4.792605 4.887779 24 C 8.791700 8.375987 6.050791 4.834704 4.713026 25 C 10.189126 9.646969 7.336458 6.189840 5.937990 26 C 11.279897 10.865245 8.500222 7.333213 7.179257 27 C 12.569534 12.058006 9.711221 8.584658 8.344791 28 C 12.872745 12.166300 9.906936 8.852477 8.463096 29 C 11.938169 11.099420 8.935712 7.939738 7.447834 30 C 10.575018 9.796140 7.606982 6.570266 6.118734 31 C 14.267806 13.502747 11.269001 10.247556 9.817094 32 H 1.080241 3.137408 4.463141 4.870755 5.412248 33 H 3.151316 1.079551 2.875801 4.062006 4.425171 34 H 5.110744 5.455511 4.160092 2.758282 2.217626 35 H 7.344671 6.893860 6.352799 5.386286 3.812876 36 H 5.942255 4.881175 2.756779 2.175344 2.211878 37 H 9.280254 9.329169 7.031023 5.733449 5.866067 38 H 11.216780 10.978729 8.584429 7.387146 7.378661 39 H 13.423797 12.994113 10.615890 9.476088 9.294653 40 H 12.359270 11.379013 9.330763 8.420096 7.826560 41 H 9.895973 8.990340 6.913063 5.949655 5.389092 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904367 3.175885 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446183 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741354 4.074383 3.659012 2.644538 22 C 3.098136 4.146485 4.665084 4.599602 3.857582 23 C 4.748972 5.607974 6.340021 6.639634 6.124036 24 C 4.809401 5.543643 5.970790 6.148833 5.719937 25 C 6.040924 6.588726 6.823561 7.025081 6.759298 26 C 7.158619 7.707396 8.051514 8.348667 8.088131 27 C 8.344271 8.780547 8.990155 9.289453 9.131962 28 C 8.571416 8.888132 8.870745 9.091460 9.043096 29 C 7.672987 7.947840 7.781674 7.900410 7.884193 30 C 6.366488 6.747149 6.681490 6.777205 6.654642 31 C 9.926308 10.165995 10.063048 10.287636 10.314567 32 H 5.547563 6.175059 6.865729 6.523150 5.705487 33 H 5.512923 6.113386 6.001598 4.919211 3.920743 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477881 4.395217 4.393316 3.715564 2.709083 37 H 5.579846 6.384208 7.203228 7.608192 7.135640 38 H 7.262639 7.902401 8.425963 8.776092 8.434432 39 H 9.230053 9.676642 9.957073 10.306630 10.140545 40 H 8.130075 8.300113 7.946993 7.990544 8.072027 41 H 5.773665 6.113716 5.893177 5.864596 5.763501 42 H 4.309151 5.251118 5.278717 4.281637 2.975032 43 H 4.676243 5.872683 6.294016 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620195 5.705426 4.229637 32 H 6.295442 7.319362 9.048541 9.453890 10.879166 33 H 5.003013 6.456214 8.792539 8.603234 9.779520 34 H 2.953477 3.063029 4.299725 4.663294 5.987355 35 H 4.923421 5.325358 6.754668 6.300173 6.963842 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373019 43 H 3.082917 4.120040 6.095586 6.159889 7.451865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912830 13.227968 13.598336 12.712984 11.340642 33 H 11.050880 12.175498 12.169778 11.034500 9.786392 34 H 6.960537 8.219199 8.620561 7.867098 6.541913 35 H 8.145440 8.963272 8.751284 7.671524 6.704297 36 H 6.255149 7.325409 7.327908 6.258897 4.971222 37 H 2.922554 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736075 9.783907 8.717536 7.449433 43 H 8.518507 9.747293 10.032388 9.151078 7.833131 31 32 33 34 35 31 C 0.000000 32 H 15.005797 0.000000 33 H 13.458532 4.166984 0.000000 34 H 10.006966 5.504087 6.080881 0.000000 35 H 9.853147 7.879695 6.995915 4.191209 0.000000 36 H 8.646045 6.865141 4.864157 3.963007 5.178564 37 H 6.621966 9.745315 9.770887 5.004836 7.558340 38 H 4.582937 11.781740 11.257362 6.905165 8.589678 39 H 2.675690 14.045565 13.147777 9.024557 9.917514 40 H 2.676309 13.174794 11.220717 8.448207 7.758641 41 H 4.595884 10.705689 8.914609 6.104867 5.946251 42 H 11.092772 5.195701 2.573314 4.785296 6.272449 43 H 11.397372 4.810911 3.530612 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591476 2.279707 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590735 6.321171 4.956572 4.303199 0.000000 41 H 4.194836 4.776306 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824404 10.690179 8.997792 43 H 3.227707 6.971436 8.519139 10.597568 9.609823 41 42 43 41 H 0.000000 42 H 6.657782 0.000000 43 H 7.235673 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798753327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457271390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000009 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2785 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2251 2160. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001326 -0.000000279 -0.000000104 2 9 -0.000000266 -0.000001653 0.000000052 3 9 -0.000001250 0.000001148 0.000000028 4 8 0.000001076 0.000000598 -0.000000094 5 1 0.000001198 0.000000812 -0.000000102 6 7 0.000000070 0.000002012 -0.000000052 7 7 0.000000788 0.000001495 -0.000000086 8 7 0.000000219 0.000001796 -0.000000068 9 7 0.000000129 -0.000000149 0.000000018 10 7 -0.000000977 -0.000001935 0.000000179 11 6 0.000000765 0.000001611 -0.000000049 12 6 -0.000000190 0.000002024 -0.000000017 13 6 0.000000222 0.000001684 -0.000000029 14 6 0.000000314 0.000000924 -0.000000062 15 6 -0.000000214 0.000000166 0.000000026 16 6 -0.000000027 -0.000000430 -0.000000071 17 6 -0.000000466 -0.000001108 0.000000058 18 6 -0.000001327 -0.000000726 0.000000145 19 6 -0.000001462 -0.000000208 0.000000203 20 6 -0.000000970 0.000000495 0.000000055 21 6 -0.000000004 0.000000600 0.000000064 22 6 0.000000363 0.000000093 -0.000000065 23 6 0.000001176 -0.000000712 -0.000000128 24 6 0.000000485 -0.000000594 -0.000000057 25 6 0.000000190 -0.000000868 -0.000000015 26 6 0.000000643 -0.000001238 -0.000000031 27 6 0.000000362 -0.000001402 0.000000032 28 6 -0.000000417 -0.000001425 0.000000109 29 6 -0.000000923 -0.000001118 0.000000177 30 6 -0.000000601 -0.000000796 0.000000064 31 6 -0.000000699 -0.000001811 -0.000000141 32 1 0.000001043 0.000001446 -0.000000100 33 1 -0.000000714 0.000002361 0.000000053 34 1 0.000000610 -0.000000626 -0.000000087 35 1 -0.000001630 -0.000001351 0.000000240 36 1 -0.000000400 0.000000902 0.000000034 37 1 0.000001639 -0.000001052 -0.000000148 38 1 0.000001246 -0.000001288 -0.000000109 39 1 0.000000725 -0.000001775 -0.000000068 40 1 -0.000001482 -0.000001043 0.000000132 41 1 -0.000000944 -0.000000528 0.000000077 42 1 -0.000000307 0.000001905 0.000000012 43 1 0.000000683 0.000002044 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000052 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 124 214 DE= -3.18D-12 DEPred=-1.09D-11 R= 2.91D-01 Trust test= 2.91D-01 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00518 0.00717 0.00890 0.01148 0.01308 Eigenvalues --- 0.01441 0.01632 0.01651 0.01777 0.01831 Eigenvalues --- 0.01908 0.01961 0.02069 0.02088 0.02108 Eigenvalues --- 0.02139 0.02159 0.02168 0.02203 0.02213 Eigenvalues --- 0.02242 0.02260 0.02317 0.02412 0.02469 Eigenvalues --- 0.02532 0.02606 0.02677 0.02758 0.03027 Eigenvalues --- 0.03573 0.05066 0.05181 0.05492 0.05758 Eigenvalues --- 0.05968 0.06376 0.06816 0.07284 0.07947 Eigenvalues --- 0.08353 0.09132 0.09276 0.10410 0.12808 Eigenvalues --- 0.13383 0.14987 0.15768 0.15875 0.15973 Eigenvalues --- 0.16001 0.16007 0.16019 0.16059 0.16103 Eigenvalues --- 0.16795 0.17920 0.18417 0.20277 0.21375 Eigenvalues --- 0.21980 0.22558 0.22878 0.23186 0.23909 Eigenvalues --- 0.24278 0.24410 0.24611 0.25007 0.25024 Eigenvalues --- 0.25771 0.25920 0.26109 0.27348 0.28468 Eigenvalues --- 0.29343 0.30108 0.30954 0.31333 0.32465 Eigenvalues --- 0.33161 0.33496 0.34430 0.34847 0.35031 Eigenvalues --- 0.35091 0.35242 0.35323 0.35403 0.35426 Eigenvalues --- 0.35493 0.35552 0.35702 0.35795 0.35985 Eigenvalues --- 0.36047 0.36171 0.36771 0.40823 0.41916 Eigenvalues --- 0.42591 0.42885 0.43536 0.45872 0.46642 Eigenvalues --- 0.46792 0.47876 0.48486 0.48696 0.49984 Eigenvalues --- 0.50697 0.51402 0.52094 0.52580 0.54299 Eigenvalues --- 0.54920 0.56964 0.58171 0.58907 0.61373 Eigenvalues --- 0.64848 0.67897 1.28620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.19284725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.17892157D-03 Skip linear search -- no minimum in search direction. 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 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59877 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 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2.10259 A63 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 -0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A76 3.14160 -0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12303 0.00000 0.00000 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0.00000 0.00000 -0.23622 D60 -2.57342 -0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 -0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 -0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 0.00000 0.00000 -0.00001 -0.00001 2.79425 D74 -0.24736 -0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 -0.00000 -0.00000 -0.05144 D76 3.07330 -0.00000 0.00000 -0.00000 -0.00000 3.07329 D77 1.28510 0.00000 0.00000 -0.00000 -0.00000 1.28509 D78 -1.87336 -0.00000 0.00000 -0.00000 -0.00000 -1.87336 D79 -2.66927 0.00000 0.00000 -0.00000 -0.00000 -2.66927 D80 0.45547 -0.00000 0.00000 -0.00000 -0.00000 0.45546 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95251 0.00000 0.00000 0.00000 0.00000 -2.95250 D86 0.18969 0.00000 0.00000 0.00000 0.00000 0.18970 D87 0.19964 0.00000 0.00000 0.00000 0.00000 0.19964 D88 -2.94135 0.00000 0.00000 0.00000 0.00000 -2.94135 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.303752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727200 5.241093 7.313609 2 9 0 -1.081362 8.017136 3.886889 3 9 0 3.942442 9.708331 4.066140 4 8 0 3.113868 5.632732 4.849608 5 1 0 3.282131 5.418398 3.910319 6 7 0 5.206261 7.486939 0.927404 7 7 0 4.349425 6.049170 2.434149 8 7 0 4.957292 7.084205 3.061993 9 7 0 2.067182 7.504673 8.473889 10 7 0 -0.540565 9.411102 15.373829 11 6 0 4.522838 6.339681 1.157287 12 6 0 5.457094 7.928637 2.149189 13 6 0 4.960863 7.154027 4.513250 14 6 0 3.562649 6.916482 5.053997 15 6 0 2.450271 8.030525 4.955643 16 6 0 1.092421 7.559614 4.617332 17 6 0 0.153109 8.435551 4.211289 18 6 0 0.395676 9.854130 4.353569 19 6 0 1.685387 10.264652 4.333163 20 6 0 2.693464 9.394606 4.472762 21 6 0 3.119538 7.537869 6.307038 22 6 0 2.338254 6.871699 7.369260 23 6 0 1.066913 5.465434 8.879547 24 6 0 1.346001 6.720204 9.346119 25 6 0 0.942466 7.281831 10.650003 26 6 0 0.409304 6.470508 11.659566 27 6 0 0.024140 7.012982 12.874866 28 6 0 0.174537 8.386488 13.099252 29 6 0 0.712715 9.206913 12.101781 30 6 0 1.092269 8.653150 10.889202 31 6 0 -0.220852 8.953113 14.357204 32 1 0 4.143365 5.700709 0.373299 33 1 0 5.982903 8.833421 2.414370 34 1 0 0.856107 6.508071 4.713477 35 1 0 -0.443190 10.491873 4.627517 36 1 0 3.765438 8.310124 6.711936 37 1 0 0.508850 4.673443 9.356965 38 1 0 0.301165 5.402505 11.506943 39 1 0 -0.386373 6.377573 13.651150 40 1 0 0.829852 10.270146 12.277763 41 1 0 1.509408 9.282303 10.112209 42 1 0 5.360748 8.120047 4.807269 43 1 0 5.603796 6.363904 4.908957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228465 0.000000 3 F 5.950593 5.303855 0.000000 4 O 2.854388 4.920586 4.232123 0.000000 5 H 3.745883 5.078785 4.343249 0.978016 0.000000 6 N 7.611262 6.969495 4.047651 4.816625 4.108396 7 N 5.598052 5.956240 4.027218 2.744897 1.927710 8 N 5.648610 6.165725 2.987351 2.949670 2.510126 9 N 2.566248 5.587174 5.272661 4.211310 5.162831 10 N 9.354083 11.583842 12.167560 11.763936 12.726616 11 C 6.850021 6.455358 4.488439 4.014748 3.157103 12 C 6.914206 6.766007 3.022612 4.249018 3.759434 13 C 4.685926 6.135615 2.785957 2.416375 2.488790 14 C 3.358817 4.913291 2.985719 1.375207 1.905505 15 C 3.723407 3.689830 2.415124 2.490184 2.933922 16 C 3.612257 2.338420 3.611566 2.802334 3.143168 17 C 4.722999 1.343215 4.000010 4.126662 4.357129 18 C 5.640470 2.402911 3.561379 5.045278 5.310726 19 C 5.841314 3.592407 2.339892 4.874624 5.120016 20 C 5.124036 4.060786 1.350448 3.804004 4.058706 21 C 2.868269 4.871795 3.226406 2.398683 3.203570 22 C 1.742228 5.013254 4.640097 2.912947 3.868754 23 C 1.714196 6.004407 7.031339 4.523098 5.440830 24 C 2.542474 6.113699 6.599135 4.952429 5.915338 25 C 3.988977 7.097624 7.631187 6.409298 7.373585 26 C 4.704854 8.064034 8.979236 7.375097 8.331321 27 C 6.080097 9.111212 10.010576 8.709551 9.670590 28 C 6.765940 9.304909 9.876310 9.180385 10.144122 29 C 6.299484 8.492275 8.674911 8.434117 9.383752 30 C 4.982984 7.359454 7.469341 7.048864 7.997745 31 C 8.196720 10.547228 11.126965 10.608471 11.571625 32 H 7.363220 6.708869 5.453299 4.593672 3.651292 33 H 7.417437 7.262126 2.767181 4.940259 4.603739 34 H 3.020716 2.591199 4.492902 2.425331 2.778136 35 H 6.284614 2.660849 4.490306 6.026046 6.335024 36 H 3.733011 5.617669 2.997757 3.325844 4.055210 37 H 2.445793 6.605360 8.070469 5.293639 6.157272 38 H 4.432119 8.173916 9.336197 7.230796 8.160583 39 H 6.776666 9.925320 11.031999 9.501243 10.452834 40 H 7.123161 8.895817 8.799693 9.049852 9.978339 41 H 4.920463 6.860564 6.531164 6.602168 7.519025 42 H 5.269989 6.508339 2.254664 3.352163 3.524780 43 H 4.697984 6.961978 3.828267 2.595742 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173345 6.618578 6.149646 0.000000 10 N 15.666129 14.235515 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188399 14.596600 13 C 3.609618 2.432535 1.452941 4.917622 12.381933 14 C 4.478354 2.869643 2.437466 3.778631 11.382373 15 C 4.910975 3.726994 3.281248 3.577895 10.926559 16 C 5.526710 4.201880 4.193127 3.978217 11.036163 17 C 6.100664 5.144133 5.121249 4.764448 11.226539 18 C 6.362698 5.813262 5.490810 5.029007 11.068828 19 C 5.631290 5.336069 4.736716 4.990878 11.295119 20 C 4.745830 4.253244 3.528900 4.469127 11.370685 21 C 5.770396 4.327599 3.756790 2.409107 9.955504 22 C 7.078240 5.392279 5.045500 1.301669 8.877460 23 C 9.190063 7.256637 7.183272 2.307292 7.767109 24 C 9.293237 7.566119 7.257008 1.377055 6.865374 25 C 10.618425 8.979258 8.586954 2.459699 5.389593 26 C 11.799289 10.040438 9.745721 3.737191 4.831676 27 C 13.031533 11.342203 10.983330 4.876923 3.509229 28 C 13.201565 11.689190 11.194520 5.074810 2.595169 29 C 12.166222 10.800931 10.209804 4.230107 3.509801 30 C 10.840774 9.427496 8.869340 2.846610 4.832445 31 C 14.558940 13.095020 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554787 16.146892 33 H 2.151106 3.228110 2.128626 7.335953 14.520225 34 H 5.849476 4.196331 4.458592 4.074385 11.136489 35 H 7.391667 6.893302 6.574820 5.479042 10.800962 36 H 6.017841 4.873645 4.030568 2.576296 9.735615 37 H 10.051812 8.035422 8.076328 3.350236 7.729770 38 H 11.846159 9.956012 9.789015 4.091130 5.632954 39 H 13.942810 12.180178 11.882102 5.839034 3.491947 40 H 12.479176 11.273897 10.588503 4.862950 3.493082 41 H 10.062340 8.801786 8.150158 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966927 12.171463 43 H 4.155960 2.792342 2.085205 5.149538 12.512080 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612657 1.517840 0.000000 15 C 4.645642 4.114311 2.695744 1.577387 0.000000 16 C 5.022738 5.027751 3.891038 2.589657 1.476471 17 C 5.728362 5.713272 4.984775 3.826577 2.448482 18 C 6.292935 5.846774 5.306316 4.376082 2.812364 19 C 5.791607 4.944945 4.520748 3.905632 2.442100 20 C 4.865341 3.896884 3.187935 2.689687 1.467322 21 C 5.470360 4.785873 2.599132 1.467167 1.586473 22 C 6.606364 6.171987 3.887747 2.619464 2.679734 23 C 8.505352 8.404688 6.089231 4.792606 4.887780 24 C 8.791704 8.375990 6.050789 4.834704 4.713028 25 C 10.189130 9.646972 7.336456 6.189840 5.937992 26 C 11.279899 10.865247 8.500219 7.333213 7.179260 27 C 12.569537 12.058008 9.711217 8.584657 8.344794 28 C 12.872749 12.166303 9.906933 8.852477 8.463099 29 C 11.938174 11.099424 8.935710 7.939739 7.447837 30 C 10.575022 9.796144 7.606980 6.570267 6.118737 31 C 14.267810 13.502750 11.268998 10.247556 9.817098 32 H 1.080241 3.137408 4.463141 4.870756 5.412253 33 H 3.151316 1.079551 2.875800 4.062009 4.425178 34 H 5.110749 5.455517 4.160093 2.758283 2.217626 35 H 7.344700 6.893884 6.352799 5.386283 3.812875 36 H 5.942258 4.881178 2.756777 2.175344 2.211879 37 H 9.280256 9.329172 7.031023 5.733449 5.866067 38 H 11.216782 10.978730 8.584425 7.387145 7.378663 39 H 13.423800 12.994115 10.615886 9.476088 9.294656 40 H 12.359275 11.379018 9.330762 8.420097 7.826564 41 H 9.895979 8.990346 6.913063 5.949656 5.389094 42 H 4.146584 2.666704 1.086070 2.177751 2.915632 43 H 3.904367 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741350 4.074375 3.659006 2.644538 22 C 3.098135 4.146478 4.665073 4.599593 3.857582 23 C 4.748971 5.607965 6.340007 6.639625 6.124036 24 C 4.809401 5.543635 5.970776 6.148823 5.719938 25 C 6.040925 6.588717 6.823547 7.025071 6.759299 26 C 7.158622 7.707390 8.051501 8.348658 8.088132 27 C 8.344274 8.780541 8.990142 9.289445 9.131964 28 C 8.571418 8.888125 8.870730 9.091452 9.043099 29 C 7.672989 7.947832 7.781658 7.900401 7.884195 30 C 6.366488 6.747139 6.681474 6.777195 6.654644 31 C 9.926310 10.165987 10.063034 10.287627 10.314570 32 H 5.547576 6.175084 6.865757 6.523170 5.705495 33 H 5.512933 6.113405 6.001620 4.919231 3.920754 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395212 4.393307 3.715556 2.709083 37 H 5.579844 6.384198 7.203214 7.608183 7.135640 38 H 7.262641 7.902396 8.425951 8.776085 8.434433 39 H 9.230056 9.676636 9.957061 10.306622 10.140547 40 H 8.130076 8.300104 7.946976 7.990535 8.072030 41 H 5.773665 6.113705 5.893158 5.864584 5.763503 42 H 4.309150 5.251118 5.278715 4.281634 2.975030 43 H 4.676245 5.872687 6.294017 5.558894 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295446 7.319365 9.048544 9.453894 10.879170 33 H 5.003017 6.456218 8.792542 8.603237 9.779524 34 H 2.953479 3.063032 4.299729 4.663300 5.987362 35 H 4.923410 5.325340 6.754647 6.300150 6.963817 36 H 1.085130 2.130257 4.480272 3.914133 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737433 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758851 4.154232 6.485942 6.219238 7.373016 43 H 3.082915 4.120038 6.095584 6.159884 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912834 13.227972 13.598342 12.712990 11.340648 33 H 11.050883 12.175501 12.169781 11.034505 9.786397 34 H 6.960545 8.219207 8.620570 7.867106 6.541919 35 H 8.145418 8.963249 8.751259 7.671497 6.704270 36 H 6.255147 7.325407 7.327906 6.258896 4.971222 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736072 9.783904 8.717534 7.449431 43 H 8.518500 9.747285 10.032380 9.151071 7.833126 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006974 5.504093 6.080886 0.000000 35 H 9.853122 7.879727 6.995938 4.191210 0.000000 36 H 8.646043 6.865143 4.864161 3.963009 5.178550 37 H 6.621966 9.745318 9.770890 5.004840 7.558319 38 H 4.582936 11.781742 11.257363 6.905173 8.589658 39 H 2.675690 14.045568 13.147779 9.024566 9.917492 40 H 2.676309 13.174801 11.220723 8.448214 7.758612 41 H 4.595884 10.705694 8.914615 6.104872 5.946221 42 H 11.092769 5.195700 2.573314 4.785295 6.272445 43 H 11.397364 4.810912 3.530609 4.753898 7.327030 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279708 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590735 6.321170 4.956572 4.303199 0.000000 41 H 4.194837 4.776305 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824401 10.690176 8.997791 43 H 3.227703 6.971435 8.519132 10.597559 9.609817 41 42 43 41 H 0.000000 42 H 6.657781 0.000000 43 H 7.235668 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796075584 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454593727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000009 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2423 2007. 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 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001360 -0.000000282 -0.000000112 2 9 -0.000000247 -0.000001665 0.000000023 3 9 -0.000001159 0.000001154 0.000000162 4 8 0.000001098 0.000000661 -0.000000090 5 1 0.000001203 0.000000777 -0.000000113 6 7 -0.000000098 0.000002089 -0.000000023 7 7 0.000000909 0.000001439 -0.000000098 8 7 0.000000280 0.000001757 -0.000000022 9 7 0.000000008 -0.000000115 -0.000000007 10 7 -0.000000979 -0.000001972 0.000000057 11 6 0.000000669 0.000001596 -0.000000093 12 6 -0.000000146 0.000002062 0.000000013 13 6 0.000000246 0.000001718 -0.000000046 14 6 0.000000387 0.000000786 -0.000000020 15 6 -0.000000263 0.000000372 0.000000009 16 6 0.000000030 -0.000000514 0.000000065 17 6 -0.000000492 -0.000000899 0.000000058 18 6 -0.000001263 -0.000000950 0.000000099 19 6 -0.000001541 -0.000000045 0.000000092 20 6 -0.000001067 0.000000323 0.000000136 21 6 0.000000025 0.000000549 -0.000000091 22 6 0.000000415 0.000000064 -0.000000014 23 6 0.000001168 -0.000000705 -0.000000111 24 6 0.000000537 -0.000000591 -0.000000020 25 6 0.000000185 -0.000000885 -0.000000007 26 6 0.000000650 -0.000001231 -0.000000074 27 6 0.000000322 -0.000001616 -0.000000056 28 6 -0.000000413 -0.000001456 -0.000000012 29 6 -0.000000839 -0.000001025 0.000000009 30 6 -0.000000560 -0.000000822 0.000000052 31 6 -0.000000784 -0.000001640 0.000000268 32 1 0.000001010 0.000001458 -0.000000106 33 1 -0.000000722 0.000002373 0.000000051 34 1 0.000000589 -0.000000607 -0.000000023 35 1 -0.000001637 -0.000001338 0.000000098 36 1 -0.000000415 0.000000906 0.000000032 37 1 0.000001641 -0.000001048 -0.000000151 38 1 0.000001237 -0.000001268 -0.000000101 39 1 0.000000691 -0.000001778 -0.000000042 40 1 -0.000001471 -0.000001016 0.000000159 41 1 -0.000000924 -0.000000537 0.000000109 42 1 -0.000000308 0.000001893 0.000000020 43 1 0.000000668 0.000002027 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000045 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 124 215 DE= -2.41D-11 DEPred=-8.30D-12 R= 2.90D+00 Trust test= 2.90D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00520 0.00718 0.00889 0.01152 0.01315 Eigenvalues --- 0.01418 0.01626 0.01654 0.01776 0.01831 Eigenvalues --- 0.01910 0.01961 0.02070 0.02088 0.02108 Eigenvalues --- 0.02140 0.02159 0.02168 0.02203 0.02213 Eigenvalues --- 0.02242 0.02258 0.02319 0.02410 0.02469 Eigenvalues --- 0.02533 0.02605 0.02665 0.02747 0.03037 Eigenvalues --- 0.03572 0.05027 0.05281 0.05489 0.05808 Eigenvalues --- 0.06028 0.06409 0.06857 0.07348 0.07977 Eigenvalues --- 0.08347 0.09125 0.09254 0.10409 0.12822 Eigenvalues --- 0.13376 0.14985 0.15767 0.15875 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16058 0.16103 Eigenvalues --- 0.16802 0.17915 0.18430 0.20287 0.21414 Eigenvalues --- 0.21980 0.22558 0.22878 0.23184 0.23910 Eigenvalues --- 0.24278 0.24409 0.24611 0.25008 0.25023 Eigenvalues --- 0.25765 0.25918 0.26108 0.27344 0.28448 Eigenvalues --- 0.29314 0.30093 0.30953 0.31306 0.32468 Eigenvalues --- 0.33119 0.33471 0.34428 0.34849 0.35031 Eigenvalues --- 0.35089 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35485 0.35552 0.35702 0.35796 0.35985 Eigenvalues --- 0.36037 0.36150 0.36761 0.40829 0.41833 Eigenvalues --- 0.42591 0.42877 0.43484 0.45870 0.46640 Eigenvalues --- 0.46808 0.47875 0.48485 0.48693 0.49985 Eigenvalues --- 0.50699 0.51392 0.52068 0.52580 0.54231 Eigenvalues --- 0.54920 0.56963 0.58124 0.58766 0.61369 Eigenvalues --- 0.64839 0.67804 1.28609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.46030660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.20045594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59877 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 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0.00000 0.00000 2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00000 0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12303 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-2.58361 D41 2.44270 -0.00000 0.00000 -0.00000 -0.00000 2.44270 D42 -0.10826 -0.00000 0.00000 -0.00000 -0.00000 -0.10826 D43 0.08116 -0.00000 0.00000 0.00000 0.00000 0.08116 D44 2.67814 -0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 -0.00000 0.00000 -0.00000 -0.00000 -2.39967 D46 0.19731 -0.00000 0.00000 -0.00000 -0.00000 0.19731 D47 -2.87511 0.00000 0.00000 0.00001 0.00001 -2.87510 D48 0.28283 0.00000 0.00000 0.00001 0.00001 0.28284 D49 -0.25399 0.00000 0.00000 0.00001 0.00001 -0.25399 D50 2.90395 0.00000 0.00000 0.00000 0.00000 2.90395 D51 2.30980 0.00000 0.00000 0.00001 0.00001 2.30981 D52 -0.81544 0.00000 0.00000 0.00001 0.00001 -0.81544 D53 0.02047 -0.00000 0.00000 -0.00001 -0.00001 0.02046 D54 3.06500 -0.00000 0.00000 -0.00001 -0.00001 3.06499 D55 -2.55091 -0.00000 0.00000 -0.00001 -0.00001 -2.55091 D56 0.49362 -0.00000 0.00000 -0.00001 -0.00001 0.49362 D57 1.17486 -0.00000 0.00000 -0.00001 -0.00001 1.17485 D58 -2.06379 -0.00000 0.00000 -0.00001 -0.00001 -2.06380 D59 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-0.00000 -0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.054367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727207 5.241091 7.313613 2 9 0 -1.081356 8.017131 3.886881 3 9 0 3.942449 9.708331 4.066154 4 8 0 3.113870 5.632731 4.849610 5 1 0 3.282132 5.418397 3.910321 6 7 0 5.206245 7.486948 0.927403 7 7 0 4.349420 6.049173 2.434149 8 7 0 4.957289 7.084207 3.061992 9 7 0 2.067184 7.504672 8.473891 10 7 0 -0.540571 9.411104 15.373827 11 6 0 4.522825 6.339687 1.157287 12 6 0 5.457085 7.928642 2.149188 13 6 0 4.960865 7.154025 4.513250 14 6 0 3.562652 6.916481 5.054000 15 6 0 2.450273 8.030524 4.955647 16 6 0 1.092425 7.559613 4.617334 17 6 0 0.153114 8.435548 4.211283 18 6 0 0.395680 9.854127 4.353557 19 6 0 1.685391 10.264651 4.333156 20 6 0 2.693467 9.394605 4.472765 21 6 0 3.119542 7.537867 6.307041 22 6 0 2.338259 6.871697 7.369263 23 6 0 1.066918 5.465432 8.879550 24 6 0 1.346004 6.720203 9.346121 25 6 0 0.942467 7.281830 10.650004 26 6 0 0.409300 6.470509 11.659565 27 6 0 0.024134 7.012983 12.874865 28 6 0 0.174534 8.386489 13.099252 29 6 0 0.712717 9.206913 12.101782 30 6 0 1.092273 8.653149 10.889204 31 6 0 -0.220857 8.953115 14.357203 32 1 0 4.143349 5.700718 0.373299 33 1 0 5.982893 8.833427 2.414369 34 1 0 0.856110 6.508070 4.713484 35 1 0 -0.443188 10.491871 4.627495 36 1 0 3.765443 8.310122 6.711938 37 1 0 0.508856 4.673441 9.356968 38 1 0 0.301159 5.402506 11.506942 39 1 0 -0.386382 6.377575 13.651148 40 1 0 0.829856 10.270146 12.277765 41 1 0 1.509415 9.282301 10.112212 42 1 0 5.360752 8.120043 4.807269 43 1 0 5.603798 6.363900 4.908952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228472 0.000000 3 F 5.950590 5.303858 0.000000 4 O 2.854388 4.920583 4.232122 0.000000 5 H 3.745882 5.078778 4.343251 0.978016 0.000000 6 N 7.611259 6.969471 4.047652 4.816624 4.108395 7 N 5.598051 5.956225 4.027220 2.744897 1.927710 8 N 5.648610 6.165713 2.987351 2.949670 2.510126 9 N 2.566248 5.587180 5.272653 4.211309 5.162830 10 N 9.354083 11.583849 12.167550 11.763936 12.726616 11 C 6.850019 6.455335 4.488441 4.014748 3.157102 12 C 6.914204 6.765989 3.022610 4.249017 3.759433 13 C 4.685926 6.135611 2.785954 2.416374 2.488790 14 C 3.358816 4.913289 2.985718 1.375207 1.905505 15 C 3.723408 3.689830 2.415123 2.490185 2.933923 16 C 3.612259 2.338420 3.611568 2.802333 3.143165 17 C 4.723005 1.343215 4.000012 4.126660 4.357124 18 C 5.640479 2.402910 3.561379 5.045276 5.310721 19 C 5.841321 3.592408 2.339892 4.874624 5.120014 20 C 5.124037 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871798 3.226400 2.398683 3.203569 22 C 1.742228 5.013260 4.640091 2.912947 3.868754 23 C 1.714196 6.004415 7.031333 4.523098 5.440829 24 C 2.542474 6.113706 6.599127 4.952429 5.915337 25 C 3.988977 7.097631 7.631178 6.409297 7.373585 26 C 4.704853 8.064039 8.979227 7.375097 8.331320 27 C 6.080096 9.111217 10.010567 8.709550 9.670589 28 C 6.765940 9.304916 9.876300 9.180385 10.144121 29 C 6.299484 8.492284 8.674901 8.434116 9.383751 30 C 4.982984 7.359464 7.469331 7.048863 7.997744 31 C 8.196720 10.547235 11.126955 10.608471 11.571625 32 H 7.363217 6.708843 5.453302 4.593671 3.651291 33 H 7.417435 7.262110 2.767176 4.940258 4.603739 34 H 3.020715 2.591199 4.492904 2.425331 2.778136 35 H 6.284627 2.660847 4.490306 6.026047 6.335020 36 H 3.733011 5.617673 2.997748 3.325844 4.055210 37 H 2.445793 6.605368 8.070464 5.293639 6.157271 38 H 4.432118 8.173919 9.336190 7.230796 8.160583 39 H 6.776666 9.925323 11.031990 9.501243 10.452833 40 H 7.123161 8.895827 8.799683 9.049852 9.978338 41 H 4.920464 6.860576 6.531153 6.602167 7.519024 42 H 5.269989 6.508338 2.254660 3.352163 3.524780 43 H 4.697984 6.961974 3.828264 2.595740 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173340 6.618577 6.149646 0.000000 10 N 15.666124 14.235514 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400702 12 C 1.323167 2.200120 1.340179 7.188396 14.596597 13 C 3.609618 2.432535 1.452941 4.917623 12.381936 14 C 4.478351 2.869642 2.437465 3.778631 11.382373 15 C 4.910968 3.726992 3.281246 3.577893 10.926556 16 C 5.526698 4.201874 4.193122 3.978216 11.036160 17 C 6.100643 5.144120 5.121239 4.764454 11.226545 18 C 6.362673 5.813249 5.490799 5.029018 11.068839 19 C 5.631270 5.336060 4.736708 4.990885 11.295126 20 C 4.745819 4.253240 3.528896 4.469125 11.370683 21 C 5.770392 4.327598 3.756789 2.409107 9.955504 22 C 7.078237 5.392278 5.045499 1.301669 8.877460 23 C 9.190059 7.256636 7.183272 2.307292 7.767110 24 C 9.293232 7.566118 7.257007 1.377055 6.865374 25 C 10.618421 8.979257 8.586954 2.459699 5.389593 26 C 11.799286 10.040437 9.745722 3.737191 4.831676 27 C 13.031529 11.342203 10.983331 4.876923 3.509229 28 C 13.201560 11.689189 11.194520 5.074810 2.595169 29 C 12.166216 10.800929 10.209803 4.230107 3.509801 30 C 10.840769 9.427494 8.869339 2.846610 4.832445 31 C 14.558935 13.095019 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146886 33 H 2.151106 3.228110 2.128626 7.335950 14.520222 34 H 5.849469 4.196328 4.458590 4.074380 11.136482 35 H 7.391640 6.893288 6.574809 5.479059 10.800981 36 H 6.017838 4.873644 4.030568 2.576297 9.735617 37 H 10.051808 8.035421 8.076328 3.350236 7.729770 38 H 11.846156 9.956012 9.789017 4.091131 5.632954 39 H 13.942807 12.180178 11.882103 5.839035 3.491947 40 H 12.479170 11.273895 10.588502 4.862950 3.493083 41 H 10.062333 8.801784 8.150156 2.480960 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171467 43 H 4.155961 2.792341 2.085205 5.149542 12.512088 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054503 3.612655 1.517840 0.000000 15 C 4.645637 4.114306 2.695745 1.577389 0.000000 16 C 5.022728 5.027741 3.891036 2.589656 1.476470 17 C 5.728342 5.713256 4.984772 3.826577 2.448481 18 C 6.292913 5.846756 5.306314 4.376083 2.812364 19 C 5.791591 4.944930 4.520747 3.905633 2.442102 20 C 4.865333 3.896876 3.187935 2.689687 1.467322 21 C 5.470357 4.785870 2.599133 1.467167 1.586473 22 C 6.606362 6.171984 3.887748 2.619463 2.679733 23 C 8.505349 8.404686 6.089232 4.792605 4.887779 24 C 8.791700 8.375987 6.050791 4.834704 4.713026 25 C 10.189126 9.646970 7.336458 6.189840 5.937990 26 C 11.279897 10.865246 8.500222 7.333213 7.179258 27 C 12.569534 12.058006 9.711221 8.584658 8.344791 28 C 12.872745 12.166301 9.906935 8.852477 8.463096 29 C 11.938170 11.099420 8.935711 7.939739 7.447834 30 C 10.575018 9.796141 7.606982 6.570266 6.118735 31 C 14.267807 13.502747 11.269000 10.247556 9.817095 32 H 1.080241 3.137408 4.463141 4.870755 5.412248 33 H 3.151316 1.079551 2.875801 4.062006 4.425172 34 H 5.110743 5.455512 4.160092 2.758282 2.217626 35 H 7.344676 6.893864 6.352799 5.386286 3.812876 36 H 5.942255 4.881175 2.756778 2.175344 2.211878 37 H 9.280253 9.329169 7.031024 5.733449 5.866066 38 H 11.216780 10.978730 8.584429 7.387146 7.378661 39 H 13.423797 12.994114 10.615889 9.476088 9.294653 40 H 12.359270 11.379014 9.330763 8.420096 7.826561 41 H 9.895974 8.990341 6.913063 5.949655 5.389092 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904367 3.175885 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741353 4.074381 3.659011 2.644538 22 C 3.098135 4.146483 4.665082 4.599600 3.857582 23 C 4.748971 5.607971 6.340017 6.639632 6.124036 24 C 4.809401 5.543641 5.970787 6.148830 5.719937 25 C 6.040924 6.588723 6.823558 7.025078 6.759298 26 C 7.158619 7.707394 8.051510 8.348664 8.088131 27 C 8.344271 8.780545 8.990152 9.289451 9.131962 28 C 8.571416 8.888130 8.870741 9.091458 9.043097 29 C 7.672987 7.947838 7.781670 7.900408 7.884193 30 C 6.366488 6.747147 6.681487 6.777203 6.654642 31 C 9.926308 10.165993 10.063045 10.287634 10.314567 32 H 5.547564 6.175063 6.865733 6.523153 5.705487 33 H 5.512924 6.113389 6.001602 4.919215 3.920745 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395216 4.393314 3.715562 2.709083 37 H 5.579845 6.384205 7.203224 7.608190 7.135639 38 H 7.262638 7.902398 8.425959 8.776090 8.434432 39 H 9.230052 9.676639 9.957069 10.306627 10.140545 40 H 8.130075 8.300112 7.946990 7.990543 8.072028 41 H 5.773665 6.113714 5.893174 5.864594 5.763502 42 H 4.309150 5.251118 5.278716 4.281636 2.975031 43 H 4.676244 5.872684 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620195 5.705426 4.229637 32 H 6.295442 7.319362 9.048541 9.453890 10.879166 33 H 5.003013 6.456215 8.792540 8.603234 9.779521 34 H 2.953477 3.063029 4.299725 4.663295 5.987356 35 H 4.923419 5.325354 6.754663 6.300168 6.963836 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953960 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373019 43 H 3.082917 4.120040 6.095586 6.159889 7.451865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912830 13.227967 13.598336 12.712984 11.340643 33 H 11.050881 12.175499 12.169778 11.034501 9.786393 34 H 6.960538 8.219200 8.620563 7.867100 6.541914 35 H 8.145434 8.963267 8.751278 7.671519 6.704292 36 H 6.255149 7.325409 7.327908 6.258896 4.971222 37 H 2.922553 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736075 9.783907 8.717536 7.449432 43 H 8.518507 9.747293 10.032387 9.151076 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005797 0.000000 33 H 13.458533 4.166984 0.000000 34 H 10.006968 5.504087 6.080881 0.000000 35 H 9.853142 7.879699 6.995919 4.191209 0.000000 36 H 8.646044 6.865141 4.864158 3.963007 5.178561 37 H 6.621966 9.745315 9.770887 5.004837 7.558335 38 H 4.582937 11.781739 11.257362 6.905165 8.589672 39 H 2.675690 14.045564 13.147778 9.024558 9.917508 40 H 2.676309 13.174795 11.220718 8.448209 7.758636 41 H 4.595884 10.705689 8.914610 6.104869 5.946245 42 H 11.092772 5.195701 2.573314 4.785296 6.272448 43 H 11.397371 4.810912 3.530612 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591476 2.279707 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590735 6.321171 4.956572 4.303199 0.000000 41 H 4.194836 4.776306 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824404 10.690179 8.997792 43 H 3.227707 6.971437 8.519139 10.597567 9.609822 41 42 43 41 H 0.000000 42 H 6.657781 0.000000 43 H 7.235672 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798841918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457359978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000008 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3319 2675. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1949 1824. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001319 -0.000000275 -0.000000108 2 9 -0.000000259 -0.000001655 0.000000049 3 9 -0.000001229 0.000001157 0.000000063 4 8 0.000001074 0.000000612 -0.000000086 5 1 0.000001196 0.000000803 -0.000000122 6 7 0.000000062 0.000002011 -0.000000040 7 7 0.000000789 0.000001486 -0.000000090 8 7 0.000000244 0.000001781 -0.000000062 9 7 0.000000117 -0.000000156 0.000000015 10 7 -0.000001000 -0.000001927 0.000000145 11 6 0.000000753 0.000001613 -0.000000050 12 6 -0.000000211 0.000002052 -0.000000015 13 6 0.000000220 0.000001681 -0.000000030 14 6 0.000000329 0.000000940 -0.000000045 15 6 -0.000000239 0.000000176 0.000000006 16 6 -0.000000010 -0.000000442 -0.000000047 17 6 -0.000000482 -0.000001062 0.000000049 18 6 -0.000001308 -0.000000781 0.000000147 19 6 -0.000001462 -0.000000190 0.000000190 20 6 -0.000001008 0.000000484 0.000000052 21 6 0.000000021 0.000000577 0.000000060 22 6 0.000000350 0.000000101 -0.000000074 23 6 0.000001194 -0.000000715 -0.000000122 24 6 0.000000482 -0.000000587 -0.000000052 25 6 0.000000197 -0.000000871 -0.000000010 26 6 0.000000657 -0.000001235 -0.000000034 27 6 0.000000372 -0.000001426 0.000000022 28 6 -0.000000424 -0.000001421 0.000000092 29 6 -0.000000924 -0.000001115 0.000000155 30 6 -0.000000602 -0.000000801 0.000000062 31 6 -0.000000683 -0.000001803 -0.000000067 32 1 0.000001045 0.000001444 -0.000000102 33 1 -0.000000712 0.000002366 0.000000049 34 1 0.000000604 -0.000000626 -0.000000074 35 1 -0.000001631 -0.000001347 0.000000216 36 1 -0.000000394 0.000000901 0.000000030 37 1 0.000001640 -0.000001054 -0.000000145 38 1 0.000001253 -0.000001290 -0.000000107 39 1 0.000000724 -0.000001777 -0.000000061 40 1 -0.000001494 -0.000001036 0.000000131 41 1 -0.000000950 -0.000000528 0.000000074 42 1 -0.000000305 0.000001901 0.000000012 43 1 0.000000684 0.000002036 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000043 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 124 216 DE= 4.55D-13 DEPred=-6.05D-12 R=-7.51D-02 Trust test=-7.51D-02 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00527 0.00719 0.00890 0.01149 0.01311 Eigenvalues --- 0.01450 0.01636 0.01654 0.01778 0.01831 Eigenvalues --- 0.01910 0.01961 0.02069 0.02089 0.02108 Eigenvalues --- 0.02140 0.02159 0.02168 0.02203 0.02213 Eigenvalues --- 0.02243 0.02260 0.02319 0.02420 0.02469 Eigenvalues --- 0.02532 0.02606 0.02678 0.02765 0.03030 Eigenvalues --- 0.03572 0.05070 0.05178 0.05493 0.05762 Eigenvalues --- 0.05971 0.06389 0.06837 0.07263 0.07929 Eigenvalues --- 0.08360 0.09130 0.09280 0.10410 0.12814 Eigenvalues --- 0.13381 0.14987 0.15768 0.15875 0.15973 Eigenvalues --- 0.16001 0.16007 0.16019 0.16059 0.16103 Eigenvalues --- 0.16795 0.17920 0.18419 0.20284 0.21381 Eigenvalues --- 0.21980 0.22558 0.22878 0.23187 0.23909 Eigenvalues --- 0.24279 0.24410 0.24611 0.25008 0.25025 Eigenvalues --- 0.25771 0.25928 0.26110 0.27347 0.28470 Eigenvalues --- 0.29344 0.30106 0.30953 0.31333 0.32466 Eigenvalues --- 0.33160 0.33494 0.34430 0.34847 0.35031 Eigenvalues --- 0.35091 0.35242 0.35323 0.35403 0.35426 Eigenvalues --- 0.35493 0.35552 0.35703 0.35795 0.35985 Eigenvalues --- 0.36047 0.36171 0.36769 0.40825 0.41905 Eigenvalues --- 0.42591 0.42891 0.43530 0.45873 0.46643 Eigenvalues --- 0.46796 0.47876 0.48486 0.48698 0.49984 Eigenvalues --- 0.50695 0.51402 0.52091 0.52580 0.54290 Eigenvalues --- 0.54921 0.56964 0.58174 0.58883 0.61374 Eigenvalues --- 0.64847 0.67887 1.28618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.02819228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.26960192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 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1.21466 D23 2.27153 0.00000 0.00000 0.00000 0.00000 2.27153 D24 0.11742 -0.00000 0.00000 0.00000 0.00000 0.11742 D25 -1.95548 0.00000 0.00000 0.00000 0.00000 -1.95548 D26 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D27 -3.13013 0.00000 0.00000 0.00000 0.00000 -3.13013 D28 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D29 -3.13479 -0.00000 0.00000 0.00000 0.00000 -3.13479 D30 1.17766 -0.00000 0.00000 -0.00000 -0.00000 1.17766 D31 -1.30761 -0.00000 0.00000 -0.00000 -0.00000 -1.30761 D32 -2.61339 -0.00000 0.00000 -0.00000 -0.00000 -2.61339 D33 -2.99416 0.00000 0.00000 -0.00000 -0.00000 -2.99416 D34 0.80376 -0.00000 0.00000 -0.00000 -0.00000 0.80376 D35 -0.50202 0.00000 0.00000 -0.00000 -0.00000 -0.50203 D36 -0.89698 -0.00000 0.00000 -0.00000 -0.00000 -0.89699 D37 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 D38 1.59515 -0.00000 0.00000 -0.00000 -0.00000 1.59515 D39 -0.03266 0.00000 0.00000 0.00000 0.00000 -0.03266 D40 -2.58361 -0.00000 0.00000 -0.00000 -0.00000 -2.58362 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0.00000 0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 -0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 -0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 0.00000 0.00000 -0.00000 -0.00000 2.79425 D74 -0.24736 -0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 -0.00000 -0.00000 -0.05144 D76 3.07329 -0.00000 0.00000 -0.00000 -0.00000 3.07329 D77 1.28509 0.00000 0.00000 -0.00000 -0.00000 1.28509 D78 -1.87336 -0.00000 0.00000 -0.00000 -0.00000 -1.87336 D79 -2.66927 0.00000 0.00000 -0.00000 -0.00000 -2.66927 D80 0.45547 0.00000 0.00000 -0.00000 -0.00000 0.45546 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95251 0.00000 0.00000 0.00001 0.00001 -2.95250 D86 0.18969 0.00000 0.00000 0.00001 0.00001 0.18970 D87 0.19964 0.00000 0.00000 0.00001 0.00001 0.19964 D88 -2.94135 0.00000 0.00000 0.00001 0.00001 -2.94135 D89 -3.13200 -0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.928288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727202 5.241092 7.313610 2 9 0 -1.081361 8.017137 3.886889 3 9 0 3.942444 9.708331 4.066144 4 8 0 3.113867 5.632732 4.849608 5 1 0 3.282130 5.418398 3.910318 6 7 0 5.206258 7.486940 0.927403 7 7 0 4.349424 6.049170 2.434149 8 7 0 4.957291 7.084205 3.061992 9 7 0 2.067183 7.504673 8.473889 10 7 0 -0.540570 9.411103 15.373827 11 6 0 4.522835 6.339682 1.157286 12 6 0 5.457092 7.928638 2.149188 13 6 0 4.960863 7.154026 4.513249 14 6 0 3.562650 6.916482 5.053997 15 6 0 2.450271 8.030525 4.955644 16 6 0 1.092422 7.559615 4.617333 17 6 0 0.153110 8.435552 4.211289 18 6 0 0.395678 9.854131 4.353569 19 6 0 1.685389 10.264653 4.333163 20 6 0 2.693465 9.394606 4.472763 21 6 0 3.119540 7.537868 6.307039 22 6 0 2.338256 6.871698 7.369260 23 6 0 1.066915 5.465433 8.879548 24 6 0 1.346002 6.720203 9.346119 25 6 0 0.942467 7.281830 10.650003 26 6 0 0.409305 6.470508 11.659566 27 6 0 0.024141 7.012982 12.874866 28 6 0 0.174535 8.386489 13.099252 29 6 0 0.712713 9.206914 12.101780 30 6 0 1.092268 8.653150 10.889201 31 6 0 -0.220855 8.953114 14.357202 32 1 0 4.143362 5.700710 0.373298 33 1 0 5.982901 8.833422 2.414370 34 1 0 0.856107 6.508072 4.713479 35 1 0 -0.443188 10.491874 4.627515 36 1 0 3.765440 8.310123 6.711937 37 1 0 0.508852 4.673442 9.356966 38 1 0 0.301168 5.402504 11.506944 39 1 0 -0.386371 6.377573 13.651151 40 1 0 0.829848 10.270147 12.277761 41 1 0 1.509406 9.282303 10.112207 42 1 0 5.360749 8.120045 4.807268 43 1 0 5.603796 6.363902 4.908955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854388 4.920586 4.232123 0.000000 5 H 3.745883 5.078784 4.343250 0.978016 0.000000 6 N 7.611262 6.969492 4.047653 4.816625 4.108396 7 N 5.598052 5.956238 4.027220 2.744898 1.927710 8 N 5.648610 6.165723 2.987352 2.949670 2.510126 9 N 2.566248 5.587175 5.272659 4.211310 5.162830 10 N 9.354083 11.583839 12.167557 11.763936 12.726616 11 C 6.850021 6.455355 4.488441 4.014749 3.157103 12 C 6.914206 6.766004 3.022613 4.249018 3.759434 13 C 4.685926 6.135615 2.785957 2.416375 2.488790 14 C 3.358817 4.913290 2.985719 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933923 16 C 3.612258 2.338420 3.611567 2.802334 3.143167 17 C 4.723001 1.343215 4.000011 4.126662 4.357128 18 C 5.640473 2.402911 3.561379 5.045277 5.310725 19 C 5.841316 3.592407 2.339892 4.874624 5.120016 20 C 5.124037 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871795 3.226405 2.398683 3.203569 22 C 1.742228 5.013255 4.640095 2.912947 3.868754 23 C 1.714196 6.004409 7.031337 4.523098 5.440830 24 C 2.542474 6.113700 6.599133 4.952429 5.915338 25 C 3.988977 7.097624 7.631184 6.409298 7.373585 26 C 4.704854 8.064035 8.979233 7.375097 8.331321 27 C 6.080097 9.111212 10.010574 8.709551 9.670590 28 C 6.765939 9.304909 9.876307 9.180385 10.144122 29 C 6.299484 8.492273 8.674908 8.434117 9.383752 30 C 4.982984 7.359453 7.469339 7.048864 7.997745 31 C 8.196720 10.547226 11.126962 10.608471 11.571625 32 H 7.363220 6.708867 5.453302 4.593672 3.651292 33 H 7.417436 7.262123 2.767180 4.940259 4.603739 34 H 3.020716 2.591199 4.492903 2.425331 2.778136 35 H 6.284617 2.660848 4.490306 6.026046 6.335024 36 H 3.733011 5.617670 2.997755 3.325844 4.055210 37 H 2.445793 6.605363 8.070468 5.293639 6.157272 38 H 4.432119 8.173918 9.336195 7.230796 8.160583 39 H 6.776666 9.925321 11.031996 9.501243 10.452834 40 H 7.123161 8.895814 8.799690 9.049852 9.978339 41 H 4.920463 6.860562 6.531161 6.602168 7.519025 42 H 5.269989 6.508339 2.254663 3.352163 3.524780 43 H 4.697984 6.961978 3.828267 2.595742 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173344 6.618578 6.149646 0.000000 10 N 15.666128 14.235516 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400705 12 C 1.323167 2.200120 1.340179 7.188399 14.596600 13 C 3.609618 2.432535 1.452941 4.917622 12.381935 14 C 4.478353 2.869643 2.437466 3.778631 11.382374 15 C 4.910974 3.726994 3.281248 3.577894 10.926557 16 C 5.526708 4.201880 4.193127 3.978216 11.036160 17 C 6.100662 5.144132 5.121248 4.764449 11.226537 18 C 6.362695 5.813261 5.490808 5.029009 11.068827 19 C 5.631288 5.336069 4.736715 4.990879 11.295118 20 C 4.745829 4.253244 3.528900 4.469126 11.370683 21 C 5.770395 4.327599 3.756790 2.409107 9.955504 22 C 7.078240 5.392279 5.045500 1.301669 8.877460 23 C 9.190063 7.256637 7.183272 2.307292 7.767109 24 C 9.293236 7.566120 7.257008 1.377055 6.865374 25 C 10.618424 8.979258 8.586955 2.459699 5.389593 26 C 11.799289 10.040438 9.745721 3.737191 4.831676 27 C 13.031532 11.342204 10.983330 4.876923 3.509229 28 C 13.201565 11.689191 11.194520 5.074810 2.595169 29 C 12.166222 10.800931 10.209804 4.230107 3.509801 30 C 10.840774 9.427496 8.869340 2.846610 4.832445 31 C 14.558939 13.095020 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554787 16.146891 33 H 2.151106 3.228110 2.128626 7.335952 14.520224 34 H 5.849475 4.196331 4.458592 4.074384 11.136486 35 H 7.391664 6.893301 6.574819 5.479045 10.800961 36 H 6.017841 4.873645 4.030568 2.576296 9.735616 37 H 10.051811 8.035423 8.076328 3.350236 7.729769 38 H 11.846158 9.956012 9.789015 4.091130 5.632954 39 H 13.942810 12.180178 11.882102 5.839034 3.491947 40 H 12.479176 11.273897 10.588504 4.862950 3.493082 41 H 10.062339 8.801786 8.150158 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171465 43 H 4.155960 2.792342 2.085205 5.149538 12.512083 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612657 1.517840 0.000000 15 C 4.645643 4.114310 2.695744 1.577387 0.000000 16 C 5.022738 5.027749 3.891038 2.589657 1.476471 17 C 5.728360 5.713270 4.984775 3.826577 2.448481 18 C 6.292933 5.846771 5.306316 4.376082 2.812364 19 C 5.791606 4.944943 4.520748 3.905632 2.442101 20 C 4.865341 3.896883 3.187935 2.689687 1.467322 21 C 5.470360 4.785873 2.599132 1.467167 1.586473 22 C 6.606365 6.171987 3.887747 2.619464 2.679733 23 C 8.505352 8.404688 6.089231 4.792606 4.887780 24 C 8.791704 8.375989 6.050789 4.834704 4.713027 25 C 10.189130 9.646972 7.336457 6.189840 5.937992 26 C 11.279900 10.865247 8.500219 7.333213 7.179260 27 C 12.569537 12.058008 9.711218 8.584657 8.344793 28 C 12.872749 12.166303 9.906934 8.852477 8.463098 29 C 11.938174 11.099424 8.935711 7.939739 7.447836 30 C 10.575022 9.796144 7.606981 6.570267 6.118736 31 C 14.267810 13.502750 11.268999 10.247556 9.817096 32 H 1.080241 3.137408 4.463141 4.870757 5.412253 33 H 3.151316 1.079551 2.875800 4.062008 4.425177 34 H 5.110749 5.455516 4.160092 2.758283 2.217626 35 H 7.344697 6.893881 6.352799 5.386284 3.812875 36 H 5.942258 4.881177 2.756777 2.175344 2.211879 37 H 9.280256 9.329171 7.031023 5.733449 5.866067 38 H 11.216782 10.978730 8.584425 7.387145 7.378663 39 H 13.423800 12.994115 10.615886 9.476088 9.294656 40 H 12.359275 11.379018 9.330763 8.420097 7.826562 41 H 9.895978 8.990346 6.913064 5.949656 5.389093 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074377 3.659007 2.644538 22 C 3.098135 4.146479 4.665074 4.599594 3.857582 23 C 4.748971 5.607966 6.340010 6.639626 6.124036 24 C 4.809401 5.543636 5.970778 6.148824 5.719938 25 C 6.040924 6.588718 6.823548 7.025072 6.759298 26 C 7.158621 7.707391 8.051503 8.348659 8.088132 27 C 8.344273 8.780541 8.990143 9.289445 9.131963 28 C 8.571417 8.888124 8.870730 9.091451 9.043097 29 C 7.672987 7.947830 7.781657 7.900400 7.884193 30 C 6.366486 6.747138 6.681473 6.777195 6.654642 31 C 9.926308 10.165986 10.063033 10.287627 10.314568 32 H 5.547575 6.175083 6.865755 6.523169 5.705496 33 H 5.512931 6.113402 6.001617 4.919228 3.920752 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395213 4.393309 3.715557 2.709083 37 H 5.579845 6.384200 7.203217 7.608184 7.135640 38 H 7.262641 7.902397 8.425954 8.776086 8.434433 39 H 9.230055 9.676637 9.957062 10.306623 10.140546 40 H 8.130073 8.300101 7.946974 7.990533 8.072028 41 H 5.773662 6.113703 5.893157 5.864583 5.763501 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872687 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295446 7.319365 9.048545 9.453894 10.879170 33 H 5.003016 6.456217 8.792542 8.603236 9.779523 34 H 2.953479 3.063032 4.299729 4.663299 5.987360 35 H 4.923411 5.325342 6.754651 6.300153 6.963820 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840318 2.737434 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485941 6.219238 7.373017 43 H 3.082915 4.120038 6.095584 6.159885 7.451860 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912834 13.227972 13.598341 12.712989 11.340647 33 H 11.050882 12.175500 12.169781 11.034505 9.786396 34 H 6.960544 8.219206 8.620567 7.867103 6.541917 35 H 8.145421 8.963252 8.751260 7.671497 6.704270 36 H 6.255147 7.325407 7.327907 6.258897 4.971223 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736073 9.783905 8.717535 7.449432 43 H 8.518501 9.747287 10.032382 9.151073 7.833127 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006972 5.504093 6.080885 0.000000 35 H 9.853123 7.879724 6.995934 4.191210 0.000000 36 H 8.646044 6.865143 4.864160 3.963009 5.178552 37 H 6.621966 9.745318 9.770889 5.004840 7.558322 38 H 4.582937 11.781743 11.257362 6.905173 8.589662 39 H 2.675690 14.045569 13.147778 9.024565 9.917495 40 H 2.676309 13.174800 11.220723 8.448211 7.758611 41 H 4.595884 10.705694 8.914615 6.104869 5.946220 42 H 11.092770 5.195700 2.573314 4.785295 6.272445 43 H 11.397366 4.810912 3.530610 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591473 2.279709 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590736 6.321170 4.956572 4.303199 0.000000 41 H 4.194838 4.776305 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824401 10.690176 8.997792 43 H 3.227704 6.971435 8.519132 10.597560 9.609820 41 42 43 41 H 0.000000 42 H 6.657782 0.000000 43 H 7.235671 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796159499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454677641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1045 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001352 -0.000000260 -0.000000103 2 9 -0.000000244 -0.000001671 0.000000022 3 9 -0.000001135 0.000001152 0.000000147 4 8 0.000001099 0.000000684 -0.000000096 5 1 0.000001208 0.000000769 -0.000000118 6 7 -0.000000093 0.000002066 0.000000020 7 7 0.000000896 0.000001369 -0.000000106 8 7 0.000000309 0.000001777 0.000000000 9 7 0.000000015 -0.000000086 -0.000000018 10 7 -0.000000981 -0.000001934 0.000000195 11 6 0.000000650 0.000001660 -0.000000117 12 6 -0.000000148 0.000002083 -0.000000056 13 6 0.000000217 0.000001704 0.000000010 14 6 0.000000397 0.000000802 -0.000000016 15 6 -0.000000238 0.000000347 0.000000043 16 6 0.000000017 -0.000000516 0.000000064 17 6 -0.000000487 -0.000000878 0.000000046 18 6 -0.000001225 -0.000000919 0.000000084 19 6 -0.000001588 -0.000000094 0.000000091 20 6 -0.000001092 0.000000346 0.000000146 21 6 0.000000029 0.000000556 -0.000000115 22 6 0.000000454 0.000000029 -0.000000023 23 6 0.000001168 -0.000000721 -0.000000118 24 6 0.000000512 -0.000000615 -0.000000025 25 6 0.000000185 -0.000000884 -0.000000029 26 6 0.000000595 -0.000001247 -0.000000023 27 6 0.000000318 -0.000001400 -0.000000013 28 6 -0.000000452 -0.000001391 0.000000146 29 6 -0.000000907 -0.000001141 0.000000181 30 6 -0.000000544 -0.000000762 0.000000089 31 6 -0.000000684 -0.000001822 -0.000000195 32 1 0.000001005 0.000001463 -0.000000095 33 1 -0.000000726 0.000002366 0.000000056 34 1 0.000000588 -0.000000618 -0.000000024 35 1 -0.000001633 -0.000001346 0.000000099 36 1 -0.000000421 0.000000909 0.000000036 37 1 0.000001639 -0.000001050 -0.000000147 38 1 0.000001226 -0.000001284 -0.000000118 39 1 0.000000695 -0.000001781 -0.000000083 40 1 -0.000001443 -0.000001044 0.000000137 41 1 -0.000000902 -0.000000537 0.000000098 42 1 -0.000000306 0.000001894 0.000000014 43 1 0.000000675 0.000002026 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000061 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 124 217 DE= 1.09D-11 DEPred=-4.93D-12 R=-2.21D+00 Trust test=-2.21D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00527 0.00719 0.00888 0.01156 0.01311 Eigenvalues --- 0.01408 0.01627 0.01657 0.01776 0.01832 Eigenvalues --- 0.01912 0.01961 0.02072 0.02088 0.02109 Eigenvalues --- 0.02140 0.02159 0.02168 0.02203 0.02213 Eigenvalues --- 0.02243 0.02257 0.02320 0.02402 0.02469 Eigenvalues --- 0.02533 0.02605 0.02661 0.02748 0.03044 Eigenvalues --- 0.03570 0.05008 0.05341 0.05487 0.05830 Eigenvalues --- 0.06073 0.06415 0.06852 0.07422 0.08065 Eigenvalues --- 0.08338 0.09127 0.09240 0.10406 0.12820 Eigenvalues --- 0.13377 0.14986 0.15769 0.15875 0.15973 Eigenvalues --- 0.16001 0.16007 0.16019 0.16059 0.16103 Eigenvalues --- 0.16810 0.17917 0.18436 0.20279 0.21438 Eigenvalues --- 0.21980 0.22559 0.22877 0.23184 0.23910 Eigenvalues --- 0.24277 0.24408 0.24611 0.25009 0.25021 Eigenvalues --- 0.25769 0.25927 0.26110 0.27352 0.28457 Eigenvalues --- 0.29309 0.30088 0.30950 0.31292 0.32468 Eigenvalues --- 0.33113 0.33460 0.34426 0.34850 0.35031 Eigenvalues --- 0.35090 0.35243 0.35322 0.35400 0.35426 Eigenvalues --- 0.35486 0.35552 0.35703 0.35795 0.35985 Eigenvalues --- 0.36032 0.36146 0.36758 0.40785 0.41805 Eigenvalues --- 0.42591 0.42910 0.43498 0.45873 0.46644 Eigenvalues --- 0.46782 0.47876 0.48484 0.48686 0.49984 Eigenvalues --- 0.50689 0.51382 0.52070 0.52580 0.54229 Eigenvalues --- 0.54918 0.56959 0.58105 0.58730 0.61365 Eigenvalues --- 0.64838 0.67769 1.28635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.75130817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.26674500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 0.00000 0.00000 2.11320 A26 2.02370 -0.00000 0.00000 -0.00000 -0.00000 2.02370 A27 2.16543 -0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95360 -0.00000 0.00000 0.00000 0.00000 1.95360 A29 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A32 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10727 -0.00000 0.00000 -0.00000 -0.00000 2.10727 A35 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A37 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A38 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A39 2.16546 0.00000 0.00000 -0.00000 -0.00000 2.16546 A40 2.11614 -0.00000 0.00000 -0.00000 -0.00000 2.11614 A41 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 A42 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A43 2.11020 0.00000 0.00000 0.00000 0.00000 2.11020 A44 2.19299 0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 -0.00000 0.00000 0.00000 0.00000 2.02675 A46 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 -0.00000 0.00000 -0.00000 -0.00000 1.92618 A48 1.94702 0.00000 0.00000 -0.00000 -0.00000 1.94702 A49 1.99236 0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 -0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93173 A53 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 0.00000 0.00000 0.00000 0.00000 2.24908 A55 1.99708 0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 -0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20778 0.00000 0.00000 0.00000 0.00000 2.20778 A58 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00000 0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 -0.00000 0.00000 0.00000 0.00000 3.12303 D5 -0.84907 0.00000 0.00000 0.00000 0.00000 -0.84907 D6 1.67923 -0.00000 0.00000 -0.00000 -0.00000 1.67923 D7 2.90126 -0.00000 0.00000 -0.00000 -0.00000 2.90126 D8 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13452 -0.00000 0.00000 -0.00000 -0.00000 3.13452 D10 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D12 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D13 3.11780 -0.00000 0.00000 -0.00000 -0.00000 3.11779 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13557 -0.00000 0.00000 -0.00000 -0.00000 3.13557 D18 -3.11954 0.00000 0.00000 0.00000 0.00000 -3.11954 D19 0.02018 0.00000 0.00000 0.00000 0.00000 0.02019 D20 -0.84152 -0.00000 0.00000 -0.00000 -0.00000 -0.84152 D21 -2.99563 0.00000 0.00000 -0.00000 -0.00000 -2.99563 D22 1.21466 0.00000 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0.00000 -2.58361 D41 2.44270 -0.00000 0.00000 -0.00000 -0.00000 2.44269 D42 -0.10826 -0.00000 0.00000 -0.00000 -0.00000 -0.10826 D43 0.08116 -0.00000 0.00000 0.00000 0.00000 0.08116 D44 2.67814 -0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 -0.00000 0.00000 -0.00000 -0.00000 -2.39967 D46 0.19731 -0.00000 0.00000 -0.00000 -0.00000 0.19731 D47 -2.87510 0.00000 0.00000 0.00001 0.00001 -2.87510 D48 0.28283 0.00000 0.00000 0.00001 0.00001 0.28284 D49 -0.25399 0.00000 0.00000 0.00000 0.00000 -0.25399 D50 2.90395 0.00000 0.00000 0.00000 0.00000 2.90395 D51 2.30981 0.00000 0.00000 0.00001 0.00001 2.30981 D52 -0.81544 0.00000 0.00000 0.00001 0.00001 -0.81543 D53 0.02047 -0.00000 0.00000 -0.00001 -0.00001 0.02045 D54 3.06500 -0.00000 0.00000 -0.00001 -0.00001 3.06499 D55 -2.55091 -0.00000 0.00000 -0.00001 -0.00001 -2.55091 D56 0.49362 -0.00000 0.00000 -0.00001 -0.00001 0.49362 D57 1.17486 -0.00000 0.00000 -0.00001 -0.00001 1.17485 D58 -2.06379 -0.00000 0.00000 -0.00001 -0.00001 -2.06380 D59 -0.23622 -0.00000 0.00000 -0.00000 -0.00000 -0.23623 D60 -2.57341 -0.00000 0.00000 -0.00000 -0.00000 -2.57342 D61 2.28089 -0.00000 0.00000 0.00000 0.00000 2.28089 D62 -0.05630 0.00000 0.00000 0.00000 0.00000 -0.05630 D63 3.12890 -0.00000 0.00000 -0.00000 -0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91797 0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 -0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 -0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 -0.00000 0.00000 0.00000 0.00000 2.79425 D74 -0.24736 0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05144 -0.00000 0.00000 -0.00000 -0.00000 -0.05144 D76 3.07329 0.00000 0.00000 0.00000 0.00000 3.07329 D77 1.28509 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0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.913338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727206 5.241091 7.313614 2 9 0 -1.081354 8.017126 3.886875 3 9 0 3.942449 9.708330 4.066157 4 8 0 3.113872 5.632730 4.849611 5 1 0 3.282133 5.418397 3.910322 6 7 0 5.206242 7.486952 0.927404 7 7 0 4.349419 6.049175 2.434149 8 7 0 4.957289 7.084208 3.061993 9 7 0 2.067184 7.504672 8.473891 10 7 0 -0.540566 9.411104 15.373829 11 6 0 4.522822 6.339691 1.157287 12 6 0 5.457083 7.928645 2.149189 13 6 0 4.960866 7.154025 4.513251 14 6 0 3.562654 6.916480 5.054001 15 6 0 2.450273 8.030523 4.955648 16 6 0 1.092426 7.559611 4.617333 17 6 0 0.153115 8.435545 4.211280 18 6 0 0.395680 9.854124 4.353552 19 6 0 1.685390 10.264649 4.333154 20 6 0 2.693467 9.394604 4.472765 21 6 0 3.119542 7.537867 6.307041 22 6 0 2.338259 6.871696 7.369264 23 6 0 1.066917 5.465432 8.879550 24 6 0 1.346003 6.720203 9.346121 25 6 0 0.942466 7.281831 10.650004 26 6 0 0.409295 6.470510 11.659564 27 6 0 0.024131 7.012985 12.874864 28 6 0 0.174535 8.386490 13.099253 29 6 0 0.712721 9.206913 12.101784 30 6 0 1.092276 8.653149 10.889205 31 6 0 -0.220854 8.953115 14.357203 32 1 0 4.143345 5.700722 0.373299 33 1 0 5.982891 8.833429 2.414371 34 1 0 0.856112 6.508068 4.713484 35 1 0 -0.443189 10.491867 4.627488 36 1 0 3.765442 8.310123 6.711939 37 1 0 0.508855 4.673441 9.356968 38 1 0 0.301151 5.402508 11.506940 39 1 0 -0.386388 6.377577 13.651146 40 1 0 0.829864 10.270145 12.277768 41 1 0 1.509421 9.282300 10.112214 42 1 0 5.360753 8.120043 4.807271 43 1 0 5.603799 6.363899 4.908952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228472 0.000000 3 F 5.950589 5.303858 0.000000 4 O 2.854388 4.920581 4.232122 0.000000 5 H 3.745882 5.078776 4.343251 0.978016 0.000000 6 N 7.611258 6.969463 4.047649 4.816623 4.108395 7 N 5.598051 5.956219 4.027219 2.744897 1.927710 8 N 5.648610 6.165709 2.987350 2.949670 2.510126 9 N 2.566248 5.587183 5.272651 4.211309 5.162830 10 N 9.354083 11.583856 12.167548 11.763936 12.726616 11 C 6.850018 6.455326 4.488439 4.014747 3.157102 12 C 6.914204 6.765984 3.022608 4.249017 3.759433 13 C 4.685927 6.135610 2.785954 2.416374 2.488789 14 C 3.358816 4.913289 2.985717 1.375207 1.905505 15 C 3.723408 3.689830 2.415123 2.490185 2.933923 16 C 3.612258 2.338420 3.611568 2.802332 3.143164 17 C 4.723005 1.343215 4.000012 4.126659 4.357122 18 C 5.640479 2.402910 3.561379 5.045276 5.310720 19 C 5.841321 3.592408 2.339892 4.874624 5.120013 20 C 5.124037 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871798 3.226399 2.398683 3.203569 22 C 1.742228 5.013261 4.640090 2.912947 3.868754 23 C 1.714196 6.004416 7.031332 4.523098 5.440830 24 C 2.542474 6.113709 6.599126 4.952429 5.915337 25 C 3.988977 7.097635 7.631177 6.409298 7.373585 26 C 4.704854 8.064040 8.979226 7.375098 8.331321 27 C 6.080097 9.111220 10.010566 8.709551 9.670590 28 C 6.765940 9.304922 9.876298 9.180385 10.144121 29 C 6.299484 8.492292 8.674899 8.434116 9.383751 30 C 4.982984 7.359471 7.469330 7.048863 7.997744 31 C 8.196720 10.547241 11.126953 10.608471 11.571624 32 H 7.363217 6.708832 5.453300 4.593671 3.651290 33 H 7.417434 7.262106 2.767174 4.940257 4.603739 34 H 3.020714 2.591199 4.492905 2.425330 2.778135 35 H 6.284627 2.660847 4.490306 6.026046 6.335018 36 H 3.733011 5.617674 2.997746 3.325844 4.055210 37 H 2.445793 6.605370 8.070463 5.293639 6.157271 38 H 4.432119 8.173918 9.336189 7.230797 8.160583 39 H 6.776666 9.925325 11.031988 9.501243 10.452834 40 H 7.123162 8.895837 8.799681 9.049851 9.978338 41 H 4.920464 6.860585 6.531152 6.602167 7.519024 42 H 5.269989 6.508338 2.254660 3.352163 3.524780 43 H 4.697986 6.961973 3.828264 2.595740 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173339 6.618576 6.149645 0.000000 10 N 15.666121 14.235513 13.682915 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805129 15.400699 12 C 1.323167 2.200120 1.340179 7.188395 14.596595 13 C 3.609618 2.432535 1.452941 4.917624 12.381935 14 C 4.478350 2.869641 2.437465 3.778631 11.382373 15 C 4.910965 3.726989 3.281245 3.577893 10.926556 16 C 5.526693 4.201870 4.193120 3.978217 11.036163 17 C 6.100635 5.144115 5.121235 4.764456 11.226550 18 C 6.362664 5.813243 5.490795 5.029020 11.068845 19 C 5.631263 5.336056 4.736705 4.990886 11.295129 20 C 4.745814 4.253237 3.528894 4.469125 11.370683 21 C 5.770390 4.327597 3.756788 2.409107 9.955503 22 C 7.078235 5.392278 5.045499 1.301669 8.877460 23 C 9.190058 7.256636 7.183272 2.307292 7.767110 24 C 9.293231 7.566118 7.257007 1.377055 6.865374 25 C 10.618419 8.979257 8.586954 2.459699 5.389592 26 C 11.799284 10.040437 9.745722 3.737191 4.831676 27 C 13.031527 11.342203 10.983331 4.876923 3.509229 28 C 13.201558 11.689189 11.194519 5.074809 2.595169 29 C 12.166214 10.800928 10.209802 4.230106 3.509801 30 C 10.840766 9.427493 8.869338 2.846609 4.832445 31 C 14.558932 13.095018 12.565339 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554781 16.146884 33 H 2.151106 3.228110 2.128626 7.335949 14.520219 34 H 5.849465 4.196325 4.458589 4.074381 11.136484 35 H 7.391631 6.893283 6.574806 5.479062 10.800989 36 H 6.017837 4.873643 4.030567 2.576297 9.735615 37 H 10.051808 8.035422 8.076328 3.350236 7.729770 38 H 11.846156 9.956013 9.789018 4.091131 5.632953 39 H 13.942805 12.180178 11.882103 5.839035 3.491946 40 H 12.479166 11.273894 10.588500 4.862949 3.493083 41 H 10.062330 8.801782 8.150155 2.480960 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171465 43 H 4.155962 2.792341 2.085205 5.149544 12.512087 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054502 3.612655 1.517839 0.000000 15 C 4.645634 4.114303 2.695745 1.577389 0.000000 16 C 5.022722 5.027738 3.891036 2.589656 1.476470 17 C 5.728334 5.713251 4.984771 3.826576 2.448481 18 C 6.292905 5.846750 5.306313 4.376083 2.812364 19 C 5.791584 4.944925 4.520747 3.905633 2.442102 20 C 4.865329 3.896872 3.187935 2.689687 1.467322 21 C 5.470355 4.785869 2.599133 1.467167 1.586473 22 C 6.606360 6.171984 3.887748 2.619463 2.679733 23 C 8.505349 8.404685 6.089233 4.792605 4.887779 24 C 8.791699 8.375986 6.050791 4.834704 4.713026 25 C 10.189125 9.646969 7.336459 6.189840 5.937990 26 C 11.279896 10.865245 8.500223 7.333214 7.179257 27 C 12.569533 12.058006 9.711221 8.584658 8.344791 28 C 12.872744 12.166299 9.906935 8.852477 8.463096 29 C 11.938168 11.099418 8.935710 7.939738 7.447835 30 C 10.575016 9.796138 7.606981 6.570266 6.118736 31 C 14.267804 13.502745 11.269000 10.247555 9.817095 32 H 1.080241 3.137408 4.463141 4.870754 5.412244 33 H 3.151316 1.079551 2.875801 4.062006 4.425171 34 H 5.110739 5.455509 4.160092 2.758282 2.217626 35 H 7.344667 6.893858 6.352798 5.386286 3.812876 36 H 5.942254 4.881174 2.756779 2.175344 2.211878 37 H 9.280253 9.329169 7.031024 5.733449 5.866066 38 H 11.216779 10.978730 8.584431 7.387147 7.378660 39 H 13.423796 12.994113 10.615890 9.476088 9.294653 40 H 12.359268 11.379011 9.330761 8.420096 7.826562 41 H 9.895972 8.990339 6.913061 5.949654 5.389093 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904367 3.175885 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741354 4.074383 3.659012 2.644538 22 C 3.098136 4.146485 4.665083 4.599601 3.857582 23 C 4.748971 5.607972 6.340019 6.639632 6.124035 24 C 4.809401 5.543643 5.970789 6.148831 5.719937 25 C 6.040925 6.588726 6.823561 7.025080 6.759298 26 C 7.158619 7.707395 8.051512 8.348665 8.088130 27 C 8.344271 8.780547 8.990154 9.289452 9.131962 28 C 8.571418 8.888134 8.870746 9.091461 9.043097 29 C 7.672991 7.947844 7.781677 7.900412 7.884194 30 C 6.366491 6.747152 6.681493 6.777207 6.654643 31 C 9.926310 10.165997 10.063050 10.287636 10.314567 32 H 5.547558 6.175053 6.865723 6.523145 5.705482 33 H 5.512922 6.113385 6.001597 4.919210 3.920742 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477881 4.395217 4.393316 3.715563 2.709083 37 H 5.579845 6.384206 7.203226 7.608190 7.135639 38 H 7.262637 7.902398 8.425959 8.776090 8.434431 39 H 9.230052 9.676641 9.957071 10.306628 10.140544 40 H 8.130079 8.300119 7.946998 7.990547 8.072029 41 H 5.773670 6.113721 5.893182 5.864599 5.763503 42 H 4.309151 5.251118 5.278717 4.281637 2.975032 43 H 4.676243 5.872683 6.294016 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508344 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768408 2.486316 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295440 7.319360 9.048540 9.453888 10.879164 33 H 5.003012 6.456214 8.792540 8.603233 9.779520 34 H 2.953477 3.063030 4.299725 4.663295 5.987357 35 H 4.923421 5.325356 6.754665 6.300171 6.963840 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840319 2.737432 2.738097 2.162748 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758853 4.154232 6.485942 6.219239 7.373019 43 H 3.082918 4.120041 6.095588 6.159890 7.451866 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425928 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912829 13.227966 13.598334 12.712982 11.340640 33 H 11.050881 12.175498 12.169776 11.034498 9.786390 34 H 6.960538 8.219200 8.620564 7.867102 6.541917 35 H 8.145436 8.963270 8.751285 7.671527 6.704300 36 H 6.255149 7.325409 7.327907 6.258895 4.971221 37 H 2.922553 4.252530 5.282347 5.303578 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736076 9.783906 8.717535 7.449431 43 H 8.518509 9.747295 10.032388 9.151076 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458530 4.166984 0.000000 34 H 10.006969 5.504082 6.080879 0.000000 35 H 9.853149 7.879689 6.995914 4.191209 0.000000 36 H 8.646043 6.865139 4.864157 3.963007 5.178563 37 H 6.621966 9.745314 9.770887 5.004836 7.558337 38 H 4.582936 11.781738 11.257363 6.905164 8.589673 39 H 2.675689 14.045563 13.147777 9.024557 9.917510 40 H 2.676308 13.174792 11.220715 8.448213 7.758647 41 H 4.595884 10.705687 8.914607 6.104872 5.946256 42 H 11.092770 5.195700 2.573314 4.785296 6.272449 43 H 11.397371 4.810912 3.530613 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591477 2.279706 0.000000 39 H 8.314146 4.705901 2.453791 0.000000 40 H 6.590732 6.321171 4.956572 4.303199 0.000000 41 H 4.194834 4.776307 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824406 10.690180 8.997790 43 H 3.227709 6.971438 8.519143 10.597570 9.609821 41 42 43 41 H 0.000000 42 H 6.657779 0.000000 43 H 7.235671 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800433664 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458951665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000011 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001360 -0.000000321 -0.000000109 2 9 -0.000000266 -0.000001664 0.000000034 3 9 -0.000001247 0.000001172 0.000000121 4 8 0.000001088 0.000000571 -0.000000064 5 1 0.000001180 0.000000824 -0.000000108 6 7 -0.000000040 0.000002102 -0.000000106 7 7 0.000000843 0.000001556 -0.000000096 8 7 0.000000272 0.000001756 -0.000000106 9 7 0.000000113 -0.000000179 0.000000035 10 7 -0.000000997 -0.000001962 0.000000020 11 6 0.000000772 0.000001529 -0.000000021 12 6 -0.000000186 0.000001985 0.000000081 13 6 0.000000244 0.000001707 -0.000000083 14 6 0.000000303 0.000000913 -0.000000027 15 6 -0.000000266 0.000000247 -0.000000048 16 6 -0.000000011 -0.000000437 -0.000000006 17 6 -0.000000470 -0.000001068 0.000000072 18 6 -0.000001326 -0.000000835 0.000000128 19 6 -0.000001400 -0.000000137 0.000000165 20 6 -0.000001019 0.000000437 0.000000063 21 6 0.000000031 0.000000552 0.000000087 22 6 0.000000278 0.000000131 -0.000000060 23 6 0.000001189 -0.000000686 -0.000000135 24 6 0.000000512 -0.000000554 -0.000000041 25 6 0.000000202 -0.000000861 0.000000004 26 6 0.000000697 -0.000001230 -0.000000101 27 6 0.000000347 -0.000001644 -0.000000034 28 6 -0.000000401 -0.000001468 -0.000000031 29 6 -0.000000817 -0.000000998 -0.000000016 30 6 -0.000000593 -0.000000872 0.000000016 31 6 -0.000000788 -0.000001625 0.000000395 32 1 0.000001037 0.000001444 -0.000000119 33 1 -0.000000702 0.000002369 0.000000046 34 1 0.000000605 -0.000000607 -0.000000064 35 1 -0.000001647 -0.000001330 0.000000181 36 1 -0.000000391 0.000000895 0.000000022 37 1 0.000001637 -0.000001051 -0.000000152 38 1 0.000001238 -0.000001267 -0.000000102 39 1 0.000000692 -0.000001776 -0.000000033 40 1 -0.000001498 -0.000001010 0.000000155 41 1 -0.000000949 -0.000000537 0.000000096 42 1 -0.000000306 0.000001892 0.000000018 43 1 0.000000681 0.000002036 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002369 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000038 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 124 218 DE= -2.09D-11 DEPred=-9.91D-12 R= 2.11D+00 Trust test= 2.11D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00529 0.00720 0.00888 0.01155 0.01313 Eigenvalues --- 0.01423 0.01636 0.01657 0.01777 0.01832 Eigenvalues --- 0.01912 0.01961 0.02071 0.02089 0.02108 Eigenvalues --- 0.02140 0.02159 0.02168 0.02203 0.02213 Eigenvalues --- 0.02243 0.02258 0.02319 0.02414 0.02469 Eigenvalues --- 0.02533 0.02606 0.02673 0.02754 0.03044 Eigenvalues --- 0.03574 0.05048 0.05298 0.05494 0.05816 Eigenvalues --- 0.06052 0.06437 0.06855 0.07379 0.08032 Eigenvalues --- 0.08353 0.09125 0.09244 0.10405 0.12817 Eigenvalues --- 0.13381 0.14985 0.15768 0.15875 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16058 0.16103 Eigenvalues --- 0.16808 0.17919 0.18434 0.20279 0.21426 Eigenvalues --- 0.21980 0.22559 0.22877 0.23186 0.23910 Eigenvalues --- 0.24278 0.24409 0.24612 0.25008 0.25023 Eigenvalues --- 0.25767 0.25931 0.26109 0.27352 0.28467 Eigenvalues --- 0.29321 0.30093 0.30951 0.31326 0.32468 Eigenvalues --- 0.33135 0.33470 0.34427 0.34849 0.35031 Eigenvalues --- 0.35090 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35488 0.35553 0.35704 0.35796 0.35985 Eigenvalues --- 0.36038 0.36154 0.36761 0.40836 0.41876 Eigenvalues --- 0.42591 0.42902 0.43515 0.45871 0.46642 Eigenvalues --- 0.46808 0.47875 0.48483 0.48696 0.49985 Eigenvalues --- 0.50692 0.51396 0.52082 0.52580 0.54255 Eigenvalues --- 0.54919 0.56964 0.58170 0.58760 0.61371 Eigenvalues --- 0.64837 0.67837 1.28620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.35641903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.29077852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 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2.10259 A63 2.07306 -0.00000 0.00000 0.00000 0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 -0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12303 -0.00000 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-2.58362 D41 2.44269 0.00000 0.00000 0.00000 0.00000 2.44269 D42 -0.10826 -0.00000 0.00000 -0.00000 -0.00000 -0.10826 D43 0.08116 0.00000 0.00000 -0.00000 -0.00000 0.08116 D44 2.67814 0.00000 0.00000 -0.00000 -0.00000 2.67814 D45 -2.39967 0.00000 0.00000 0.00000 0.00000 -2.39967 D46 0.19731 0.00000 0.00000 0.00000 0.00000 0.19731 D47 -2.87510 -0.00000 0.00000 -0.00000 -0.00000 -2.87510 D48 0.28284 -0.00000 0.00000 -0.00000 -0.00000 0.28284 D49 -0.25399 -0.00000 0.00000 -0.00000 -0.00000 -0.25399 D50 2.90395 0.00000 0.00000 -0.00000 -0.00000 2.90395 D51 2.30981 -0.00000 0.00000 -0.00000 -0.00000 2.30981 D52 -0.81543 -0.00000 0.00000 -0.00000 -0.00000 -0.81544 D53 0.02045 0.00000 0.00000 0.00000 0.00000 0.02046 D54 3.06499 0.00000 0.00000 0.00000 0.00000 3.06499 D55 -2.55091 -0.00000 0.00000 0.00000 0.00000 -2.55091 D56 0.49362 0.00000 0.00000 0.00000 0.00000 0.49362 D57 1.17485 0.00000 0.00000 0.00000 0.00000 1.17485 D58 -2.06380 0.00000 0.00000 0.00000 0.00000 -2.06380 D59 -0.23623 0.00000 0.00000 0.00000 0.00000 -0.23623 D60 -2.57342 -0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 -0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 -0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 0.00000 0.00000 -0.00000 -0.00000 2.79425 D74 -0.24736 -0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 0.00000 0.00000 -0.05144 D76 3.07329 -0.00000 0.00000 -0.00000 -0.00000 3.07329 D77 1.28509 0.00000 0.00000 0.00000 0.00000 1.28509 D78 -1.87336 -0.00000 0.00000 -0.00000 -0.00000 -1.87336 D79 -2.66927 0.00000 0.00000 0.00000 0.00000 -2.66927 D80 0.45546 0.00000 0.00000 -0.00000 -0.00000 0.45546 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95251 0.00000 0.00000 0.00000 0.00000 -2.95251 D86 0.18969 0.00000 0.00000 0.00000 0.00000 0.18969 D87 0.19963 0.00000 0.00000 0.00000 0.00000 0.19964 D88 -2.94135 0.00000 0.00000 0.00000 0.00000 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00639 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.479553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727206 5.241091 7.313613 2 9 0 -1.081356 8.017130 3.886881 3 9 0 3.942448 9.708332 4.066155 4 8 0 3.113870 5.632731 4.849610 5 1 0 3.282131 5.418397 3.910320 6 7 0 5.206245 7.486949 0.927403 7 7 0 4.349421 6.049173 2.434148 8 7 0 4.957289 7.084207 3.061992 9 7 0 2.067185 7.504672 8.473891 10 7 0 -0.540572 9.411106 15.373826 11 6 0 4.522826 6.339688 1.157286 12 6 0 5.457085 7.928643 2.149188 13 6 0 4.960865 7.154025 4.513249 14 6 0 3.562652 6.916481 5.054000 15 6 0 2.450273 8.030524 4.955647 16 6 0 1.092425 7.559612 4.617334 17 6 0 0.153114 8.435548 4.211284 18 6 0 0.395679 9.854127 4.353559 19 6 0 1.685390 10.264651 4.333158 20 6 0 2.693466 9.394605 4.472766 21 6 0 3.119542 7.537867 6.307041 22 6 0 2.338259 6.871696 7.369263 23 6 0 1.066918 5.465432 8.879550 24 6 0 1.346004 6.720202 9.346121 25 6 0 0.942467 7.281830 10.650005 26 6 0 0.409299 6.470509 11.659565 27 6 0 0.024133 7.012984 12.874864 28 6 0 0.174534 8.386490 13.099252 29 6 0 0.712719 9.206913 12.101783 30 6 0 1.092275 8.653149 10.889204 31 6 0 -0.220857 8.953116 14.357202 32 1 0 4.143351 5.700718 0.373298 33 1 0 5.982893 8.833427 2.414370 34 1 0 0.856111 6.508069 4.713483 35 1 0 -0.443189 10.491870 4.627498 36 1 0 3.765442 8.310122 6.711938 37 1 0 0.508855 4.673441 9.356968 38 1 0 0.301156 5.402507 11.506942 39 1 0 -0.386385 6.377577 13.651147 40 1 0 0.829859 10.270146 12.277765 41 1 0 1.509418 9.282300 10.112212 42 1 0 5.360752 8.120043 4.807269 43 1 0 5.603798 6.363900 4.908952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228471 0.000000 3 F 5.950590 5.303858 0.000000 4 O 2.854388 4.920582 4.232123 0.000000 5 H 3.745882 5.078777 4.343252 0.978016 0.000000 6 N 7.611260 6.969471 4.047653 4.816624 4.108396 7 N 5.598052 5.956225 4.027222 2.744898 1.927711 8 N 5.648610 6.165713 2.987353 2.949670 2.510127 9 N 2.566248 5.587181 5.272652 4.211309 5.162830 10 N 9.354083 11.583848 12.167548 11.763936 12.726616 11 C 6.850020 6.455336 4.488443 4.014748 3.157103 12 C 6.914204 6.765989 3.022612 4.249017 3.759434 13 C 4.685926 6.135611 2.785955 2.416375 2.488790 14 C 3.358816 4.913289 2.985718 1.375207 1.905505 15 C 3.723408 3.689830 2.415123 2.490184 2.933923 16 C 3.612259 2.338420 3.611568 2.802332 3.143165 17 C 4.723004 1.343215 4.000012 4.126660 4.357123 18 C 5.640478 2.402910 3.561379 5.045276 5.310721 19 C 5.841320 3.592408 2.339891 4.874624 5.120014 20 C 5.124037 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871798 3.226400 2.398683 3.203569 22 C 1.742228 5.013259 4.640090 2.912947 3.868754 23 C 1.714196 6.004414 7.031333 4.523098 5.440829 24 C 2.542474 6.113706 6.599127 4.952429 5.915337 25 C 3.988977 7.097631 7.631177 6.409297 7.373585 26 C 4.704854 8.064038 8.979226 7.375098 8.331321 27 C 6.080097 9.111216 10.010566 8.709551 9.670590 28 C 6.765940 9.304916 9.876298 9.180385 10.144121 29 C 6.299484 8.492285 8.674899 8.434116 9.383751 30 C 4.982984 7.359465 7.469330 7.048863 7.997744 31 C 8.196720 10.547234 11.126954 10.608471 11.571625 32 H 7.363219 6.708844 5.453304 4.593672 3.651292 33 H 7.417435 7.262110 2.767177 4.940258 4.603739 34 H 3.020715 2.591199 4.492904 2.425330 2.778134 35 H 6.284625 2.660847 4.490306 6.026046 6.335019 36 H 3.733011 5.617673 2.997747 3.325844 4.055209 37 H 2.445793 6.605368 8.070463 5.293639 6.157271 38 H 4.432119 8.173917 9.336189 7.230797 8.160583 39 H 6.776666 9.925322 11.031989 9.501243 10.452834 40 H 7.123161 8.895828 8.799681 9.049851 9.978338 41 H 4.920464 6.860577 6.531152 6.602167 7.519024 42 H 5.269989 6.508338 2.254661 3.352163 3.524780 43 H 4.697985 6.961974 3.828265 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173341 6.618578 6.149646 0.000000 10 N 15.666124 14.235515 13.682916 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400702 12 C 1.323167 2.200120 1.340179 7.188396 14.596597 13 C 3.609618 2.432535 1.452941 4.917623 12.381936 14 C 4.478351 2.869643 2.437466 3.778631 11.382373 15 C 4.910968 3.726992 3.281246 3.577893 10.926556 16 C 5.526698 4.201874 4.193122 3.978217 11.036160 17 C 6.100643 5.144121 5.121239 4.764454 11.226543 18 C 6.362674 5.813250 5.490800 5.029017 11.068836 19 C 5.631272 5.336061 4.736709 4.990884 11.295123 20 C 4.745820 4.253241 3.528897 4.469125 11.370681 21 C 5.770392 4.327598 3.756789 2.409107 9.955504 22 C 7.078237 5.392279 5.045499 1.301669 8.877460 23 C 9.190060 7.256637 7.183272 2.307292 7.767110 24 C 9.293233 7.566119 7.257008 1.377055 6.865374 25 C 10.618421 8.979258 8.586954 2.459699 5.389593 26 C 11.799286 10.040438 9.745722 3.737191 4.831676 27 C 13.031529 11.342204 10.983331 4.876923 3.509229 28 C 13.201560 11.689190 11.194520 5.074810 2.595169 29 C 12.166216 10.800929 10.209803 4.230106 3.509801 30 C 10.840768 9.427495 8.869339 2.846610 4.832445 31 C 14.558935 13.095019 12.565341 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146887 33 H 2.151106 3.228110 2.128626 7.335950 14.520221 34 H 5.849468 4.196328 4.458590 4.074382 11.136483 35 H 7.391641 6.893290 6.574810 5.479057 10.800977 36 H 6.017838 4.873644 4.030568 2.576297 9.735616 37 H 10.051809 8.035422 8.076328 3.350236 7.729770 38 H 11.846157 9.956013 9.789017 4.091131 5.632954 39 H 13.942807 12.180179 11.882103 5.839035 3.491947 40 H 12.479169 11.273895 10.588501 4.862950 3.493082 41 H 10.062333 8.801784 8.150156 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966929 12.171466 43 H 4.155962 2.792341 2.085205 5.149542 12.512088 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612655 1.517840 0.000000 15 C 4.645638 4.114306 2.695745 1.577388 0.000000 16 C 5.022728 5.027741 3.891036 2.589656 1.476470 17 C 5.728343 5.713256 4.984772 3.826577 2.448481 18 C 6.292915 5.846756 5.306314 4.376083 2.812364 19 C 5.791592 4.944931 4.520748 3.905633 2.442102 20 C 4.865335 3.896876 3.187935 2.689687 1.467322 21 C 5.470358 4.785870 2.599133 1.467167 1.586473 22 C 6.606362 6.171985 3.887748 2.619463 2.679733 23 C 8.505350 8.404686 6.089232 4.792605 4.887779 24 C 8.791701 8.375987 6.050791 4.834704 4.713026 25 C 10.189127 9.646970 7.336458 6.189840 5.937990 26 C 11.279897 10.865246 8.500222 7.333214 7.179258 27 C 12.569535 12.058007 9.711221 8.584658 8.344791 28 C 12.872746 12.166300 9.906935 8.852477 8.463096 29 C 11.938170 11.099420 8.935711 7.939738 7.447834 30 C 10.575018 9.796140 7.606981 6.570266 6.118735 31 C 14.267807 13.502747 11.269000 10.247556 9.817095 32 H 1.080241 3.137408 4.463141 4.870755 5.412248 33 H 3.151316 1.079551 2.875801 4.062006 4.425172 34 H 5.110743 5.455511 4.160092 2.758282 2.217626 35 H 7.344678 6.893865 6.352799 5.386286 3.812876 36 H 5.942256 4.881175 2.756778 2.175344 2.211878 37 H 9.280255 9.329170 7.031024 5.733449 5.866066 38 H 11.216781 10.978730 8.584430 7.387146 7.378661 39 H 13.423798 12.994114 10.615890 9.476088 9.294653 40 H 12.359270 11.379013 9.330762 8.420096 7.826561 41 H 9.895974 8.990340 6.913062 5.949655 5.389093 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904367 3.175885 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741353 4.074381 3.659010 2.644538 22 C 3.098136 4.146483 4.665081 4.599599 3.857581 23 C 4.748971 5.607971 6.340016 6.639630 6.124035 24 C 4.809401 5.543641 5.970786 6.148829 5.719937 25 C 6.040924 6.588723 6.823556 7.025077 6.759297 26 C 7.158619 7.707393 8.051508 8.348662 8.088130 27 C 8.344271 8.780544 8.990149 9.289448 9.131961 28 C 8.571417 8.888130 8.870739 9.091456 9.043096 29 C 7.672988 7.947839 7.781669 7.900407 7.884192 30 C 6.366489 6.747147 6.681486 6.777202 6.654641 31 C 9.926308 10.165992 10.063042 10.287631 10.314566 32 H 5.547565 6.175064 6.865735 6.523155 5.705489 33 H 5.512924 6.113389 6.001603 4.919215 3.920745 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395216 4.393314 3.715561 2.709083 37 H 5.579845 6.384204 7.203223 7.608188 7.135639 38 H 7.262638 7.902397 8.425957 8.776088 8.434431 39 H 9.230052 9.676638 9.957066 10.306625 10.140543 40 H 8.130076 8.300112 7.946989 7.990541 8.072027 41 H 5.773667 6.113715 5.893174 5.864593 5.763501 42 H 4.309150 5.251118 5.278716 4.281636 2.975032 43 H 4.676244 5.872684 6.294016 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486316 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295443 7.319363 9.048542 9.453891 10.879167 33 H 5.003013 6.456215 8.792540 8.603234 9.779521 34 H 2.953478 3.063030 4.299726 4.663296 5.987358 35 H 4.923418 5.325353 6.754661 6.300166 6.963834 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373018 43 H 3.082917 4.120040 6.095586 6.159889 7.451865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227968 13.598337 12.712985 11.340643 33 H 11.050881 12.175499 12.169778 11.034500 9.786392 34 H 6.960539 8.219201 8.620564 7.867102 6.541916 35 H 8.145431 8.963263 8.751276 7.671517 6.704290 36 H 6.255149 7.325409 7.327907 6.258896 4.971221 37 H 2.922554 4.252530 5.282347 5.303578 4.304207 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736076 9.783906 8.717535 7.449432 43 H 8.518507 9.747293 10.032387 9.151076 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458532 4.166984 0.000000 34 H 10.006969 5.504087 6.080880 0.000000 35 H 9.853138 7.879701 6.995919 4.191209 0.000000 36 H 8.646044 6.865141 4.864158 3.963008 5.178561 37 H 6.621966 9.745316 9.770888 5.004838 7.558332 38 H 4.582937 11.781740 11.257362 6.905166 8.589669 39 H 2.675690 14.045565 13.147778 9.024559 9.917504 40 H 2.676309 13.174795 11.220717 8.448211 7.758634 41 H 4.595884 10.705689 8.914609 6.104871 5.946245 42 H 11.092772 5.195700 2.573314 4.785295 6.272448 43 H 11.397371 4.810912 3.530612 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591476 2.279707 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590734 6.321171 4.956572 4.303199 0.000000 41 H 4.194835 4.776306 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824405 10.690180 8.997791 43 H 3.227707 6.971437 8.519140 10.597568 9.609821 41 42 43 41 H 0.000000 42 H 6.657780 0.000000 43 H 7.235670 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798391326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456909390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3448 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2423 2007. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 2 cycles NFock= 2 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 0.000001310 -0.000000261 -0.000000125 2 9 -0.000000242 -0.000001653 0.000000038 3 9 -0.000001198 0.000001131 0.000000100 4 8 0.000001102 0.000000658 -0.000000135 5 1 0.000001208 0.000000781 -0.000000091 6 7 0.000000054 0.000002025 -0.000000029 7 7 0.000000889 0.000001460 -0.000000059 8 7 0.000000264 0.000001764 -0.000000054 9 7 0.000000003 -0.000000134 -0.000000022 10 7 -0.000000923 -0.000001984 0.000000114 11 6 0.000000612 0.000001618 -0.000000088 12 6 -0.000000219 0.000002088 0.000000057 13 6 0.000000247 0.000001698 -0.000000067 14 6 0.000000357 0.000000821 -0.000000046 15 6 -0.000000264 0.000000321 0.000000025 16 6 0.000000019 -0.000000488 0.000000026 17 6 -0.000000488 -0.000000984 0.000000041 18 6 -0.000001282 -0.000000859 0.000000115 19 6 -0.000001533 -0.000000120 0.000000120 20 6 -0.000000999 0.000000379 0.000000118 21 6 0.000000038 0.000000584 -0.000000043 22 6 0.000000466 0.000000061 -0.000000007 23 6 0.000001184 -0.000000719 -0.000000088 24 6 0.000000502 -0.000000577 -0.000000030 25 6 0.000000165 -0.000000885 -0.000000006 26 6 0.000000632 -0.000001201 -0.000000075 27 6 0.000000335 -0.000001589 -0.000000047 28 6 -0.000000402 -0.000001450 0.000000029 29 6 -0.000000854 -0.000001043 0.000000029 30 6 -0.000000572 -0.000000831 0.000000065 31 6 -0.000000814 -0.000001665 0.000000125 32 1 0.000001019 0.000001457 -0.000000107 33 1 -0.000000719 0.000002367 0.000000041 34 1 0.000000595 -0.000000619 -0.000000043 35 1 -0.000001635 -0.000001342 0.000000145 36 1 -0.000000413 0.000000912 0.000000037 37 1 0.000001644 -0.000001052 -0.000000146 38 1 0.000001236 -0.000001273 -0.000000097 39 1 0.000000705 -0.000001772 -0.000000042 40 1 -0.000001463 -0.000001024 0.000000166 41 1 -0.000000928 -0.000000533 0.000000108 42 1 -0.000000307 0.000001898 0.000000019 43 1 0.000000667 0.000002032 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000024 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 124 219 DE= 6.09D-11 DEPred=-1.48D-12 R=-4.12D+01 Trust test=-4.12D+01 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00528 0.00720 0.00887 0.01156 0.01311 Eigenvalues --- 0.01404 0.01628 0.01657 0.01776 0.01832 Eigenvalues --- 0.01912 0.01961 0.02073 0.02089 0.02109 Eigenvalues --- 0.02140 0.02159 0.02168 0.02203 0.02213 Eigenvalues --- 0.02243 0.02257 0.02320 0.02401 0.02469 Eigenvalues --- 0.02533 0.02605 0.02663 0.02749 0.03044 Eigenvalues --- 0.03571 0.04986 0.05353 0.05489 0.05827 Eigenvalues --- 0.06091 0.06404 0.06845 0.07429 0.08127 Eigenvalues --- 0.08345 0.09130 0.09250 0.10409 0.12817 Eigenvalues --- 0.13379 0.14986 0.15768 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16058 0.16103 Eigenvalues --- 0.16816 0.17920 0.18437 0.20280 0.21446 Eigenvalues --- 0.21980 0.22560 0.22878 0.23185 0.23910 Eigenvalues --- 0.24278 0.24409 0.24612 0.25008 0.25022 Eigenvalues --- 0.25768 0.25929 0.26109 0.27348 0.28459 Eigenvalues --- 0.29315 0.30096 0.30959 0.31321 0.32468 Eigenvalues --- 0.33125 0.33467 0.34428 0.34849 0.35031 Eigenvalues --- 0.35089 0.35243 0.35321 0.35402 0.35426 Eigenvalues --- 0.35486 0.35553 0.35703 0.35796 0.35985 Eigenvalues --- 0.36038 0.36153 0.36763 0.40841 0.41865 Eigenvalues --- 0.42591 0.42896 0.43520 0.45871 0.46641 Eigenvalues --- 0.46818 0.47874 0.48488 0.48691 0.49985 Eigenvalues --- 0.50701 0.51393 0.52078 0.52580 0.54233 Eigenvalues --- 0.54918 0.56966 0.58150 0.58748 0.61370 Eigenvalues --- 0.64837 0.67819 1.28617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.15220320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.27626218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.23623 D60 -2.57341 -0.00000 0.00000 -0.00000 -0.00000 -2.57341 D61 2.28089 0.00000 0.00000 0.00000 0.00000 2.28089 D62 -0.05630 0.00000 0.00000 0.00000 0.00000 -0.05630 D63 3.12890 -0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 -0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 -0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 -0.00000 0.00000 0.00000 0.00000 2.79425 D74 -0.24736 0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05144 -0.00000 0.00000 -0.00000 -0.00000 -0.05144 D76 3.07329 -0.00000 0.00000 -0.00000 -0.00000 3.07329 D77 1.28509 -0.00000 0.00000 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-0.00701 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.507318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727205 5.241091 7.313613 2 9 0 -1.081354 8.017125 3.886875 3 9 0 3.942448 9.708330 4.066156 4 8 0 3.113872 5.632730 4.849612 5 1 0 3.282134 5.418397 3.910322 6 7 0 5.206243 7.486952 0.927405 7 7 0 4.349420 6.049175 2.434150 8 7 0 4.957289 7.084208 3.061993 9 7 0 2.067183 7.504673 8.473891 10 7 0 -0.540562 9.411103 15.373831 11 6 0 4.522823 6.339691 1.157288 12 6 0 5.457084 7.928645 2.149190 13 6 0 4.960866 7.154026 4.513251 14 6 0 3.562653 6.916480 5.054001 15 6 0 2.450273 8.030523 4.955647 16 6 0 1.092426 7.559610 4.617333 17 6 0 0.153115 8.435544 4.211279 18 6 0 0.395679 9.854123 4.353551 19 6 0 1.685390 10.264649 4.333152 20 6 0 2.693466 9.394603 4.472764 21 6 0 3.119542 7.537867 6.307041 22 6 0 2.338258 6.871697 7.369263 23 6 0 1.066916 5.465432 8.879549 24 6 0 1.346002 6.720203 9.346121 25 6 0 0.942465 7.281831 10.650004 26 6 0 0.409294 6.470510 11.659564 27 6 0 0.024131 7.012985 12.874864 28 6 0 0.174536 8.386490 13.099253 29 6 0 0.712723 9.206913 12.101785 30 6 0 1.092276 8.653149 10.889205 31 6 0 -0.220852 8.953115 14.357205 32 1 0 4.143346 5.700723 0.373299 33 1 0 5.982893 8.833429 2.414372 34 1 0 0.856112 6.508067 4.713484 35 1 0 -0.443190 10.491866 4.627487 36 1 0 3.765441 8.310123 6.711939 37 1 0 0.508854 4.673442 9.356968 38 1 0 0.301148 5.402508 11.506939 39 1 0 -0.386389 6.377577 13.651146 40 1 0 0.829866 10.270144 12.277769 41 1 0 1.509422 9.282300 10.112215 42 1 0 5.360753 8.120044 4.807271 43 1 0 5.603799 6.363900 4.908953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228470 0.000000 3 F 5.950589 5.303858 0.000000 4 O 2.854388 4.920582 4.232122 0.000000 5 H 3.745882 5.078776 4.343251 0.978016 0.000000 6 N 7.611258 6.969464 4.047648 4.816624 4.108395 7 N 5.598051 5.956219 4.027218 2.744897 1.927710 8 N 5.648610 6.165710 2.987350 2.949670 2.510127 9 N 2.566248 5.587183 5.272652 4.211309 5.162830 10 N 9.354083 11.583859 12.167549 11.763936 12.726616 11 C 6.850018 6.455326 4.488438 4.014747 3.157102 12 C 6.914204 6.765985 3.022608 4.249017 3.759434 13 C 4.685927 6.135610 2.785954 2.416374 2.488790 14 C 3.358816 4.913289 2.985718 1.375207 1.905504 15 C 3.723407 3.689830 2.415123 2.490185 2.933922 16 C 3.612257 2.338420 3.611568 2.802332 3.143164 17 C 4.723004 1.343215 4.000012 4.126659 4.357121 18 C 5.640478 2.402910 3.561379 5.045276 5.310719 19 C 5.841320 3.592408 2.339891 4.874624 5.120013 20 C 5.124036 4.060786 1.350449 3.804004 4.058705 21 C 2.868269 4.871798 3.226399 2.398683 3.203569 22 C 1.742228 5.013261 4.640090 2.912947 3.868754 23 C 1.714196 6.004415 7.031332 4.523098 5.440829 24 C 2.542474 6.113708 6.599126 4.952429 5.915337 25 C 3.988977 7.097635 7.631177 6.409297 7.373585 26 C 4.704853 8.064040 8.979226 7.375097 8.331320 27 C 6.080096 9.111220 10.010566 8.709550 9.670589 28 C 6.765940 9.304924 9.876299 9.180385 10.144121 29 C 6.299484 8.492294 8.674900 8.434116 9.383751 30 C 4.982984 7.359472 7.469331 7.048863 7.997744 31 C 8.196720 10.547244 11.126954 10.608471 11.571625 32 H 7.363216 6.708832 5.453299 4.593671 3.651291 33 H 7.417435 7.262107 2.767175 4.940258 4.603739 34 H 3.020713 2.591199 4.492905 2.425330 2.778134 35 H 6.284626 2.660847 4.490306 6.026046 6.335018 36 H 3.733011 5.617674 2.997746 3.325844 4.055209 37 H 2.445793 6.605368 8.070463 5.293639 6.157271 38 H 4.432118 8.173916 9.336189 7.230797 8.160583 39 H 6.776665 9.925325 11.031989 9.501243 10.452833 40 H 7.123162 8.895840 8.799682 9.049851 9.978338 41 H 4.920464 6.860587 6.531152 6.602167 7.519024 42 H 5.269989 6.508338 2.254661 3.352163 3.524780 43 H 4.697986 6.961973 3.828264 2.595740 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173339 6.618576 6.149646 0.000000 10 N 15.666122 14.235513 13.682915 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805129 15.400700 12 C 1.323167 2.200120 1.340179 7.188395 14.596595 13 C 3.609618 2.432534 1.452941 4.917624 12.381935 14 C 4.478350 2.869641 2.437465 3.778631 11.382373 15 C 4.910965 3.726989 3.281245 3.577893 10.926558 16 C 5.526693 4.201870 4.193120 3.978217 11.036165 17 C 6.100636 5.144115 5.121236 4.764456 11.226553 18 C 6.362665 5.813243 5.490796 5.029020 11.068848 19 C 5.631263 5.336055 4.736705 4.990886 11.295131 20 C 4.745814 4.253236 3.528894 4.469126 11.370685 21 C 5.770390 4.327597 3.756788 2.409107 9.955504 22 C 7.078235 5.392278 5.045499 1.301669 8.877460 23 C 9.190058 7.256636 7.183272 2.307292 7.767110 24 C 9.293231 7.566118 7.257007 1.377055 6.865374 25 C 10.618419 8.979256 8.586954 2.459699 5.389593 26 C 11.799284 10.040437 9.745722 3.737191 4.831676 27 C 13.031527 11.342203 10.983331 4.876923 3.509229 28 C 13.201558 11.689188 11.194519 5.074809 2.595169 29 C 12.166214 10.800928 10.209802 4.230106 3.509801 30 C 10.840766 9.427493 8.869338 2.846609 4.832445 31 C 14.558933 13.095018 12.565340 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554781 16.146884 33 H 2.151106 3.228110 2.128626 7.335949 14.520219 34 H 5.849466 4.196325 4.458589 4.074381 11.136486 35 H 7.391631 6.893282 6.574806 5.479062 10.800993 36 H 6.017836 4.873643 4.030567 2.576297 9.735615 37 H 10.051808 8.035421 8.076328 3.350236 7.729771 38 H 11.846155 9.956012 9.789018 4.091131 5.632953 39 H 13.942806 12.180178 11.882103 5.839035 3.491947 40 H 12.479167 11.273894 10.588500 4.862949 3.493083 41 H 10.062331 8.801782 8.150155 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966929 12.171464 43 H 4.155962 2.792341 2.085205 5.149543 12.512086 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054502 3.612655 1.517840 0.000000 15 C 4.645634 4.114304 2.695745 1.577389 0.000000 16 C 5.022722 5.027739 3.891036 2.589656 1.476470 17 C 5.728334 5.713252 4.984771 3.826576 2.448481 18 C 6.292905 5.846751 5.306313 4.376083 2.812364 19 C 5.791583 4.944925 4.520747 3.905633 2.442102 20 C 4.865328 3.896872 3.187935 2.689687 1.467322 21 C 5.470355 4.785869 2.599133 1.467167 1.586473 22 C 6.606360 6.171984 3.887748 2.619463 2.679733 23 C 8.505348 8.404685 6.089233 4.792605 4.887779 24 C 8.791699 8.375986 6.050791 4.834704 4.713026 25 C 10.189125 9.646969 7.336458 6.189840 5.937990 26 C 11.279895 10.865245 8.500223 7.333214 7.179257 27 C 12.569532 12.058006 9.711221 8.584658 8.344791 28 C 12.872744 12.166299 9.906935 8.852477 8.463097 29 C 11.938168 11.099418 8.935710 7.939738 7.447836 30 C 10.575016 9.796139 7.606980 6.570266 6.118736 31 C 14.267805 13.502745 11.268999 10.247555 9.817096 32 H 1.080241 3.137408 4.463141 4.870753 5.412243 33 H 3.151316 1.079551 2.875801 4.062006 4.425171 34 H 5.110739 5.455510 4.160091 2.758282 2.217626 35 H 7.344667 6.893859 6.352799 5.386286 3.812876 36 H 5.942254 4.881174 2.756779 2.175344 2.211878 37 H 9.280253 9.329169 7.031024 5.733449 5.866066 38 H 11.216779 10.978730 8.584431 7.387146 7.378660 39 H 13.423796 12.994113 10.615890 9.476088 9.294653 40 H 12.359268 11.379011 9.330761 8.420096 7.826563 41 H 9.895972 8.990339 6.913061 5.949655 5.389095 42 H 4.146584 2.666704 1.086070 2.177752 2.915634 43 H 3.904368 3.175885 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741354 4.074382 3.659011 2.644538 22 C 3.098136 4.146484 4.665083 4.599601 3.857582 23 C 4.748971 5.607971 6.340018 6.639632 6.124035 24 C 4.809401 5.543643 5.970789 6.148831 5.719937 25 C 6.040925 6.588726 6.823561 7.025080 6.759298 26 C 7.158619 7.707395 8.051512 8.348665 8.088130 27 C 8.344272 8.780547 8.990155 9.289453 9.131962 28 C 8.571419 8.888136 8.870747 9.091462 9.043098 29 C 7.672992 7.947846 7.781679 7.900414 7.884195 30 C 6.366492 6.747153 6.681494 6.777208 6.654644 31 C 9.926312 10.166000 10.063052 10.287638 10.314569 32 H 5.547558 6.175053 6.865723 6.523144 5.705481 33 H 5.512923 6.113387 6.001599 4.919212 3.920743 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395217 4.393316 3.715563 2.709083 37 H 5.579844 6.384205 7.203225 7.608190 7.135639 38 H 7.262636 7.902397 8.425958 8.776089 8.434431 39 H 9.230053 9.676641 9.957071 10.306628 10.140545 40 H 8.130081 8.300122 7.947001 7.990550 8.072031 41 H 5.773671 6.113723 5.893184 5.864600 5.763504 42 H 4.309151 5.251118 5.278717 4.281637 2.975032 43 H 4.676243 5.872684 6.294016 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768408 2.486316 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295440 7.319360 9.048540 9.453888 10.879164 33 H 5.003013 6.456214 8.792540 8.603234 9.779520 34 H 2.953477 3.063029 4.299724 4.663295 5.987357 35 H 4.923420 5.325356 6.754664 6.300171 6.963841 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840319 2.737432 2.738097 2.162748 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373018 43 H 3.082918 4.120041 6.095588 6.159890 7.451866 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912828 13.227966 13.598334 12.712982 11.340641 33 H 11.050881 12.175498 12.169777 11.034499 9.786391 34 H 6.960538 8.219201 8.620565 7.867104 6.541918 35 H 8.145436 8.963271 8.751287 7.671530 6.704301 36 H 6.255149 7.325409 7.327907 6.258895 4.971221 37 H 2.922553 4.252530 5.282347 5.303578 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736075 9.783905 8.717534 7.449431 43 H 8.518509 9.747294 10.032387 9.151075 7.833129 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458530 4.166984 0.000000 34 H 10.006971 5.504081 6.080880 0.000000 35 H 9.853152 7.879688 6.995915 4.191209 0.000000 36 H 8.646043 6.865139 4.864157 3.963007 5.178563 37 H 6.621967 9.745313 9.770887 5.004836 7.558335 38 H 4.582937 11.781738 11.257363 6.905163 8.589672 39 H 2.675690 14.045563 13.147777 9.024558 9.917511 40 H 2.676309 13.174793 11.220715 8.448215 7.758650 41 H 4.595884 10.705687 8.914607 6.104874 5.946258 42 H 11.092770 5.195700 2.573314 4.785296 6.272449 43 H 11.397370 4.810913 3.530612 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591477 2.279705 0.000000 39 H 8.314146 4.705901 2.453791 0.000000 40 H 6.590732 6.321172 4.956572 4.303199 0.000000 41 H 4.194833 4.776307 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824406 10.690180 8.997789 43 H 3.227709 6.971438 8.519143 10.597569 9.609819 41 42 43 41 H 0.000000 42 H 6.657779 0.000000 43 H 7.235670 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800218257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458736254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3434. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2424 2269. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3260 344. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001338 -0.000000317 -0.000000125 2 9 -0.000000273 -0.000001657 0.000000040 3 9 -0.000001240 0.000001156 0.000000107 4 8 0.000001092 0.000000608 -0.000000079 5 1 0.000001179 0.000000799 -0.000000117 6 7 0.000000005 0.000002082 -0.000000109 7 7 0.000000857 0.000001571 -0.000000066 8 7 0.000000241 0.000001766 -0.000000102 9 7 0.000000092 -0.000000182 0.000000061 10 7 -0.000001088 -0.000001924 0.000000032 11 6 0.000000750 0.000001496 -0.000000051 12 6 -0.000000212 0.000002019 0.000000136 13 6 0.000000226 0.000001708 -0.000000096 14 6 0.000000318 0.000000913 -0.000000042 15 6 -0.000000256 0.000000238 -0.000000062 16 6 0.000000037 -0.000000465 -0.000000015 17 6 -0.000000491 -0.000001016 0.000000074 18 6 -0.000001325 -0.000000855 0.000000155 19 6 -0.000001438 -0.000000098 0.000000178 20 6 -0.000001008 0.000000408 0.000000070 21 6 0.000000035 0.000000551 0.000000038 22 6 0.000000294 0.000000127 -0.000000066 23 6 0.000001196 -0.000000689 -0.000000114 24 6 0.000000537 -0.000000550 -0.000000038 25 6 0.000000215 -0.000000876 0.000000016 26 6 0.000000726 -0.000001216 -0.000000086 27 6 0.000000361 -0.000001584 -0.000000017 28 6 -0.000000419 -0.000001449 0.000000005 29 6 -0.000000867 -0.000001029 0.000000031 30 6 -0.000000607 -0.000000870 0.000000032 31 6 -0.000000669 -0.000001712 0.000000246 32 1 0.000001048 0.000001440 -0.000000120 33 1 -0.000000714 0.000002370 0.000000034 34 1 0.000000599 -0.000000608 -0.000000067 35 1 -0.000001632 -0.000001341 0.000000189 36 1 -0.000000393 0.000000901 0.000000032 37 1 0.000001637 -0.000001054 -0.000000151 38 1 0.000001256 -0.000001276 -0.000000094 39 1 0.000000704 -0.000001772 -0.000000036 40 1 -0.000001520 -0.000001016 0.000000146 41 1 -0.000000959 -0.000000529 0.000000091 42 1 -0.000000307 0.000001893 0.000000019 43 1 0.000000676 0.000002037 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000051 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 124 220 DE= -1.82D-11 DEPred=-1.51D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00531 0.00720 0.00891 0.01155 0.01316 Eigenvalues --- 0.01447 0.01649 0.01663 0.01779 0.01832 Eigenvalues --- 0.01912 0.01961 0.02069 0.02090 0.02109 Eigenvalues --- 0.02140 0.02159 0.02169 0.02203 0.02213 Eigenvalues --- 0.02243 0.02261 0.02319 0.02432 0.02469 Eigenvalues --- 0.02533 0.02608 0.02684 0.02765 0.03042 Eigenvalues --- 0.03579 0.05114 0.05255 0.05506 0.05798 Eigenvalues --- 0.06016 0.06464 0.06882 0.07304 0.07967 Eigenvalues --- 0.08360 0.09115 0.09244 0.10404 0.12826 Eigenvalues --- 0.13378 0.14979 0.15764 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16021 0.16058 0.16102 Eigenvalues --- 0.16799 0.17916 0.18426 0.20286 0.21413 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23910 Eigenvalues --- 0.24281 0.24409 0.24612 0.25008 0.25027 Eigenvalues --- 0.25764 0.25935 0.26109 0.27344 0.28458 Eigenvalues --- 0.29331 0.30102 0.30956 0.31338 0.32468 Eigenvalues --- 0.33130 0.33469 0.34430 0.34847 0.35032 Eigenvalues --- 0.35088 0.35243 0.35320 0.35403 0.35426 Eigenvalues --- 0.35488 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36044 0.36163 0.36754 0.40857 0.41887 Eigenvalues --- 0.42591 0.42890 0.43566 0.45871 0.46641 Eigenvalues --- 0.46828 0.47873 0.48489 0.48697 0.49985 Eigenvalues --- 0.50693 0.51405 0.52080 0.52580 0.54216 Eigenvalues --- 0.54920 0.56969 0.58174 0.58723 0.61368 Eigenvalues --- 0.64840 0.67859 1.28610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.57494480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30812536D-03 Skip linear search -- no minimum in search direction. 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 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 0.00000 0.00000 -0.00000 -0.00000 2.79425 D74 -0.24736 -0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 0.00000 0.00000 -0.05143 D76 3.07329 0.00000 0.00000 0.00000 0.00000 3.07329 D77 1.28509 0.00000 0.00000 0.00000 0.00000 1.28510 D78 -1.87336 0.00000 0.00000 0.00000 0.00000 -1.87336 D79 -2.66927 0.00000 0.00000 0.00000 0.00000 -2.66926 D80 0.45546 0.00000 0.00000 0.00000 0.00000 0.45546 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95251 0.00000 0.00000 0.00000 0.00000 -2.95251 D86 0.18969 0.00000 0.00000 0.00001 0.00001 0.18969 D87 0.19963 0.00000 0.00000 0.00001 0.00001 0.19964 D88 -2.94136 0.00000 0.00000 0.00001 0.00001 -2.94135 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.975939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727208 5.241090 7.313613 2 9 0 -1.081358 8.017137 3.886888 3 9 0 3.942448 9.708332 4.066154 4 8 0 3.113868 5.632732 4.849609 5 1 0 3.282128 5.418398 3.910319 6 7 0 5.206247 7.486944 0.927401 7 7 0 4.349422 6.049170 2.434147 8 7 0 4.957288 7.084205 3.061990 9 7 0 2.067187 7.504671 8.473891 10 7 0 -0.540584 9.411107 15.373821 11 6 0 4.522829 6.339683 1.157285 12 6 0 5.457085 7.928640 2.149185 13 6 0 4.960864 7.154025 4.513247 14 6 0 3.562651 6.916481 5.053998 15 6 0 2.450273 8.030526 4.955647 16 6 0 1.092424 7.559616 4.617336 17 6 0 0.153113 8.435553 4.211289 18 6 0 0.395680 9.854132 4.353565 19 6 0 1.685392 10.264654 4.333163 20 6 0 2.693467 9.394606 4.472767 21 6 0 3.119543 7.537867 6.307040 22 6 0 2.338260 6.871696 7.369262 23 6 0 1.066921 5.465431 8.879550 24 6 0 1.346008 6.720201 9.346122 25 6 0 0.942470 7.281829 10.650005 26 6 0 0.409305 6.470508 11.659567 27 6 0 0.024137 7.012983 12.874865 28 6 0 0.174532 8.386489 13.099250 29 6 0 0.712714 9.206913 12.101780 30 6 0 1.092272 8.653149 10.889203 31 6 0 -0.220864 8.953116 14.357199 32 1 0 4.143355 5.700711 0.373297 33 1 0 5.982892 8.833425 2.414367 34 1 0 0.856108 6.508073 4.713484 35 1 0 -0.443186 10.491875 4.627507 36 1 0 3.765444 8.310121 6.711937 37 1 0 0.508859 4.673440 9.356969 38 1 0 0.301167 5.402504 11.506944 39 1 0 -0.386379 6.377575 13.651148 40 1 0 0.829850 10.270147 12.277761 41 1 0 1.509413 9.282301 10.112210 42 1 0 5.360751 8.120043 4.807267 43 1 0 5.603796 6.363899 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950591 5.303858 0.000000 4 O 2.854387 4.920584 4.232123 0.000000 5 H 3.745882 5.078780 4.343252 0.978016 0.000000 6 N 7.611260 6.969480 4.047656 4.816624 4.108395 7 N 5.598052 5.956234 4.027225 2.744898 1.927711 8 N 5.648610 6.165717 2.987355 2.949670 2.510126 9 N 2.566248 5.587178 5.272653 4.211309 5.162830 10 N 9.354083 11.583834 12.167550 11.763936 12.726615 11 C 6.850020 6.455347 4.488447 4.014749 3.157103 12 C 6.914204 6.765994 3.022614 4.249017 3.759433 13 C 4.685925 6.135612 2.785956 2.416375 2.488790 14 C 3.358816 4.913290 2.985718 1.375207 1.905505 15 C 3.723409 3.689830 2.415123 2.490184 2.933923 16 C 3.612260 2.338420 3.611568 2.802333 3.143166 17 C 4.723006 1.343215 4.000012 4.126661 4.357126 18 C 5.640478 2.402911 3.561379 5.045277 5.310723 19 C 5.841321 3.592408 2.339891 4.874625 5.120016 20 C 5.124037 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871797 3.226401 2.398683 3.203569 22 C 1.742228 5.013258 4.640091 2.912947 3.868754 23 C 1.714196 6.004414 7.031334 4.523097 5.440829 24 C 2.542474 6.113705 6.599128 4.952429 5.915337 25 C 3.988977 7.097627 7.631178 6.409297 7.373584 26 C 4.704854 8.064036 8.979228 7.375097 8.331320 27 C 6.080096 9.111212 10.010568 8.709550 9.670589 28 C 6.765939 9.304908 9.876300 9.180385 10.144121 29 C 6.299484 8.492274 8.674900 8.434116 9.383751 30 C 4.982983 7.359456 7.469331 7.048863 7.997743 31 C 8.196720 10.547223 11.126955 10.608471 11.571624 32 H 7.363220 6.708858 5.453309 4.593673 3.651292 33 H 7.417434 7.262112 2.767178 4.940257 4.603738 34 H 3.020717 2.591199 4.492904 2.425331 2.778136 35 H 6.284625 2.660847 4.490306 6.026047 6.335022 36 H 3.733011 5.617672 2.997749 3.325844 4.055210 37 H 2.445793 6.605368 8.070464 5.293638 6.157271 38 H 4.432119 8.173918 9.336190 7.230796 8.160583 39 H 6.776666 9.925318 11.031990 9.501243 10.452833 40 H 7.123161 8.895815 8.799682 9.049851 9.978338 41 H 4.920463 6.860567 6.531153 6.602167 7.519024 42 H 5.269989 6.508338 2.254661 3.352163 3.524780 43 H 4.697982 6.961975 3.828265 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173342 6.618579 6.149646 0.000000 10 N 15.666127 14.235517 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805133 15.400705 12 C 1.323168 2.200120 1.340179 7.188397 14.596600 13 C 3.609618 2.432534 1.452941 4.917623 12.381939 14 C 4.478352 2.869644 2.437466 3.778631 11.382374 15 C 4.910972 3.726996 3.281248 3.577893 10.926554 16 C 5.526703 4.201880 4.193125 3.978216 11.036154 17 C 6.100651 5.144129 5.121243 4.764452 11.226533 18 C 6.362683 5.813258 5.490804 5.029014 11.068825 19 C 5.631280 5.336068 4.736712 4.990882 11.295116 20 C 4.745826 4.253246 3.528900 4.469125 11.370679 21 C 5.770394 4.327600 3.756790 2.409107 9.955505 22 C 7.078238 5.392280 5.045500 1.301669 8.877461 23 C 9.190061 7.256637 7.183272 2.307291 7.767109 24 C 9.293234 7.566120 7.257008 1.377055 6.865374 25 C 10.618422 8.979259 8.586955 2.459699 5.389593 26 C 11.799287 10.040439 9.745722 3.737191 4.831677 27 C 13.031531 11.342205 10.983331 4.876923 3.509230 28 C 13.201563 11.689191 11.194521 5.074810 2.595169 29 C 12.166219 10.800931 10.209804 4.230107 3.509801 30 C 10.840771 9.427496 8.869340 2.846610 4.832445 31 C 14.558938 13.095021 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146889 33 H 2.151106 3.228110 2.128626 7.335950 14.520224 34 H 5.849472 4.196332 4.458591 4.074382 11.136478 35 H 7.391651 6.893298 6.574814 5.479054 10.800963 36 H 6.017840 4.873645 4.030568 2.576297 9.735619 37 H 10.051809 8.035422 8.076328 3.350236 7.729769 38 H 11.846157 9.956013 9.789016 4.091130 5.632954 39 H 13.942809 12.180179 11.882103 5.839035 3.491948 40 H 12.479173 11.273898 10.588504 4.862950 3.493082 41 H 10.062336 8.801786 8.150158 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966929 12.171470 43 H 4.155961 2.792340 2.085204 5.149540 12.512090 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612656 1.517840 0.000000 15 C 4.645642 4.114307 2.695744 1.577388 0.000000 16 C 5.022735 5.027744 3.891037 2.589656 1.476470 17 C 5.728353 5.713261 4.984773 3.826577 2.448481 18 C 6.292926 5.846762 5.306315 4.376083 2.812364 19 C 5.791602 4.944935 4.520748 3.905633 2.442102 20 C 4.865341 3.896879 3.187935 2.689687 1.467322 21 C 5.470360 4.785871 2.599132 1.467167 1.586474 22 C 6.606364 6.171985 3.887748 2.619463 2.679733 23 C 8.505351 8.404686 6.089231 4.792605 4.887780 24 C 8.791703 8.375988 6.050790 4.834704 4.713027 25 C 10.189129 9.646971 7.336458 6.189840 5.937990 26 C 11.279899 10.865246 8.500221 7.333213 7.179258 27 C 12.569536 12.058007 9.711221 8.584658 8.344791 28 C 12.872748 12.166302 9.906936 8.852478 8.463095 29 C 11.938173 11.099422 8.935712 7.939739 7.447833 30 C 10.575021 9.796142 7.606982 6.570266 6.118734 31 C 14.267809 13.502749 11.269002 10.247556 9.817093 32 H 1.080241 3.137408 4.463141 4.870757 5.412254 33 H 3.151316 1.079551 2.875800 4.062006 4.425173 34 H 5.110748 5.455513 4.160092 2.758282 2.217626 35 H 7.344689 6.893870 6.352799 5.386285 3.812876 36 H 5.942258 4.881176 2.756778 2.175344 2.211878 37 H 9.280255 9.329169 7.031023 5.733449 5.866067 38 H 11.216782 10.978730 8.584428 7.387146 7.378662 39 H 13.423799 12.994115 10.615890 9.476088 9.294653 40 H 12.359273 11.379016 9.330765 8.420097 7.826559 41 H 9.895977 8.990343 6.913064 5.949655 5.389091 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904366 3.175884 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741353 4.074380 3.659009 2.644538 22 C 3.098135 4.146482 4.665079 4.599598 3.857581 23 C 4.748972 5.607971 6.340016 6.639630 6.124036 24 C 4.809401 5.543639 5.970784 6.148828 5.719937 25 C 6.040923 6.588720 6.823553 7.025075 6.759297 26 C 7.158619 7.707391 8.051506 8.348661 8.088130 27 C 8.344269 8.780540 8.990145 9.289446 9.131961 28 C 8.571413 8.888123 8.870732 9.091452 9.043094 29 C 7.672983 7.947830 7.781660 7.900401 7.884190 30 C 6.366485 6.747140 6.681478 6.777197 6.654640 31 C 9.926303 10.165983 10.063033 10.287626 10.314564 32 H 5.547574 6.175077 6.865748 6.523166 5.705496 33 H 5.512925 6.113392 6.001605 4.919218 3.920746 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395215 4.393312 3.715560 2.709083 37 H 5.579846 6.384204 7.203223 7.608188 7.135640 38 H 7.262639 7.902398 8.425957 8.776088 8.434431 39 H 9.230051 9.676635 9.957063 10.306623 10.140543 40 H 8.130070 8.300101 7.946977 7.990534 8.072024 41 H 5.773661 6.113706 5.893164 5.864587 5.763499 42 H 4.309150 5.251118 5.278715 4.281635 2.975031 43 H 4.676244 5.872685 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486315 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229638 32 H 6.295446 7.319365 9.048544 9.453893 10.879169 33 H 5.003014 6.456215 8.792540 8.603234 9.779522 34 H 2.953478 3.063031 4.299728 4.663297 5.987357 35 H 4.923417 5.325351 6.754661 6.300163 6.963829 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931802 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953960 6.157769 5.889765 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373019 43 H 3.082916 4.120039 6.095584 6.159887 7.451863 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720391 32 H 11.912833 13.227971 13.598340 12.712988 11.340646 33 H 11.050881 12.175500 12.169780 11.034503 9.786394 34 H 6.960540 8.219200 8.620561 7.867098 6.541913 35 H 8.145428 8.963258 8.751266 7.671505 6.704280 36 H 6.255148 7.325409 7.327909 6.258898 4.971223 37 H 2.922554 4.252529 5.282346 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146660 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736076 9.783908 8.717538 7.449434 43 H 8.518505 9.747292 10.032387 9.151077 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006965 5.504093 6.080881 0.000000 35 H 9.853127 7.879716 6.995922 4.191210 0.000000 36 H 8.646046 6.865144 4.864159 3.963008 5.178559 37 H 6.621965 9.745317 9.770887 5.004839 7.558332 38 H 4.582937 11.781742 11.257362 6.905168 8.589669 39 H 2.675690 14.045567 13.147778 9.024558 9.917499 40 H 2.676309 13.174799 11.220721 8.448206 7.758619 41 H 4.595884 10.705693 8.914611 6.104866 5.946232 42 H 11.092774 5.195701 2.573314 4.785295 6.272447 43 H 11.397373 4.810911 3.530612 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591475 2.279707 0.000000 39 H 8.314146 4.705901 2.453791 0.000000 40 H 6.590737 6.321170 4.956572 4.303199 0.000000 41 H 4.194838 4.776305 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824403 10.690180 8.997794 43 H 3.227705 6.971435 8.519136 10.597566 9.609823 41 42 43 41 H 0.000000 42 H 6.657783 0.000000 43 H 7.235672 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796691304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455209442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3330 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2502 1723. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001296 -0.000000204 -0.000000099 2 9 -0.000000224 -0.000001654 0.000000046 3 9 -0.000001148 0.000001143 0.000000089 4 8 0.000001063 0.000000691 -0.000000146 5 1 0.000001244 0.000000769 -0.000000109 6 7 0.000000061 0.000001948 0.000000073 7 7 0.000000815 0.000001302 -0.000000106 8 7 0.000000239 0.000001750 0.000000042 9 7 0.000000036 -0.000000095 -0.000000091 10 7 -0.000000861 -0.000001978 0.000000212 11 6 0.000000624 0.000001788 -0.000000079 12 6 -0.000000171 0.000002164 -0.000000188 13 6 0.000000259 0.000001675 0.000000027 14 6 0.000000412 0.000000803 -0.000000043 15 6 -0.000000265 0.000000282 0.000000123 16 6 -0.000000008 -0.000000514 0.000000006 17 6 -0.000000496 -0.000000960 0.000000019 18 6 -0.000001245 -0.000000848 0.000000105 19 6 -0.000001581 -0.000000148 0.000000126 20 6 -0.000001028 0.000000419 0.000000084 21 6 0.000000009 0.000000605 -0.000000052 22 6 0.000000547 0.000000032 -0.000000009 23 6 0.000001170 -0.000000762 -0.000000105 24 6 0.000000453 -0.000000625 -0.000000062 25 6 0.000000150 -0.000000894 -0.000000039 26 6 0.000000538 -0.000001244 0.000000010 27 6 0.000000333 -0.000001382 -0.000000013 28 6 -0.000000407 -0.000001418 0.000000107 29 6 -0.000000938 -0.000001158 0.000000194 30 6 -0.000000547 -0.000000709 0.000000114 31 6 -0.000000799 -0.000001773 -0.000000202 32 1 0.000001011 0.000001465 -0.000000081 33 1 -0.000000722 0.000002381 0.000000064 34 1 0.000000594 -0.000000633 -0.000000033 35 1 -0.000001636 -0.000001348 0.000000143 36 1 -0.000000424 0.000000907 0.000000034 37 1 0.000001648 -0.000001053 -0.000000139 38 1 0.000001237 -0.000001294 -0.000000114 39 1 0.000000724 -0.000001782 -0.000000073 40 1 -0.000001428 -0.000001049 0.000000145 41 1 -0.000000905 -0.000000532 0.000000087 42 1 -0.000000304 0.000001910 0.000000010 43 1 0.000000672 0.000002025 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002381 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000057 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 124 221 DE= -3.00D-11 DEPred=-6.98D-12 R= 4.30D+00 Trust test= 4.30D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00530 0.00720 0.00887 0.01157 0.01311 Eigenvalues --- 0.01415 0.01638 0.01659 0.01776 0.01832 Eigenvalues --- 0.01911 0.01961 0.02073 0.02090 0.02112 Eigenvalues --- 0.02140 0.02160 0.02168 0.02203 0.02213 Eigenvalues --- 0.02243 0.02257 0.02322 0.02399 0.02469 Eigenvalues --- 0.02533 0.02606 0.02664 0.02753 0.03043 Eigenvalues --- 0.03568 0.04987 0.05375 0.05496 0.05830 Eigenvalues --- 0.06089 0.06369 0.06835 0.07435 0.08190 Eigenvalues --- 0.08340 0.09131 0.09248 0.10411 0.12816 Eigenvalues --- 0.13375 0.14988 0.15768 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16821 0.17923 0.18438 0.20273 0.21445 Eigenvalues --- 0.21980 0.22560 0.22878 0.23187 0.23910 Eigenvalues --- 0.24279 0.24409 0.24612 0.25008 0.25023 Eigenvalues --- 0.25775 0.25932 0.26112 0.27347 0.28468 Eigenvalues --- 0.29314 0.30094 0.30958 0.31323 0.32468 Eigenvalues --- 0.33128 0.33460 0.34428 0.34850 0.35030 Eigenvalues --- 0.35090 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35488 0.35553 0.35704 0.35796 0.35985 Eigenvalues --- 0.36038 0.36152 0.36765 0.40834 0.41853 Eigenvalues --- 0.42591 0.42927 0.43502 0.45872 0.46642 Eigenvalues --- 0.46809 0.47876 0.48488 0.48686 0.49985 Eigenvalues --- 0.50704 0.51385 0.52084 0.52580 0.54233 Eigenvalues --- 0.54919 0.56965 0.58131 0.58724 0.61374 Eigenvalues --- 0.64825 0.67766 1.28622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-6.40205952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.29786184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 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D60 -2.57341 -0.00000 0.00000 -0.00000 -0.00000 -2.57341 D61 2.28089 -0.00000 0.00000 0.00000 0.00000 2.28089 D62 -0.05630 -0.00000 0.00000 0.00000 0.00000 -0.05630 D63 3.12890 -0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 -0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 -0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 -0.00000 0.00000 0.00000 0.00000 2.79425 D74 -0.24736 0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05143 -0.00000 0.00000 -0.00000 -0.00000 -0.05144 D76 3.07329 -0.00000 0.00000 -0.00000 -0.00000 3.07329 D77 1.28510 -0.00000 0.00000 -0.00000 -0.00000 1.28509 D78 -1.87336 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0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.872778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727203 5.241092 7.313613 2 9 0 -1.081355 8.017123 3.886876 3 9 0 3.942447 9.708330 4.066153 4 8 0 3.113873 5.632730 4.849612 5 1 0 3.282135 5.418397 3.910322 6 7 0 5.206246 7.486952 0.927406 7 7 0 4.349420 6.049176 2.434150 8 7 0 4.957290 7.084209 3.061994 9 7 0 2.067181 7.504673 8.473890 10 7 0 -0.540556 9.411103 15.373833 11 6 0 4.522825 6.339693 1.157288 12 6 0 5.457086 7.928645 2.149191 13 6 0 4.960866 7.154026 4.513252 14 6 0 3.562654 6.916480 5.054001 15 6 0 2.450273 8.030522 4.955646 16 6 0 1.092426 7.559609 4.617332 17 6 0 0.153114 8.435542 4.211279 18 6 0 0.395678 9.854122 4.353552 19 6 0 1.685389 10.264647 4.333153 20 6 0 2.693466 9.394603 4.472763 21 6 0 3.119541 7.537867 6.307041 22 6 0 2.338257 6.871697 7.369263 23 6 0 1.066913 5.465433 8.879548 24 6 0 1.346000 6.720204 9.346120 25 6 0 0.942463 7.281831 10.650003 26 6 0 0.409292 6.470511 11.659563 27 6 0 0.024131 7.012985 12.874864 28 6 0 0.174537 8.386490 13.099253 29 6 0 0.712723 9.206913 12.101785 30 6 0 1.092275 8.653149 10.889205 31 6 0 -0.220848 8.953115 14.357206 32 1 0 4.143347 5.700724 0.373300 33 1 0 5.982895 8.833429 2.414373 34 1 0 0.856112 6.508066 4.713482 35 1 0 -0.443191 10.491865 4.627489 36 1 0 3.765440 8.310124 6.711939 37 1 0 0.508851 4.673442 9.356967 38 1 0 0.301147 5.402509 11.506938 39 1 0 -0.386388 6.377578 13.651146 40 1 0 0.829868 10.270145 12.277769 41 1 0 1.509421 9.282300 10.112214 42 1 0 5.360753 8.120044 4.807272 43 1 0 5.603799 6.363901 4.908954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228468 0.000000 3 F 5.950589 5.303858 0.000000 4 O 2.854389 4.920582 4.232122 0.000000 5 H 3.745883 5.078777 4.343250 0.978016 0.000000 6 N 7.611259 6.969466 4.047646 4.816624 4.108395 7 N 5.598051 5.956219 4.027216 2.744897 1.927709 8 N 5.648611 6.165711 2.987349 2.949670 2.510126 9 N 2.566248 5.587181 5.272653 4.211310 5.162830 10 N 9.354083 11.583861 12.167551 11.763936 12.726616 11 C 6.850018 6.455327 4.488435 4.014747 3.157102 12 C 6.914204 6.765987 3.022607 4.249017 3.759434 13 C 4.685927 6.135611 2.785954 2.416374 2.488789 14 C 3.358817 4.913289 2.985718 1.375207 1.905504 15 C 3.723407 3.689830 2.415123 2.490184 2.933922 16 C 3.612256 2.338420 3.611568 2.802332 3.143164 17 C 4.723002 1.343215 4.000012 4.126659 4.357122 18 C 5.640475 2.402910 3.561379 5.045276 5.310720 19 C 5.841318 3.592408 2.339892 4.874624 5.120013 20 C 5.124036 4.060786 1.350449 3.804004 4.058705 21 C 2.868269 4.871798 3.226400 2.398683 3.203569 22 C 1.742228 5.013259 4.640091 2.912947 3.868754 23 C 1.714196 6.004412 7.031333 4.523099 5.440830 24 C 2.542474 6.113706 6.599128 4.952430 5.915338 25 C 3.988977 7.097633 7.631178 6.409298 7.373585 26 C 4.704853 8.064038 8.979228 7.375098 8.331321 27 C 6.080097 9.111219 10.010568 8.709551 9.670590 28 C 6.765940 9.304924 9.876300 9.180386 10.144122 29 C 6.299484 8.492294 8.674901 8.434116 9.383752 30 C 4.982984 7.359471 7.469332 7.048864 7.997745 31 C 8.196720 10.547245 11.126956 10.608472 11.571625 32 H 7.363217 6.708832 5.453295 4.593671 3.651290 33 H 7.417435 7.262110 2.767175 4.940258 4.603739 34 H 3.020712 2.591199 4.492904 2.425330 2.778135 35 H 6.284623 2.660847 4.490306 6.026046 6.335019 36 H 3.733012 5.617673 2.997748 3.325844 4.055209 37 H 2.445793 6.605365 8.070463 5.293640 6.157272 38 H 4.432118 8.173914 9.336190 7.230797 8.160584 39 H 6.776666 9.925325 11.031990 9.501244 10.452834 40 H 7.123162 8.895840 8.799683 9.049852 9.978339 41 H 4.920464 6.860586 6.531154 6.602168 7.519025 42 H 5.269990 6.508339 2.254662 3.352163 3.524780 43 H 4.697987 6.961973 3.828265 2.595740 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173339 6.618576 6.149645 0.000000 10 N 15.666121 14.235513 13.682914 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805128 15.400699 12 C 1.323167 2.200120 1.340179 7.188395 14.596594 13 C 3.609618 2.432534 1.452941 4.917624 12.381933 14 C 4.478350 2.869641 2.437465 3.778631 11.382373 15 C 4.910965 3.726988 3.281244 3.577893 10.926559 16 C 5.526694 4.201869 4.193120 3.978217 11.036167 17 C 6.100638 5.144114 5.121236 4.764454 11.226554 18 C 6.362667 5.813243 5.490796 5.029018 11.068848 19 C 5.631264 5.336054 4.736705 4.990885 11.295131 20 C 4.745814 4.253235 3.528893 4.469126 11.370686 21 C 5.770390 4.327596 3.756788 2.409107 9.955503 22 C 7.078235 5.392277 5.045499 1.301669 8.877460 23 C 9.190059 7.256636 7.183272 2.307292 7.767110 24 C 9.293231 7.566118 7.257007 1.377055 6.865374 25 C 10.618419 8.979256 8.586954 2.459699 5.389593 26 C 11.799284 10.040437 9.745722 3.737191 4.831676 27 C 13.031527 11.342202 10.983330 4.876923 3.509229 28 C 13.201558 11.689188 11.194518 5.074809 2.595169 29 C 12.166214 10.800927 10.209801 4.230106 3.509801 30 C 10.840766 9.427493 8.869337 2.846609 4.832445 31 C 14.558932 13.095017 12.565339 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554780 16.146884 33 H 2.151106 3.228110 2.128626 7.335949 14.520218 34 H 5.849466 4.196324 4.458589 4.074381 11.136489 35 H 7.391634 6.893282 6.574807 5.479059 10.800992 36 H 6.017836 4.873643 4.030567 2.576297 9.735614 37 H 10.051808 8.035422 8.076329 3.350236 7.729771 38 H 11.846156 9.956012 9.789018 4.091131 5.632953 39 H 13.942806 12.180177 11.882102 5.839035 3.491947 40 H 12.479166 11.273893 10.588499 4.862949 3.493083 41 H 10.062330 8.801782 8.150154 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966929 12.171462 43 H 4.155962 2.792342 2.085205 5.149543 12.512084 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054502 3.612655 1.517840 0.000000 15 C 4.645632 4.114304 2.695745 1.577389 0.000000 16 C 5.022722 5.027740 3.891036 2.589656 1.476470 17 C 5.728334 5.713253 4.984772 3.826576 2.448481 18 C 6.292905 5.846752 5.306314 4.376083 2.812364 19 C 5.791583 4.944926 4.520747 3.905633 2.442102 20 C 4.865326 3.896872 3.187935 2.689687 1.467322 21 C 5.470355 4.785869 2.599133 1.467167 1.586473 22 C 6.606360 6.171984 3.887748 2.619463 2.679733 23 C 8.505349 8.404686 6.089233 4.792606 4.887778 24 C 8.791699 8.375986 6.050791 4.834704 4.713026 25 C 10.189124 9.646969 7.336458 6.189840 5.937991 26 C 11.279895 10.865245 8.500223 7.333214 7.179258 27 C 12.569532 12.058005 9.711220 8.584658 8.344792 28 C 12.872743 12.166298 9.906934 8.852477 8.463098 29 C 11.938167 11.099418 8.935709 7.939738 7.447837 30 C 10.575016 9.796138 7.606980 6.570266 6.118737 31 C 14.267804 13.502744 11.268998 10.247555 9.817097 32 H 1.080241 3.137408 4.463141 4.870753 5.412242 33 H 3.151316 1.079551 2.875801 4.062007 4.425172 34 H 5.110738 5.455510 4.160092 2.758282 2.217626 35 H 7.344667 6.893861 6.352799 5.386286 3.812876 36 H 5.942253 4.881174 2.756779 2.175344 2.211878 37 H 9.280253 9.329170 7.031025 5.733449 5.866066 38 H 11.216779 10.978730 8.584431 7.387147 7.378660 39 H 13.423796 12.994113 10.615890 9.476088 9.294654 40 H 12.359267 11.379010 9.330760 8.420096 7.826564 41 H 9.895971 8.990338 6.913061 5.949655 5.389095 42 H 4.146584 2.666704 1.086070 2.177752 2.915634 43 H 3.904368 3.175885 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741353 4.074381 3.659010 2.644538 22 C 3.098135 4.146483 4.665081 4.599599 3.857582 23 C 4.748970 5.607969 6.340015 6.639630 6.124035 24 C 4.809401 5.543641 5.970786 6.148829 5.719937 25 C 6.040925 6.588725 6.823559 7.025079 6.759298 26 C 7.158619 7.707393 8.051510 8.348664 8.088131 27 C 8.344273 8.780547 8.990153 9.289452 9.131963 28 C 8.571420 8.888136 8.870746 9.091461 9.043099 29 C 7.672993 7.947846 7.781678 7.900413 7.884196 30 C 6.366492 6.747153 6.681492 6.777207 6.654644 31 C 9.926313 10.166000 10.063052 10.287638 10.314570 32 H 5.547556 6.175052 6.865722 6.523143 5.705479 33 H 5.512924 6.113389 6.001601 4.919213 3.920743 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395216 4.393314 3.715562 2.709083 37 H 5.579844 6.384203 7.203222 7.608188 7.135639 38 H 7.262636 7.902395 8.425956 8.776088 8.434431 39 H 9.230054 9.676641 9.957070 10.306628 10.140545 40 H 8.130083 8.300122 7.947000 7.990549 8.072032 41 H 5.773672 6.113723 5.893182 5.864599 5.763505 42 H 4.309151 5.251119 5.278717 4.281637 2.975032 43 H 4.676243 5.872684 6.294016 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950448 3.765428 2.422063 30 C 5.133214 4.137153 3.768408 2.486316 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295440 7.319360 9.048540 9.453888 10.879164 33 H 5.003013 6.456215 8.792540 8.603234 9.779520 34 H 2.953478 3.063030 4.299724 4.663295 5.987358 35 H 4.923419 5.325353 6.754660 6.300167 6.963837 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840319 2.737432 2.738097 2.162748 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373018 43 H 3.082918 4.120041 6.095588 6.159890 7.451866 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912828 13.227966 13.598334 12.712982 11.340640 33 H 11.050881 12.175498 12.169776 11.034498 9.786390 34 H 6.960539 8.219202 8.620567 7.867106 6.541919 35 H 8.145433 8.963268 8.751284 7.671527 6.704298 36 H 6.255149 7.325408 7.327906 6.258894 4.971220 37 H 2.922553 4.252530 5.282348 5.303579 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736074 9.783904 8.717533 7.449430 43 H 8.518509 9.747293 10.032386 9.151074 7.833129 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458529 4.166984 0.000000 34 H 10.006973 5.504080 6.080881 0.000000 35 H 9.853150 7.879688 6.995918 4.191209 0.000000 36 H 8.646042 6.865138 4.864157 3.963007 5.178561 37 H 6.621967 9.745314 9.770888 5.004836 7.558332 38 H 4.582936 11.781738 11.257363 6.905164 8.589668 39 H 2.675690 14.045563 13.147777 9.024559 9.917508 40 H 2.676309 13.174792 11.220714 8.448217 7.758648 41 H 4.595884 10.705686 8.914607 6.104875 5.946255 42 H 11.092768 5.195700 2.573314 4.785296 6.272449 43 H 11.397369 4.810913 3.530612 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591477 2.279706 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590731 6.321172 4.956572 4.303199 0.000000 41 H 4.194833 4.776307 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824406 10.690179 8.997787 43 H 3.227709 6.971439 8.519143 10.597568 9.609818 41 42 43 41 H 0.000000 42 H 6.657778 0.000000 43 H 7.235669 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643699 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800982094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459500061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000003 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2161 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2327 1625. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001384 -0.000000348 -0.000000103 2 9 -0.000000268 -0.000001667 0.000000029 3 9 -0.000001227 0.000001155 0.000000106 4 8 0.000001101 0.000000564 0.000000005 5 1 0.000001160 0.000000799 -0.000000162 6 7 -0.000000129 0.000002099 -0.000000070 7 7 0.000000830 0.000001562 -0.000000139 8 7 0.000000282 0.000001804 -0.000000041 9 7 0.000000114 -0.000000141 0.000000095 10 7 -0.000001126 -0.000001924 0.000000003 11 6 0.000000857 0.000001475 -0.000000092 12 6 -0.000000151 0.000001982 0.000000042 13 6 0.000000181 0.000001726 -0.000000037 14 6 0.000000315 0.000000952 -0.000000018 15 6 -0.000000196 0.000000234 -0.000000075 16 6 -0.000000007 -0.000000440 -0.000000010 17 6 -0.000000494 -0.000000976 0.000000093 18 6 -0.000001290 -0.000000870 0.000000144 19 6 -0.000001485 -0.000000104 0.000000149 20 6 -0.000001044 0.000000440 0.000000127 21 6 0.000000029 0.000000514 0.000000021 22 6 0.000000204 0.000000121 -0.000000105 23 6 0.000001194 -0.000000666 -0.000000150 24 6 0.000000566 -0.000000599 -0.000000019 25 6 0.000000246 -0.000000857 0.000000003 26 6 0.000000750 -0.000001256 -0.000000073 27 6 0.000000361 -0.000001543 0.000000014 28 6 -0.000000434 -0.000001469 -0.000000036 29 6 -0.000000859 -0.000001035 0.000000065 30 6 -0.000000613 -0.000000859 0.000000010 31 6 -0.000000634 -0.000001701 0.000000324 32 1 0.000001049 0.000001435 -0.000000113 33 1 -0.000000713 0.000002358 0.000000055 34 1 0.000000599 -0.000000609 -0.000000071 35 1 -0.000001623 -0.000001347 0.000000181 36 1 -0.000000388 0.000000900 0.000000025 37 1 0.000001633 -0.000001046 -0.000000157 38 1 0.000001251 -0.000001276 -0.000000108 39 1 0.000000693 -0.000001777 -0.000000048 40 1 -0.000001536 -0.000001011 0.000000129 41 1 -0.000000962 -0.000000531 0.000000079 42 1 -0.000000307 0.000001894 0.000000017 43 1 0.000000689 0.000002035 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002358 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000065 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 124 222 DE= -9.09D-13 DEPred=-7.87D-12 R= 1.16D-01 Trust test= 1.16D-01 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00531 0.00720 0.00893 0.01156 0.01315 Eigenvalues --- 0.01451 0.01653 0.01681 0.01781 0.01833 Eigenvalues --- 0.01912 0.01961 0.02070 0.02091 0.02112 Eigenvalues --- 0.02140 0.02159 0.02169 0.02203 0.02213 Eigenvalues --- 0.02244 0.02261 0.02322 0.02441 0.02469 Eigenvalues --- 0.02533 0.02610 0.02690 0.02768 0.03041 Eigenvalues --- 0.03581 0.05115 0.05293 0.05530 0.05802 Eigenvalues --- 0.06011 0.06473 0.06904 0.07313 0.07995 Eigenvalues --- 0.08361 0.09118 0.09245 0.10405 0.12831 Eigenvalues --- 0.13380 0.14982 0.15765 0.15875 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16058 0.16103 Eigenvalues --- 0.16795 0.17917 0.18428 0.20291 0.21413 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23910 Eigenvalues --- 0.24281 0.24408 0.24612 0.25008 0.25029 Eigenvalues --- 0.25766 0.25939 0.26108 0.27346 0.28458 Eigenvalues --- 0.29331 0.30097 0.30948 0.31324 0.32467 Eigenvalues --- 0.33128 0.33476 0.34428 0.34849 0.35031 Eigenvalues --- 0.35090 0.35243 0.35321 0.35403 0.35426 Eigenvalues --- 0.35488 0.35553 0.35705 0.35796 0.35986 Eigenvalues --- 0.36042 0.36161 0.36755 0.40857 0.41859 Eigenvalues --- 0.42591 0.42920 0.43519 0.45871 0.46642 Eigenvalues --- 0.46815 0.47875 0.48483 0.48705 0.49986 Eigenvalues --- 0.50690 0.51397 0.52071 0.52581 0.54242 Eigenvalues --- 0.54921 0.56967 0.58164 0.58764 0.61370 Eigenvalues --- 0.64844 0.67861 1.28612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-8.35352856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.31014598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 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-0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.736346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727208 5.241090 7.313613 2 9 0 -1.081358 8.017138 3.886888 3 9 0 3.942448 9.708332 4.066153 4 8 0 3.113867 5.632732 4.849608 5 1 0 3.282128 5.418398 3.910319 6 7 0 5.206247 7.486943 0.927401 7 7 0 4.349422 6.049169 2.434147 8 7 0 4.957288 7.084205 3.061990 9 7 0 2.067187 7.504671 8.473891 10 7 0 -0.540585 9.411107 15.373821 11 6 0 4.522829 6.339682 1.157285 12 6 0 5.457084 7.928640 2.149185 13 6 0 4.960864 7.154025 4.513247 14 6 0 3.562651 6.916481 5.053998 15 6 0 2.450273 8.030526 4.955647 16 6 0 1.092423 7.559617 4.617336 17 6 0 0.153113 8.435554 4.211289 18 6 0 0.395681 9.854132 4.353566 19 6 0 1.685392 10.264654 4.333163 20 6 0 2.693467 9.394607 4.472767 21 6 0 3.119543 7.537867 6.307040 22 6 0 2.338260 6.871697 7.369262 23 6 0 1.066922 5.465430 8.879551 24 6 0 1.346008 6.720201 9.346122 25 6 0 0.942470 7.281829 10.650005 26 6 0 0.409306 6.470507 11.659567 27 6 0 0.024137 7.012982 12.874865 28 6 0 0.174532 8.386489 13.099250 29 6 0 0.712714 9.206913 12.101780 30 6 0 1.092272 8.653148 10.889203 31 6 0 -0.220864 8.953116 14.357199 32 1 0 4.143355 5.700710 0.373297 33 1 0 5.982891 8.833425 2.414366 34 1 0 0.856108 6.508074 4.713484 35 1 0 -0.443186 10.491876 4.627508 36 1 0 3.765444 8.310121 6.711937 37 1 0 0.508860 4.673440 9.356969 38 1 0 0.301168 5.402504 11.506945 39 1 0 -0.386379 6.377574 13.651148 40 1 0 0.829848 10.270146 12.277761 41 1 0 1.509413 9.282301 10.112210 42 1 0 5.360751 8.120043 4.807266 43 1 0 5.603796 6.363900 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228474 0.000000 3 F 5.950591 5.303857 0.000000 4 O 2.854387 4.920584 4.232123 0.000000 5 H 3.745881 5.078781 4.343252 0.978016 0.000000 6 N 7.611260 6.969480 4.047657 4.816624 4.108395 7 N 5.598052 5.956235 4.027225 2.744898 1.927711 8 N 5.648609 6.165718 2.987355 2.949670 2.510126 9 N 2.566248 5.587178 5.272654 4.211309 5.162830 10 N 9.354083 11.583834 12.167550 11.763936 12.726615 11 C 6.850020 6.455347 4.488447 4.014748 3.157103 12 C 6.914204 6.765994 3.022614 4.249017 3.759433 13 C 4.685925 6.135612 2.785955 2.416375 2.488790 14 C 3.358816 4.913290 2.985718 1.375207 1.905505 15 C 3.723409 3.689830 2.415123 2.490185 2.933923 16 C 3.612261 2.338420 3.611568 2.802333 3.143167 17 C 4.723006 1.343215 4.000011 4.126661 4.357126 18 C 5.640479 2.402911 3.561379 5.045277 5.310724 19 C 5.841321 3.592408 2.339891 4.874625 5.120016 20 C 5.124038 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871797 3.226401 2.398683 3.203569 22 C 1.742228 5.013258 4.640092 2.912946 3.868754 23 C 1.714196 6.004415 7.031334 4.523097 5.440829 24 C 2.542474 6.113705 6.599128 4.952429 5.915337 25 C 3.988977 7.097628 7.631179 6.409297 7.373584 26 C 4.704854 8.064037 8.979228 7.375097 8.331320 27 C 6.080097 9.111212 10.010568 8.709550 9.670589 28 C 6.765939 9.304907 9.876300 9.180385 10.144121 29 C 6.299484 8.492274 8.674901 8.434116 9.383751 30 C 4.982983 7.359456 7.469332 7.048862 7.997744 31 C 8.196720 10.547223 11.126956 10.608471 11.571624 32 H 7.363219 6.708859 5.453309 4.593673 3.651292 33 H 7.417434 7.262112 2.767178 4.940257 4.603738 34 H 3.020718 2.591199 4.492904 2.425331 2.778136 35 H 6.284626 2.660847 4.490306 6.026047 6.335022 36 H 3.733011 5.617672 2.997749 3.325844 4.055210 37 H 2.445793 6.605369 8.070465 5.293638 6.157271 38 H 4.432119 8.173919 9.336191 7.230796 8.160583 39 H 6.776666 9.925319 11.031991 9.501243 10.452833 40 H 7.123161 8.895814 8.799683 9.049851 9.978338 41 H 4.920463 6.860566 6.531154 6.602166 7.519024 42 H 5.269988 6.508338 2.254660 3.352163 3.524780 43 H 4.697982 6.961975 3.828265 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173343 6.618579 6.149646 0.000000 10 N 15.666127 14.235517 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805133 15.400705 12 C 1.323167 2.200120 1.340179 7.188397 14.596600 13 C 3.609618 2.432535 1.452941 4.917623 12.381939 14 C 4.478352 2.869644 2.437466 3.778630 11.382374 15 C 4.910972 3.726997 3.281248 3.577893 10.926554 16 C 5.526703 4.201881 4.193125 3.978216 11.036154 17 C 6.100652 5.144130 5.121243 4.764452 11.226532 18 C 6.362684 5.813259 5.490804 5.029014 11.068825 19 C 5.631280 5.336069 4.736713 4.990882 11.295116 20 C 4.745826 4.253247 3.528900 4.469125 11.370679 21 C 5.770394 4.327600 3.756790 2.409107 9.955505 22 C 7.078238 5.392280 5.045499 1.301669 8.877461 23 C 9.190060 7.256637 7.183272 2.307292 7.767109 24 C 9.293234 7.566120 7.257007 1.377055 6.865374 25 C 10.618423 8.979259 8.586955 2.459699 5.389593 26 C 11.799287 10.040439 9.745722 3.737191 4.831677 27 C 13.031531 11.342205 10.983331 4.876923 3.509229 28 C 13.201563 11.689191 11.194521 5.074810 2.595169 29 C 12.166219 10.800931 10.209805 4.230107 3.509801 30 C 10.840771 9.427497 8.869340 2.846610 4.832445 31 C 14.558938 13.095021 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146890 33 H 2.151106 3.228110 2.128626 7.335951 14.520225 34 H 5.849472 4.196333 4.458591 4.074382 11.136478 35 H 7.391651 6.893298 6.574815 5.479054 10.800962 36 H 6.017840 4.873646 4.030568 2.576297 9.735619 37 H 10.051809 8.035422 8.076327 3.350236 7.729769 38 H 11.846157 9.956013 9.789016 4.091130 5.632954 39 H 13.942809 12.180179 11.882103 5.839035 3.491947 40 H 12.479173 11.273898 10.588504 4.862950 3.493082 41 H 10.062336 8.801786 8.150158 2.480961 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171470 43 H 4.155961 2.792340 2.085204 5.149540 12.512090 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612656 1.517840 0.000000 15 C 4.645643 4.114307 2.695745 1.577388 0.000000 16 C 5.022736 5.027744 3.891037 2.589657 1.476470 17 C 5.728354 5.713261 4.984773 3.826577 2.448481 18 C 6.292927 5.846762 5.306315 4.376083 2.812364 19 C 5.791603 4.944936 4.520748 3.905633 2.442102 20 C 4.865342 3.896880 3.187935 2.689687 1.467322 21 C 5.470360 4.785871 2.599132 1.467167 1.586473 22 C 6.606364 6.171985 3.887748 2.619463 2.679733 23 C 8.505351 8.404686 6.089231 4.792605 4.887780 24 C 8.791703 8.375988 6.050790 4.834704 4.713027 25 C 10.189129 9.646971 7.336458 6.189840 5.937990 26 C 11.279899 10.865246 8.500221 7.333213 7.179258 27 C 12.569536 12.058008 9.711221 8.584658 8.344791 28 C 12.872748 12.166303 9.906936 8.852478 8.463095 29 C 11.938173 11.099423 8.935712 7.939739 7.447833 30 C 10.575021 9.796142 7.606982 6.570266 6.118734 31 C 14.267810 13.502750 11.269002 10.247556 9.817093 32 H 1.080241 3.137408 4.463141 4.870757 5.412255 33 H 3.151316 1.079551 2.875800 4.062006 4.425173 34 H 5.110748 5.455513 4.160092 2.758282 2.217626 35 H 7.344690 6.893871 6.352799 5.386285 3.812876 36 H 5.942258 4.881176 2.756778 2.175344 2.211878 37 H 9.280255 9.329169 7.031023 5.733449 5.866067 38 H 11.216781 10.978730 8.584427 7.387146 7.378662 39 H 13.423799 12.994115 10.615890 9.476088 9.294653 40 H 12.359274 11.379016 9.330765 8.420097 7.826559 41 H 9.895977 8.990343 6.913064 5.949655 5.389091 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904366 3.175885 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741353 4.074380 3.659010 2.644538 22 C 3.098135 4.146482 4.665079 4.599598 3.857581 23 C 4.748973 5.607972 6.340016 6.639631 6.124036 24 C 4.809401 5.543640 5.970784 6.148828 5.719937 25 C 6.040923 6.588720 6.823553 7.025075 6.759297 26 C 7.158619 7.707392 8.051507 8.348661 8.088130 27 C 8.344269 8.780540 8.990146 9.289446 9.131961 28 C 8.571413 8.888123 8.870732 9.091452 9.043094 29 C 7.672983 7.947830 7.781660 7.900401 7.884190 30 C 6.366484 6.747140 6.681478 6.777197 6.654640 31 C 9.926303 10.165983 10.063033 10.287626 10.314564 32 H 5.547575 6.175078 6.865750 6.523167 5.705497 33 H 5.512925 6.113391 6.001605 4.919218 3.920746 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395215 4.393312 3.715560 2.709083 37 H 5.579846 6.384205 7.203224 7.608189 7.135640 38 H 7.262639 7.902399 8.425957 8.776089 8.434432 39 H 9.230051 9.676635 9.957064 10.306623 10.140543 40 H 8.130069 8.300101 7.946977 7.990534 8.072024 41 H 5.773661 6.113706 5.893163 5.864587 5.763499 42 H 4.309150 5.251117 5.278715 4.281635 2.975030 43 H 4.676245 5.872685 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295446 7.319365 9.048544 9.453893 10.879169 33 H 5.003014 6.456215 8.792540 8.603234 9.779522 34 H 2.953478 3.063031 4.299728 4.663297 5.987357 35 H 4.923417 5.325351 6.754661 6.300164 6.963829 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931802 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953960 6.157769 5.889765 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485941 6.219239 7.373019 43 H 3.082915 4.120039 6.095583 6.159886 7.451863 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912833 13.227971 13.598340 12.712988 11.340647 33 H 11.050881 12.175500 12.169780 11.034503 9.786394 34 H 6.960540 8.219200 8.620561 7.867097 6.541913 35 H 8.145429 8.963258 8.751266 7.671504 6.704280 36 H 6.255148 7.325409 7.327909 6.258898 4.971223 37 H 2.922554 4.252529 5.282346 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736076 9.783908 8.717538 7.449434 43 H 8.518504 9.747291 10.032387 9.151077 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006965 5.504094 6.080881 0.000000 35 H 9.853126 7.879717 6.995922 4.191210 0.000000 36 H 8.646046 6.865144 4.864159 3.963008 5.178559 37 H 6.621965 9.745317 9.770887 5.004840 7.558333 38 H 4.582937 11.781742 11.257362 6.905169 8.589670 39 H 2.675690 14.045567 13.147779 9.024558 9.917499 40 H 2.676309 13.174799 11.220721 8.448205 7.758618 41 H 4.595884 10.705693 8.914612 6.104866 5.946232 42 H 11.092775 5.195701 2.573314 4.785295 6.272447 43 H 11.397373 4.810911 3.530612 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591475 2.279708 0.000000 39 H 8.314146 4.705901 2.453791 0.000000 40 H 6.590737 6.321170 4.956572 4.303199 0.000000 41 H 4.194838 4.776305 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824403 10.690180 8.997795 43 H 3.227705 6.971434 8.519136 10.597566 9.609823 41 42 43 41 H 0.000000 42 H 6.657783 0.000000 43 H 7.235672 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796325893 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454844047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000003 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2341 1465. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3230 3119. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001299 -0.000000211 -0.000000109 2 9 -0.000000247 -0.000001656 0.000000047 3 9 -0.000001169 0.000001159 0.000000101 4 8 0.000001062 0.000000703 -0.000000171 5 1 0.000001245 0.000000790 -0.000000070 6 7 0.000000097 0.000001997 0.000000004 7 7 0.000000844 0.000001366 -0.000000065 8 7 0.000000232 0.000001745 -0.000000043 9 7 0.000000032 -0.000000119 -0.000000072 10 7 -0.000000836 -0.000001973 0.000000229 11 6 0.000000595 0.000001738 -0.000000034 12 6 -0.000000188 0.000002118 -0.000000070 13 6 0.000000268 0.000001671 -0.000000018 14 6 0.000000400 0.000000790 -0.000000058 15 6 -0.000000282 0.000000283 0.000000107 16 6 0.000000016 -0.000000506 0.000000005 17 6 -0.000000466 -0.000001003 0.000000020 18 6 -0.000001284 -0.000000826 0.000000105 19 6 -0.000001516 -0.000000151 0.000000149 20 6 -0.000001029 0.000000384 0.000000044 21 6 0.000000003 0.000000613 -0.000000042 22 6 0.000000561 0.000000033 0.000000008 23 6 0.000001160 -0.000000747 -0.000000100 24 6 0.000000444 -0.000000589 -0.000000054 25 6 0.000000132 -0.000000891 -0.000000035 26 6 0.000000542 -0.000001230 -0.000000024 27 6 0.000000336 -0.000001441 -0.000000025 28 6 -0.000000401 -0.000001403 0.000000129 29 6 -0.000000920 -0.000001129 0.000000148 30 6 -0.000000546 -0.000000747 0.000000102 31 6 -0.000000834 -0.000001770 -0.000000199 32 1 0.000001004 0.000001465 -0.000000095 33 1 -0.000000720 0.000002376 0.000000054 34 1 0.000000599 -0.000000624 -0.000000034 35 1 -0.000001644 -0.000001343 0.000000153 36 1 -0.000000422 0.000000903 0.000000035 37 1 0.000001645 -0.000001056 -0.000000139 38 1 0.000001235 -0.000001283 -0.000000107 39 1 0.000000724 -0.000001785 -0.000000066 40 1 -0.000001420 -0.000001046 0.000000151 41 1 -0.000000909 -0.000000536 0.000000100 42 1 -0.000000307 0.000001899 0.000000011 43 1 0.000000666 0.000002033 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 RMS 0.000000882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000061 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 124 223 DE= -2.68D-11 DEPred=-9.74D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-7.64752205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 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0.00000 0.00000 2.10259 A63 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00000 0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 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1.28509 D78 -1.87336 -0.00000 0.00000 -0.00000 -0.00000 -1.87336 D79 -2.66926 -0.00000 0.00000 -0.00001 -0.00001 -2.66927 D80 0.45546 -0.00000 0.00000 -0.00000 -0.00000 0.45546 D81 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12201 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95251 -0.00000 0.00000 -0.00000 -0.00000 -2.95251 D86 0.18969 -0.00000 0.00000 -0.00001 -0.00001 0.18969 D87 0.19964 -0.00000 0.00000 -0.00001 -0.00001 0.19963 D88 -2.94135 -0.00000 0.00000 -0.00001 -0.00001 -2.94136 D89 -3.13200 -0.00000 0.00000 -0.00001 -0.00001 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.167431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727202 5.241092 7.313612 2 9 0 -1.081355 8.017123 3.886877 3 9 0 3.942446 9.708330 4.066152 4 8 0 3.113873 5.632730 4.849611 5 1 0 3.282136 5.418397 3.910322 6 7 0 5.206248 7.486952 0.927406 7 7 0 4.349420 6.049177 2.434150 8 7 0 4.957291 7.084209 3.061994 9 7 0 2.067181 7.504673 8.473890 10 7 0 -0.540553 9.411103 15.373834 11 6 0 4.522826 6.339693 1.157288 12 6 0 5.457087 7.928645 2.149191 13 6 0 4.960866 7.154026 4.513252 14 6 0 3.562653 6.916480 5.054001 15 6 0 2.450273 8.030522 4.955645 16 6 0 1.092426 7.559608 4.617331 17 6 0 0.153114 8.435542 4.211280 18 6 0 0.395678 9.854122 4.353554 19 6 0 1.685388 10.264647 4.333154 20 6 0 2.693465 9.394602 4.472762 21 6 0 3.119541 7.537867 6.307041 22 6 0 2.338256 6.871697 7.369262 23 6 0 1.066912 5.465433 8.879548 24 6 0 1.345998 6.720204 9.346119 25 6 0 0.942462 7.281832 10.650003 26 6 0 0.409292 6.470511 11.659563 27 6 0 0.024131 7.012985 12.874864 28 6 0 0.174538 8.386490 13.099253 29 6 0 0.712723 9.206913 12.101784 30 6 0 1.092274 8.653150 10.889204 31 6 0 -0.220846 8.953115 14.357206 32 1 0 4.143349 5.700725 0.373300 33 1 0 5.982897 8.833429 2.414374 34 1 0 0.856112 6.508065 4.713481 35 1 0 -0.443191 10.491864 4.627492 36 1 0 3.765439 8.310124 6.711939 37 1 0 0.508849 4.673443 9.356966 38 1 0 0.301147 5.402509 11.506938 39 1 0 -0.386386 6.377578 13.651146 40 1 0 0.829868 10.270145 12.277769 41 1 0 1.509419 9.282301 10.112213 42 1 0 5.360753 8.120045 4.807273 43 1 0 5.603799 6.363901 4.908955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228466 0.000000 3 F 5.950590 5.303858 0.000000 4 O 2.854389 4.920582 4.232122 0.000000 5 H 3.745883 5.078778 4.343250 0.978016 0.000000 6 N 7.611260 6.969469 4.047646 4.816624 4.108396 7 N 5.598051 5.956220 4.027215 2.744897 1.927709 8 N 5.648611 6.165712 2.987348 2.949670 2.510126 9 N 2.566248 5.587179 5.272654 4.211310 5.162831 10 N 9.354084 11.583861 12.167551 11.763936 12.726616 11 C 6.850019 6.455329 4.488434 4.014747 3.157102 12 C 6.914205 6.765990 3.022607 4.249018 3.759434 13 C 4.685928 6.135611 2.785955 2.416374 2.488789 14 C 3.358817 4.913289 2.985718 1.375207 1.905504 15 C 3.723407 3.689830 2.415123 2.490184 2.933922 16 C 3.612255 2.338420 3.611568 2.802332 3.143164 17 C 4.723000 1.343215 4.000012 4.126660 4.357123 18 C 5.640474 2.402910 3.561379 5.045276 5.310720 19 C 5.841317 3.592408 2.339892 4.874624 5.120013 20 C 5.124035 4.060786 1.350449 3.804003 4.058705 21 C 2.868269 4.871797 3.226401 2.398683 3.203569 22 C 1.742228 5.013258 4.640092 2.912947 3.868754 23 C 1.714196 6.004410 7.031333 4.523099 5.440830 24 C 2.542474 6.113704 6.599128 4.952430 5.915338 25 C 3.988977 7.097631 7.631179 6.409298 7.373586 26 C 4.704854 8.064037 8.979228 7.375098 8.331321 27 C 6.080097 9.111218 10.010568 8.709551 9.670590 28 C 6.765940 9.304923 9.876301 9.180386 10.144122 29 C 6.299484 8.492292 8.674902 8.434117 9.383752 30 C 4.982984 7.359469 7.469333 7.048864 7.997745 31 C 8.196720 10.547244 11.126956 10.608472 11.571625 32 H 7.363217 6.708834 5.453294 4.593671 3.651290 33 H 7.417436 7.262113 2.767175 4.940258 4.603739 34 H 3.020711 2.591199 4.492904 2.425330 2.778135 35 H 6.284620 2.660847 4.490306 6.026046 6.335019 36 H 3.733012 5.617672 2.997749 3.325844 4.055209 37 H 2.445793 6.605363 8.070464 5.293640 6.157273 38 H 4.432118 8.173913 9.336191 7.230797 8.160584 39 H 6.776666 9.925324 11.031991 9.501244 10.452835 40 H 7.123162 8.895839 8.799684 9.049852 9.978339 41 H 4.920464 6.860583 6.531155 6.602168 7.519025 42 H 5.269990 6.508339 2.254662 3.352163 3.524780 43 H 4.697987 6.961974 3.828265 2.595740 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173339 6.618576 6.149645 0.000000 10 N 15.666121 14.235512 13.682913 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805128 15.400699 12 C 1.323167 2.200120 1.340179 7.188396 14.596594 13 C 3.609618 2.432534 1.452941 4.917623 12.381932 14 C 4.478351 2.869640 2.437465 3.778631 11.382372 15 C 4.910965 3.726987 3.281244 3.577893 10.926559 16 C 5.526695 4.201869 4.193120 3.978217 11.036168 17 C 6.100640 5.144115 5.121237 4.764453 11.226554 18 C 6.362669 5.813243 5.490797 5.029016 11.068847 19 C 5.631266 5.336054 4.736706 4.990883 11.295130 20 C 4.745815 4.253234 3.528894 4.469126 11.370686 21 C 5.770390 4.327596 3.756788 2.409107 9.955503 22 C 7.078236 5.392277 5.045499 1.301669 8.877460 23 C 9.190060 7.256636 7.183273 2.307292 7.767110 24 C 9.293232 7.566118 7.257007 1.377055 6.865374 25 C 10.618419 8.979256 8.586954 2.459699 5.389593 26 C 11.799285 10.040437 9.745722 3.737191 4.831676 27 C 13.031528 11.342202 10.983330 4.876923 3.509229 28 C 13.201558 11.689188 11.194518 5.074809 2.595169 29 C 12.166214 10.800927 10.209801 4.230106 3.509801 30 C 10.840766 9.427493 8.869337 2.846609 4.832445 31 C 14.558932 13.095017 12.565338 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554780 16.146884 33 H 2.151106 3.228110 2.128626 7.335950 14.520217 34 H 5.849467 4.196323 4.458589 4.074382 11.136490 35 H 7.391637 6.893283 6.574808 5.479056 10.800990 36 H 6.017836 4.873642 4.030567 2.576297 9.735613 37 H 10.051809 8.035422 8.076329 3.350236 7.729771 38 H 11.846156 9.956012 9.789018 4.091131 5.632953 39 H 13.942806 12.180177 11.882102 5.839034 3.491947 40 H 12.479166 11.273893 10.588499 4.862949 3.493083 41 H 10.062331 8.801781 8.150154 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171461 43 H 4.155962 2.792342 2.085205 5.149543 12.512082 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054502 3.612655 1.517840 0.000000 15 C 4.645632 4.114304 2.695744 1.577388 0.000000 16 C 5.022722 5.027741 3.891036 2.589656 1.476470 17 C 5.728336 5.713256 4.984772 3.826577 2.448481 18 C 6.292907 5.846755 5.306314 4.376083 2.812364 19 C 5.791584 4.944928 4.520747 3.905633 2.442101 20 C 4.865326 3.896873 3.187935 2.689687 1.467322 21 C 5.470355 4.785869 2.599133 1.467167 1.586473 22 C 6.606360 6.171984 3.887748 2.619464 2.679733 23 C 8.505349 8.404686 6.089233 4.792606 4.887778 24 C 8.791699 8.375987 6.050791 4.834704 4.713026 25 C 10.189125 9.646969 7.336458 6.189840 5.937991 26 C 11.279896 10.865245 8.500222 7.333214 7.179258 27 C 12.569532 12.058005 9.711220 8.584658 8.344792 28 C 12.872743 12.166298 9.906933 8.852477 8.463098 29 C 11.938167 11.099418 8.935709 7.939738 7.447837 30 C 10.575016 9.796138 7.606980 6.570266 6.118737 31 C 14.267804 13.502744 11.268997 10.247555 9.817097 32 H 1.080241 3.137408 4.463141 4.870753 5.412241 33 H 3.151316 1.079551 2.875801 4.062007 4.425173 34 H 5.110738 5.455511 4.160092 2.758282 2.217626 35 H 7.344669 6.893863 6.352799 5.386285 3.812876 36 H 5.942253 4.881174 2.756779 2.175344 2.211878 37 H 9.280254 9.329170 7.031025 5.733450 5.866066 38 H 11.216779 10.978730 8.584430 7.387147 7.378660 39 H 13.423796 12.994113 10.615889 9.476088 9.294654 40 H 12.359267 11.379010 9.330759 8.420096 7.826565 41 H 9.895971 8.990338 6.913060 5.949655 5.389095 42 H 4.146584 2.666704 1.086070 2.177752 2.915634 43 H 3.904368 3.175885 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741353 4.074380 3.659010 2.644538 22 C 3.098135 4.146482 4.665079 4.599598 3.857582 23 C 4.748969 5.607968 6.340013 6.639628 6.124035 24 C 4.809400 5.543639 5.970784 6.148828 5.719937 25 C 6.040925 6.588723 6.823556 7.025077 6.759298 26 C 7.158619 7.707392 8.051508 8.348662 8.088131 27 C 8.344273 8.780546 8.990152 9.289450 9.131963 28 C 8.571421 8.888135 8.870745 9.091460 9.043099 29 C 7.672993 7.947845 7.781676 7.900411 7.884196 30 C 6.366492 6.747151 6.681490 6.777205 6.654644 31 C 9.926314 10.166000 10.063050 10.287637 10.314570 32 H 5.547557 6.175054 6.865724 6.523144 5.705479 33 H 5.512926 6.113391 6.001604 4.919216 3.920745 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395215 4.393313 3.715561 2.709083 37 H 5.579843 6.384201 7.203220 7.608186 7.135638 38 H 7.262636 7.902394 8.425954 8.776087 8.434431 39 H 9.230054 9.676640 9.957069 10.306626 10.140545 40 H 8.130083 8.300121 7.946998 7.990548 8.072032 41 H 5.773671 6.113721 5.893179 5.864597 5.763504 42 H 4.309151 5.251119 5.278717 4.281637 2.975032 43 H 4.676244 5.872684 6.294016 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950448 3.765428 2.422063 30 C 5.133214 4.137153 3.768408 2.486316 1.400062 31 C 8.829851 7.727397 6.620195 5.705426 4.229637 32 H 6.295440 7.319360 9.048540 9.453888 10.879164 33 H 5.003013 6.456215 8.792541 8.603234 9.779520 34 H 2.953478 3.063030 4.299724 4.663295 5.987358 35 H 4.923417 5.325351 6.754657 6.300163 6.963834 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288246 4.840319 2.737432 2.738097 2.162748 39 H 8.220322 6.865122 5.070724 4.653151 3.404464 40 H 6.953958 6.157769 5.889766 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485943 6.219239 7.373017 43 H 3.082918 4.120042 6.095589 6.159890 7.451865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912829 13.227966 13.598334 12.712982 11.340640 33 H 11.050881 12.175498 12.169776 11.034498 9.786391 34 H 6.960539 8.219203 8.620568 7.867106 6.541920 35 H 8.145430 8.963265 8.751281 7.671524 6.704294 36 H 6.255148 7.325408 7.327905 6.258893 4.971220 37 H 2.922554 4.252530 5.282348 5.303579 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736074 9.783903 8.717532 7.449429 43 H 8.518508 9.747293 10.032385 9.151074 7.833129 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458529 4.166984 0.000000 34 H 10.006975 5.504080 6.080882 0.000000 35 H 9.853148 7.879690 6.995921 4.191209 0.000000 36 H 8.646041 6.865138 4.864158 3.963007 5.178559 37 H 6.621967 9.745314 9.770888 5.004836 7.558328 38 H 4.582936 11.781738 11.257363 6.905165 8.589665 39 H 2.675690 14.045563 13.147777 9.024560 9.917505 40 H 2.676309 13.174792 11.220714 8.448217 7.758645 41 H 4.595884 10.705686 8.914607 6.104875 5.946251 42 H 11.092767 5.195700 2.573314 4.785296 6.272449 43 H 11.397368 4.810913 3.530611 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591477 2.279706 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590731 6.321172 4.956572 4.303199 0.000000 41 H 4.194833 4.776307 4.296273 4.955355 2.475330 42 H 2.491768 7.491311 8.824405 10.690178 8.997786 43 H 3.227708 6.971439 8.519142 10.597567 9.609817 41 42 43 41 H 0.000000 42 H 6.657777 0.000000 43 H 7.235669 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643699 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801173774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459691732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000002 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2416 2036. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2458. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3419 2683. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001401 -0.000000352 -0.000000101 2 9 -0.000000263 -0.000001662 0.000000025 3 9 -0.000001225 0.000001146 0.000000097 4 8 0.000001113 0.000000556 0.000000009 5 1 0.000001150 0.000000800 -0.000000159 6 7 -0.000000163 0.000002116 -0.000000065 7 7 0.000000849 0.000001554 -0.000000141 8 7 0.000000273 0.000001812 -0.000000028 9 7 0.000000114 -0.000000142 0.000000086 10 7 -0.000001148 -0.000001925 -0.000000005 11 6 0.000000871 0.000001462 -0.000000112 12 6 -0.000000137 0.000001971 0.000000031 13 6 0.000000183 0.000001739 -0.000000041 14 6 0.000000297 0.000000916 -0.000000015 15 6 -0.000000192 0.000000261 -0.000000077 16 6 -0.000000009 -0.000000442 -0.000000000 17 6 -0.000000497 -0.000000978 0.000000095 18 6 -0.000001284 -0.000000869 0.000000142 19 6 -0.000001516 -0.000000087 0.000000129 20 6 -0.000001025 0.000000429 0.000000170 21 6 0.000000026 0.000000521 0.000000002 22 6 0.000000185 0.000000130 -0.000000105 23 6 0.000001186 -0.000000672 -0.000000146 24 6 0.000000588 -0.000000604 -0.000000014 25 6 0.000000256 -0.000000863 0.000000017 26 6 0.000000765 -0.000001250 -0.000000075 27 6 0.000000354 -0.000001572 0.000000004 28 6 -0.000000436 -0.000001467 -0.000000031 29 6 -0.000000847 -0.000001020 0.000000041 30 6 -0.000000618 -0.000000864 0.000000011 31 6 -0.000000623 -0.000001693 0.000000338 32 1 0.000001054 0.000001437 -0.000000108 33 1 -0.000000716 0.000002357 0.000000053 34 1 0.000000597 -0.000000604 -0.000000072 35 1 -0.000001621 -0.000001349 0.000000174 36 1 -0.000000391 0.000000903 0.000000031 37 1 0.000001632 -0.000001043 -0.000000159 38 1 0.000001251 -0.000001272 -0.000000105 39 1 0.000000689 -0.000001772 -0.000000046 40 1 -0.000001543 -0.000001010 0.000000133 41 1 -0.000000964 -0.000000530 0.000000083 42 1 -0.000000306 0.000001897 0.000000021 43 1 0.000000689 0.000002034 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000073 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= 8.64D-12 DEPred=-9.17D-12 R=-9.42D-01 Trust test=-9.42D-01 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.09445640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873141D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 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0.00000 0.00001 0.00001 1.28510 D78 -1.87336 0.00000 0.00000 0.00000 0.00000 -1.87336 D79 -2.66927 0.00000 0.00000 0.00001 0.00001 -2.66926 D80 0.45546 0.00000 0.00000 0.00000 0.00000 0.45547 D81 0.00735 -0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12201 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95251 0.00000 0.00000 0.00000 0.00000 -2.95251 D86 0.18969 0.00000 0.00000 0.00001 0.00001 0.18969 D87 0.19963 0.00000 0.00000 0.00001 0.00001 0.19964 D88 -2.94136 0.00000 0.00000 0.00001 0.00001 -2.94134 D89 -3.13200 0.00000 0.00000 0.00001 0.00001 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00001 -0.00001 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00001 0.00001 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.352737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727211 5.241090 7.313614 2 9 0 -1.081359 8.017142 3.886893 3 9 0 3.942448 9.708333 4.066153 4 8 0 3.113867 5.632732 4.849608 5 1 0 3.282127 5.418398 3.910318 6 7 0 5.206245 7.486941 0.927399 7 7 0 4.349423 6.049167 2.434146 8 7 0 4.957288 7.084204 3.061988 9 7 0 2.067190 7.504671 8.473892 10 7 0 -0.540593 9.411107 15.373817 11 6 0 4.522830 6.339678 1.157284 12 6 0 5.457083 7.928638 2.149183 13 6 0 4.960863 7.154025 4.513246 14 6 0 3.562651 6.916481 5.053997 15 6 0 2.450273 8.030527 4.955648 16 6 0 1.092423 7.559618 4.617338 17 6 0 0.153113 8.435556 4.211293 18 6 0 0.395681 9.854135 4.353570 19 6 0 1.685393 10.264656 4.333166 20 6 0 2.693468 9.394608 4.472768 21 6 0 3.119544 7.537867 6.307040 22 6 0 2.338262 6.871696 7.369263 23 6 0 1.066924 5.465430 8.879551 24 6 0 1.346011 6.720201 9.346122 25 6 0 0.942472 7.281828 10.650005 26 6 0 0.409308 6.470507 11.659567 27 6 0 0.024137 7.012982 12.874864 28 6 0 0.174530 8.386489 13.099249 29 6 0 0.712712 9.206913 12.101779 30 6 0 1.092272 8.653148 10.889202 31 6 0 -0.220869 8.953116 14.357196 32 1 0 4.143356 5.700706 0.373297 33 1 0 5.982889 8.833424 2.414363 34 1 0 0.856108 6.508076 4.713485 35 1 0 -0.443185 10.491879 4.627514 36 1 0 3.765446 8.310121 6.711937 37 1 0 0.508862 4.673439 9.356969 38 1 0 0.301171 5.402503 11.506945 39 1 0 -0.386379 6.377574 13.651148 40 1 0 0.829845 10.270147 12.277759 41 1 0 1.509412 9.282300 10.112209 42 1 0 5.360751 8.120043 4.807264 43 1 0 5.603796 6.363900 4.908950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228475 0.000000 3 F 5.950591 5.303857 0.000000 4 O 2.854386 4.920585 4.232124 0.000000 5 H 3.745881 5.078782 4.343253 0.978016 0.000000 6 N 7.611259 6.969483 4.047659 4.816624 4.108395 7 N 5.598052 5.956239 4.027228 2.744899 1.927711 8 N 5.648609 6.165719 2.987357 2.949670 2.510126 9 N 2.566248 5.587177 5.272654 4.211309 5.162830 10 N 9.354083 11.583825 12.167550 11.763935 12.726615 11 C 6.850020 6.455353 4.488451 4.014749 3.157103 12 C 6.914203 6.765995 3.022616 4.249017 3.759433 13 C 4.685924 6.135613 2.785956 2.416375 2.488790 14 C 3.358816 4.913290 2.985719 1.375207 1.905505 15 C 3.723410 3.689830 2.415123 2.490185 2.933924 16 C 3.612262 2.338420 3.611567 2.802334 3.143168 17 C 4.723007 1.343215 4.000011 4.126662 4.357127 18 C 5.640480 2.402911 3.561379 5.045278 5.310725 19 C 5.841322 3.592408 2.339891 4.874625 5.120017 20 C 5.124038 4.060786 1.350449 3.804005 4.058708 21 C 2.868269 4.871797 3.226402 2.398683 3.203569 22 C 1.742228 5.013258 4.640092 2.912946 3.868753 23 C 1.714196 6.004414 7.031334 4.523097 5.440828 24 C 2.542474 6.113704 6.599129 4.952428 5.915336 25 C 3.988977 7.097624 7.631179 6.409296 7.373584 26 C 4.704854 8.064034 8.979228 7.375097 8.331319 27 C 6.080096 9.111207 10.010568 8.709550 9.670589 28 C 6.765939 9.304901 9.876300 9.180384 10.144120 29 C 6.299484 8.492267 8.674901 8.434115 9.383750 30 C 4.982983 7.359450 7.469332 7.048862 7.997743 31 C 8.196720 10.547215 11.126956 10.608471 11.571624 32 H 7.363220 6.708866 5.453313 4.593673 3.651292 33 H 7.417433 7.262112 2.767178 4.940257 4.603738 34 H 3.020719 2.591199 4.492904 2.425332 2.778137 35 H 6.284627 2.660847 4.490306 6.026047 6.335023 36 H 3.733011 5.617672 2.997750 3.325843 4.055210 37 H 2.445793 6.605368 8.070465 5.293637 6.157270 38 H 4.432119 8.173918 9.336191 7.230796 8.160582 39 H 6.776666 9.925314 11.031991 9.501243 10.452833 40 H 7.123161 8.895806 8.799683 9.049851 9.978338 41 H 4.920463 6.860561 6.531154 6.602166 7.519023 42 H 5.269988 6.508337 2.254660 3.352163 3.524780 43 H 4.697981 6.961976 3.828265 2.595742 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173343 6.618580 6.149647 0.000000 10 N 15.666128 14.235518 13.682920 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805135 15.400706 12 C 1.323167 2.200120 1.340179 7.188398 14.596602 13 C 3.609618 2.432535 1.452941 4.917623 12.381941 14 C 4.478353 2.869645 2.437466 3.778630 11.382375 15 C 4.910973 3.726999 3.281249 3.577893 10.926552 16 C 5.526705 4.201884 4.193126 3.978215 11.036150 17 C 6.100654 5.144135 5.121245 4.764451 11.226526 18 C 6.362687 5.813264 5.490806 5.029013 11.068818 19 C 5.631284 5.336074 4.736715 4.990881 11.295111 20 C 4.745829 4.253251 3.528902 4.469125 11.370677 21 C 5.770395 4.327601 3.756790 2.409107 9.955505 22 C 7.078239 5.392281 5.045500 1.301669 8.877461 23 C 9.190060 7.256637 7.183271 2.307292 7.767109 24 C 9.293235 7.566121 7.257008 1.377055 6.865374 25 C 10.618423 8.979259 8.586955 2.459699 5.389593 26 C 11.799288 10.040439 9.745723 3.737191 4.831676 27 C 13.031532 11.342205 10.983332 4.876923 3.509229 28 C 13.201564 11.689192 11.194522 5.074810 2.595169 29 C 12.166221 10.800933 10.209806 4.230107 3.509801 30 C 10.840772 9.427498 8.869341 2.846610 4.832445 31 C 14.558939 13.095022 12.565344 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554788 16.146890 33 H 2.151106 3.228110 2.128626 7.335951 14.520227 34 H 5.849472 4.196335 4.458592 4.074381 11.136474 35 H 7.391655 6.893304 6.574817 5.479052 10.800953 36 H 6.017841 4.873647 4.030569 2.576297 9.735621 37 H 10.051809 8.035422 8.076327 3.350236 7.729768 38 H 11.846157 9.956013 9.789016 4.091130 5.632954 39 H 13.942809 12.180180 11.882104 5.839035 3.491947 40 H 12.479175 11.273900 10.588506 4.862950 3.493082 41 H 10.062338 8.801787 8.150159 2.480961 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171473 43 H 4.155961 2.792340 2.085204 5.149539 12.512092 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612656 1.517840 0.000000 15 C 4.645646 4.114308 2.695744 1.577388 0.000000 16 C 5.022740 5.027745 3.891037 2.589657 1.476470 17 C 5.728359 5.713262 4.984774 3.826577 2.448481 18 C 6.292933 5.846764 5.306315 4.376083 2.812364 19 C 5.791608 4.944938 4.520748 3.905633 2.442102 20 C 4.865346 3.896882 3.187936 2.689687 1.467322 21 C 5.470361 4.785872 2.599132 1.467167 1.586473 22 C 6.606365 6.171985 3.887747 2.619463 2.679733 23 C 8.505351 8.404686 6.089231 4.792605 4.887780 24 C 8.791704 8.375988 6.050790 4.834703 4.713026 25 C 10.189130 9.646971 7.336458 6.189840 5.937990 26 C 11.279900 10.865247 8.500221 7.333213 7.179257 27 C 12.569537 12.058009 9.711221 8.584658 8.344790 28 C 12.872749 12.166304 9.906938 8.852478 8.463094 29 C 11.938174 11.099424 8.935714 7.939739 7.447832 30 C 10.575022 9.796144 7.606983 6.570266 6.118733 31 C 14.267811 13.502751 11.269004 10.247557 9.817092 32 H 1.080241 3.137408 4.463141 4.870758 5.412258 33 H 3.151316 1.079551 2.875800 4.062006 4.425172 34 H 5.110751 5.455513 4.160092 2.758282 2.217626 35 H 7.344696 6.893873 6.352799 5.386286 3.812876 36 H 5.942259 4.881177 2.756778 2.175344 2.211878 37 H 9.280255 9.329169 7.031022 5.733448 5.866067 38 H 11.216782 10.978730 8.584427 7.387146 7.378662 39 H 13.423800 12.994116 10.615890 9.476088 9.294653 40 H 12.359275 11.379018 9.330766 8.420097 7.826557 41 H 9.895979 8.990345 6.913065 5.949655 5.389089 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904366 3.175885 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741353 4.074380 3.659009 2.644538 22 C 3.098135 4.146482 4.665079 4.599598 3.857581 23 C 4.748972 5.607971 6.340016 6.639630 6.124036 24 C 4.809400 5.543638 5.970783 6.148827 5.719937 25 C 6.040921 6.588717 6.823550 7.025073 6.759296 26 C 7.158618 7.707389 8.051504 8.348660 8.088129 27 C 8.344267 8.780537 8.990142 9.289444 9.131959 28 C 8.571410 8.888117 8.870726 9.091448 9.043092 29 C 7.672980 7.947824 7.781654 7.900397 7.884188 30 C 6.366482 6.747135 6.681473 6.777194 6.654638 31 C 9.926299 10.165977 10.063026 10.287621 10.314562 32 H 5.547579 6.175084 6.865757 6.523174 5.705502 33 H 5.512924 6.113391 6.001605 4.919218 3.920746 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395215 4.393312 3.715560 2.709082 37 H 5.579846 6.384204 7.203222 7.608188 7.135640 38 H 7.262639 7.902397 8.425956 8.776087 8.434431 39 H 9.230049 9.676632 9.957060 10.306620 10.140542 40 H 8.130065 8.300094 7.946970 7.990529 8.072022 41 H 5.773658 6.113701 5.893158 5.864583 5.763497 42 H 4.309149 5.251117 5.278715 4.281634 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295448 7.319366 9.048544 9.453894 10.879170 33 H 5.003014 6.456215 8.792539 8.603234 9.779522 34 H 2.953478 3.063031 4.299728 4.663296 5.987356 35 H 4.923416 5.325350 6.754660 6.300162 6.963826 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373019 43 H 3.082915 4.120038 6.095583 6.159886 7.451863 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912834 13.227971 13.598341 12.712990 11.340648 33 H 11.050882 12.175501 12.169781 11.034505 9.786395 34 H 6.960539 8.219198 8.620558 7.867095 6.541910 35 H 8.145425 8.963253 8.751259 7.671497 6.704274 36 H 6.255149 7.325410 7.327910 6.258899 4.971224 37 H 2.922554 4.252529 5.282346 5.303576 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736078 9.783910 8.717540 7.449435 43 H 8.518504 9.747292 10.032388 9.151078 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458537 4.166984 0.000000 34 H 10.006961 5.504097 6.080880 0.000000 35 H 9.853118 7.879724 6.995922 4.191210 0.000000 36 H 8.646048 6.865146 4.864159 3.963008 5.178558 37 H 6.621965 9.745316 9.770887 5.004839 7.558331 38 H 4.582937 11.781742 11.257362 6.905169 8.589667 39 H 2.675690 14.045568 13.147780 9.024556 9.917494 40 H 2.676309 13.174801 11.220723 8.448202 7.758609 41 H 4.595884 10.705695 8.914613 6.104863 5.946226 42 H 11.092777 5.195701 2.573314 4.785295 6.272446 43 H 11.397374 4.810910 3.530612 4.753897 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591475 2.279708 0.000000 39 H 8.314146 4.705901 2.453791 0.000000 40 H 6.590738 6.321169 4.956572 4.303199 0.000000 41 H 4.194839 4.776305 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824404 10.690181 8.997797 43 H 3.227704 6.971434 8.519135 10.597567 9.609825 41 42 43 41 H 0.000000 42 H 6.657785 0.000000 43 H 7.235672 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795437114 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8453955307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000001 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001211 -0.000000158 -0.000000147 2 9 -0.000000246 -0.000001657 0.000000048 3 9 -0.000001160 0.000001145 0.000000107 4 8 0.000001053 0.000000739 -0.000000240 5 1 0.000001266 0.000000759 -0.000000072 6 7 0.000000285 0.000001885 0.000000038 7 7 0.000000814 0.000001354 -0.000000035 8 7 0.000000254 0.000001708 -0.000000054 9 7 -0.000000014 -0.000000127 -0.000000114 10 7 -0.000000805 -0.000001985 0.000000233 11 6 0.000000448 0.000001799 -0.000000020 12 6 -0.000000300 0.000002242 -0.000000031 13 6 0.000000288 0.000001630 -0.000000021 14 6 0.000000456 0.000000859 -0.000000077 15 6 -0.000000329 0.000000239 0.000000140 16 6 0.000000026 -0.000000520 0.000000000 17 6 -0.000000465 -0.000000999 0.000000006 18 6 -0.000001279 -0.000000836 0.000000111 19 6 -0.000001498 -0.000000196 0.000000164 20 6 -0.000001026 0.000000424 -0.000000012 21 6 0.000000019 0.000000614 -0.000000009 22 6 0.000000655 0.000000010 0.000000039 23 6 0.000001218 -0.000000773 -0.000000059 24 6 0.000000386 -0.000000560 -0.000000073 25 6 0.000000108 -0.000000895 -0.000000043 26 6 0.000000512 -0.000001209 -0.000000017 27 6 0.000000352 -0.000001425 -0.000000045 28 6 -0.000000404 -0.000001395 0.000000149 29 6 -0.000000939 -0.000001162 0.000000153 30 6 -0.000000539 -0.000000736 0.000000115 31 6 -0.000000841 -0.000001766 -0.000000224 32 1 0.000001004 0.000001459 -0.000000108 33 1 -0.000000715 0.000002391 0.000000044 34 1 0.000000595 -0.000000633 -0.000000027 35 1 -0.000001649 -0.000001332 0.000000155 36 1 -0.000000417 0.000000910 0.000000028 37 1 0.000001658 -0.000001069 -0.000000125 38 1 0.000001242 -0.000001296 -0.000000106 39 1 0.000000734 -0.000001789 -0.000000058 40 1 -0.000001409 -0.000001044 0.000000155 41 1 -0.000000907 -0.000000535 0.000000095 42 1 -0.000000306 0.000001903 0.000000004 43 1 0.000000666 0.000002026 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000079 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 1.32D-11 DEPred=-1.35D-11 R=-9.75D-01 Trust test=-9.75D-01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.30877581D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27723 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 0.00000 0.00000 2.11320 A26 2.02370 -0.00000 0.00000 -0.00000 -0.00000 2.02370 A27 2.16543 -0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95360 0.00000 0.00000 -0.00000 -0.00000 1.95360 A29 2.07614 -0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09783 0.00000 0.00000 -0.00000 -0.00000 2.09783 A32 2.08339 -0.00000 0.00000 0.00000 0.00000 2.08339 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10727 -0.00000 0.00000 -0.00000 -0.00000 2.10727 A35 2.07541 0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A37 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A38 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A39 2.16546 0.00000 0.00000 0.00000 0.00000 2.16546 A40 2.11614 0.00000 0.00000 0.00000 0.00000 2.11614 A41 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 A42 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A43 2.11020 -0.00000 0.00000 -0.00000 -0.00000 2.11020 A44 2.19299 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2.10259 A63 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00001 0.00001 3.14141 D1 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00000 0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00001 -0.00001 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.625935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727200 5.241093 7.313611 2 9 0 -1.081356 8.017122 3.886875 3 9 0 3.942446 9.708329 4.066151 4 8 0 3.113873 5.632729 4.849611 5 1 0 3.282136 5.418396 3.910322 6 7 0 5.206251 7.486953 0.927408 7 7 0 4.349420 6.049178 2.434150 8 7 0 4.957291 7.084209 3.061995 9 7 0 2.067178 7.504673 8.473889 10 7 0 -0.540547 9.411102 15.373836 11 6 0 4.522827 6.339695 1.157289 12 6 0 5.457090 7.928645 2.149193 13 6 0 4.960866 7.154026 4.513253 14 6 0 3.562653 6.916480 5.054001 15 6 0 2.450272 8.030521 4.955645 16 6 0 1.092425 7.559607 4.617330 17 6 0 0.153113 8.435541 4.211278 18 6 0 0.395677 9.854121 4.353553 19 6 0 1.685387 10.264646 4.333152 20 6 0 2.693465 9.394602 4.472761 21 6 0 3.119539 7.537867 6.307040 22 6 0 2.338255 6.871697 7.369262 23 6 0 1.066910 5.465434 8.879547 24 6 0 1.345996 6.720205 9.346118 25 6 0 0.942460 7.281832 10.650002 26 6 0 0.409292 6.470511 11.659563 27 6 0 0.024133 7.012985 12.874864 28 6 0 0.174539 8.386490 13.099254 29 6 0 0.712723 9.206914 12.101784 30 6 0 1.092273 8.653150 10.889204 31 6 0 -0.220842 8.953114 14.357208 32 1 0 4.143349 5.700727 0.373300 33 1 0 5.982900 8.833428 2.414376 34 1 0 0.856112 6.508064 4.713480 35 1 0 -0.443192 10.491863 4.627491 36 1 0 3.765438 8.310124 6.711938 37 1 0 0.508847 4.673443 9.356965 38 1 0 0.301146 5.402509 11.506938 39 1 0 -0.386384 6.377577 13.651148 40 1 0 0.829868 10.270145 12.277769 41 1 0 1.509417 9.282301 10.112212 42 1 0 5.360752 8.120045 4.807274 43 1 0 5.603799 6.363901 4.908956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228464 0.000000 3 F 5.950590 5.303858 0.000000 4 O 2.854390 4.920582 4.232122 0.000000 5 H 3.745884 5.078778 4.343249 0.978016 0.000000 6 N 7.611260 6.969471 4.047645 4.816624 4.108396 7 N 5.598052 5.956218 4.027212 2.744896 1.927709 8 N 5.648611 6.165712 2.987347 2.949670 2.510126 9 N 2.566248 5.587179 5.272654 4.211310 5.162831 10 N 9.354084 11.583865 12.167552 11.763936 12.726617 11 C 6.850019 6.455328 4.488432 4.014747 3.157102 12 C 6.914206 6.765991 3.022606 4.249018 3.759434 13 C 4.685928 6.135612 2.785955 2.416374 2.488789 14 C 3.358817 4.913289 2.985718 1.375207 1.905504 15 C 3.723406 3.689830 2.415123 2.490184 2.933921 16 C 3.612254 2.338420 3.611568 2.802332 3.143164 17 C 4.722999 1.343215 4.000012 4.126659 4.357123 18 C 5.640472 2.402910 3.561380 5.045276 5.310720 19 C 5.841316 3.592408 2.339892 4.874623 5.120013 20 C 5.124035 4.060786 1.350449 3.804003 4.058704 21 C 2.868269 4.871797 3.226401 2.398683 3.203569 22 C 1.742228 5.013257 4.640092 2.912948 3.868755 23 C 1.714196 6.004409 7.031334 4.523100 5.440831 24 C 2.542474 6.113703 6.599129 4.952431 5.915339 25 C 3.988977 7.097631 7.631180 6.409299 7.373586 26 C 4.704854 8.064038 8.979229 7.375099 8.331322 27 C 6.080097 9.111221 10.010569 8.709552 9.670591 28 C 6.765940 9.304925 9.876302 9.180386 10.144122 29 C 6.299484 8.492294 8.674903 8.434117 9.383752 30 C 4.982984 7.359470 7.469333 7.048864 7.997745 31 C 8.196720 10.547248 11.126957 10.608472 11.571626 32 H 7.363217 6.708833 5.453291 4.593671 3.651291 33 H 7.417437 7.262116 2.767177 4.940259 4.603740 34 H 3.020711 2.591199 4.492904 2.425330 2.778135 35 H 6.284618 2.660847 4.490306 6.026046 6.335019 36 H 3.733012 5.617672 2.997750 3.325844 4.055209 37 H 2.445793 6.605363 8.070464 5.293641 6.157273 38 H 4.432118 8.173914 9.336191 7.230798 8.160584 39 H 6.776666 9.925327 11.031992 9.501244 10.452835 40 H 7.123162 8.895841 8.799685 9.049852 9.978339 41 H 4.920464 6.860584 6.531155 6.602168 7.519025 42 H 5.269990 6.508340 2.254663 3.352163 3.524780 43 H 4.697988 6.961974 3.828265 2.595740 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173339 6.618575 6.149645 0.000000 10 N 15.666121 14.235511 13.682912 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805128 15.400699 12 C 1.323167 2.200120 1.340179 7.188396 14.596593 13 C 3.609618 2.432534 1.452941 4.917623 12.381931 14 C 4.478351 2.869640 2.437465 3.778631 11.382372 15 C 4.910965 3.726985 3.281244 3.577893 10.926560 16 C 5.526696 4.201867 4.193120 3.978217 11.036170 17 C 6.100641 5.144113 5.121237 4.764453 11.226557 18 C 6.362670 5.813241 5.490797 5.029015 11.068850 19 C 5.631266 5.336052 4.736705 4.990883 11.295133 20 C 4.745814 4.253232 3.528893 4.469126 11.370688 21 C 5.770391 4.327595 3.756788 2.409107 9.955502 22 C 7.078236 5.392277 5.045499 1.301669 8.877460 23 C 9.190060 7.256636 7.183273 2.307292 7.767111 24 C 9.293232 7.566117 7.257007 1.377055 6.865374 25 C 10.618420 8.979256 8.586954 2.459699 5.389593 26 C 11.799285 10.040437 9.745722 3.737191 4.831676 27 C 13.031528 11.342202 10.983329 4.876923 3.509229 28 C 13.201558 11.689187 11.194517 5.074809 2.595169 29 C 12.166214 10.800926 10.209800 4.230106 3.509801 30 C 10.840766 9.427492 8.869337 2.846609 4.832445 31 C 14.558932 13.095016 12.565337 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554780 16.146884 33 H 2.151106 3.228110 2.128626 7.335950 14.520217 34 H 5.849468 4.196322 4.458589 4.074382 11.136493 35 H 7.391638 6.893281 6.574808 5.479054 10.800993 36 H 6.017836 4.873641 4.030566 2.576297 9.735612 37 H 10.051810 8.035422 8.076329 3.350236 7.729772 38 H 11.846157 9.956012 9.789017 4.091131 5.632953 39 H 13.942806 12.180177 11.882102 5.839034 3.491947 40 H 12.479166 11.273892 10.588498 4.862949 3.493083 41 H 10.062331 8.801780 8.150154 2.480960 5.648330 42 H 3.934214 3.308020 2.069235 4.966928 12.171458 43 H 4.155961 2.792343 2.085205 5.149543 12.512080 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054501 3.612655 1.517839 0.000000 15 C 4.645631 4.114305 2.695744 1.577388 0.000000 16 C 5.022721 5.027742 3.891036 2.589656 1.476470 17 C 5.728335 5.713257 4.984772 3.826577 2.448481 18 C 6.292905 5.846756 5.306314 4.376082 2.812364 19 C 5.791582 4.944929 4.520747 3.905633 2.442101 20 C 4.865324 3.896874 3.187935 2.689687 1.467322 21 C 5.470354 4.785869 2.599133 1.467167 1.586473 22 C 6.606360 6.171984 3.887748 2.619464 2.679733 23 C 8.505349 8.404687 6.089234 4.792606 4.887778 24 C 8.791699 8.375987 6.050791 4.834704 4.713026 25 C 10.189124 9.646969 7.336458 6.189840 5.937991 26 C 11.279896 10.865245 8.500222 7.333214 7.179258 27 C 12.569532 12.058005 9.711219 8.584657 8.344793 28 C 12.872743 12.166298 9.906932 8.852477 8.463099 29 C 11.938167 11.099417 8.935708 7.939738 7.447838 30 C 10.575015 9.796138 7.606979 6.570266 6.118738 31 C 14.267804 13.502744 11.268996 10.247555 9.817098 32 H 1.080241 3.137408 4.463141 4.870752 5.412240 33 H 3.151316 1.079551 2.875801 4.062008 4.425174 34 H 5.110738 5.455512 4.160092 2.758282 2.217626 35 H 7.344668 6.893865 6.352798 5.386285 3.812876 36 H 5.942252 4.881174 2.756779 2.175344 2.211878 37 H 9.280254 9.329171 7.031025 5.733450 5.866066 38 H 11.216780 10.978730 8.584430 7.387147 7.378661 39 H 13.423796 12.994112 10.615888 9.476088 9.294655 40 H 12.359266 11.379010 9.330758 8.420095 7.826565 41 H 9.895970 8.990339 6.913060 5.949655 5.389096 42 H 4.146584 2.666704 1.086070 2.177752 2.915634 43 H 3.904368 3.175884 1.092813 2.119589 3.567147 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741353 4.074380 3.659009 2.644538 22 C 3.098135 4.146482 4.665079 4.599598 3.857582 23 C 4.748969 5.607967 6.340012 6.639628 6.124035 24 C 4.809401 5.543639 5.970783 6.148827 5.719937 25 C 6.040926 6.588724 6.823556 7.025077 6.759299 26 C 7.158620 7.707393 8.051508 8.348663 8.088131 27 C 8.344275 8.780548 8.990153 9.289451 9.131964 28 C 8.571423 8.888137 8.870746 9.091461 9.043100 29 C 7.672995 7.947847 7.781677 7.900412 7.884197 30 C 6.366493 6.747152 6.681490 6.777205 6.654645 31 C 9.926316 10.166003 10.063053 10.287639 10.314571 32 H 5.547555 6.175052 6.865722 6.523141 5.705476 33 H 5.512928 6.113394 6.001607 4.919218 3.920747 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395215 4.393313 3.715561 2.709083 37 H 5.579843 6.384201 7.203219 7.608186 7.135638 38 H 7.262637 7.902395 8.425954 8.776087 8.434431 39 H 9.230056 9.676642 9.957070 10.306628 10.140546 40 H 8.130085 8.300123 7.947000 7.990549 8.072033 41 H 5.773672 6.113721 5.893179 5.864597 5.763505 42 H 4.309151 5.251119 5.278717 4.281637 2.975033 43 H 4.676243 5.872684 6.294016 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889224 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475934 0.000000 26 C 6.093783 4.721073 3.028387 2.508344 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209110 4.270228 2.794424 29 C 6.492884 5.521989 4.950448 3.765428 2.422063 30 C 5.133214 4.137153 3.768408 2.486316 1.400062 31 C 8.829851 7.727397 6.620196 5.705426 4.229637 32 H 6.295439 7.319360 9.048541 9.453888 10.879164 33 H 5.003014 6.456216 8.792542 8.603235 9.779521 34 H 2.953478 3.063030 4.299724 4.663296 5.987359 35 H 4.923416 5.325350 6.754656 6.300162 6.963833 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162748 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953958 6.157769 5.889767 4.632822 3.404749 41 H 4.484961 3.744564 4.035313 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219238 7.373017 43 H 3.082918 4.120042 6.095589 6.159891 7.451865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912829 13.227966 13.598334 12.712981 11.340640 33 H 11.050881 12.175498 12.169775 11.034498 9.786391 34 H 6.960541 8.219205 8.620570 7.867108 6.541921 35 H 8.145430 8.963266 8.751283 7.671525 6.704294 36 H 6.255148 7.325407 7.327905 6.258893 4.971219 37 H 2.922554 4.252531 5.282348 5.303579 4.304208 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147473 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736072 9.783902 8.717531 7.449429 43 H 8.518507 9.747291 10.032383 9.151073 7.833128 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458528 4.166984 0.000000 34 H 10.006977 5.504079 6.080884 0.000000 35 H 9.853150 7.879688 6.995924 4.191209 0.000000 36 H 8.646040 6.865137 4.864158 3.963007 5.178559 37 H 6.621968 9.745315 9.770889 5.004836 7.558327 38 H 4.582936 11.781739 11.257363 6.905166 8.589665 39 H 2.675690 14.045564 13.147776 9.024562 9.917507 40 H 2.676309 13.174791 11.220714 8.448219 7.758646 41 H 4.595884 10.705685 8.914608 6.104876 5.946250 42 H 11.092765 5.195700 2.573314 4.785296 6.272449 43 H 11.397366 4.810914 3.530610 4.753896 7.327032 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591476 2.279706 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590730 6.321172 4.956572 4.303199 0.000000 41 H 4.194833 4.776307 4.296273 4.955355 2.475330 42 H 2.491767 7.491311 8.824404 10.690176 8.997785 43 H 3.227709 6.971440 8.519142 10.597566 9.609816 41 42 43 41 H 0.000000 42 H 6.657777 0.000000 43 H 7.235669 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643699 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801462618 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459980558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000000 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3329 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2743 1275. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001443 -0.000000383 -0.000000091 2 9 -0.000000265 -0.000001661 0.000000025 3 9 -0.000001246 0.000001136 0.000000084 4 8 0.000001121 0.000000527 0.000000044 5 1 0.000001129 0.000000805 -0.000000170 6 7 -0.000000267 0.000002165 -0.000000077 7 7 0.000000898 0.000001560 -0.000000150 8 7 0.000000270 0.000001834 -0.000000010 9 7 0.000000136 -0.000000142 0.000000122 10 7 -0.000001192 -0.000001921 -0.000000038 11 6 0.000000933 0.000001420 -0.000000144 12 6 -0.000000110 0.000001925 0.000000032 13 6 0.000000174 0.000001761 -0.000000045 14 6 0.000000277 0.000000897 -0.000000004 15 6 -0.000000169 0.000000283 -0.000000109 16 6 -0.000000014 -0.000000439 -0.000000004 17 6 -0.000000503 -0.000000967 0.000000109 18 6 -0.000001281 -0.000000881 0.000000146 19 6 -0.000001534 -0.000000048 0.000000115 20 6 -0.000001003 0.000000420 0.000000224 21 6 0.000000022 0.000000519 -0.000000016 22 6 0.000000125 0.000000140 -0.000000122 23 6 0.000001166 -0.000000653 -0.000000156 24 6 0.000000629 -0.000000616 -0.000000006 25 6 0.000000283 -0.000000862 0.000000028 26 6 0.000000802 -0.000001257 -0.000000084 27 6 0.000000340 -0.000001603 0.000000003 28 6 -0.000000440 -0.000001480 -0.000000058 29 6 -0.000000823 -0.000000993 0.000000017 30 6 -0.000000622 -0.000000880 -0.000000001 31 6 -0.000000610 -0.000001672 0.000000421 32 1 0.000001061 0.000001435 -0.000000104 33 1 -0.000000722 0.000002352 0.000000054 34 1 0.000000598 -0.000000599 -0.000000081 35 1 -0.000001617 -0.000001354 0.000000175 36 1 -0.000000393 0.000000907 0.000000036 37 1 0.000001623 -0.000001036 -0.000000168 38 1 0.000001248 -0.000001266 -0.000000106 39 1 0.000000675 -0.000001768 -0.000000046 40 1 -0.000001559 -0.000001006 0.000000132 41 1 -0.000000966 -0.000000530 0.000000087 42 1 -0.000000307 0.000001897 0.000000025 43 1 0.000000690 0.000002036 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000094 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= 7.73D-12 DEPred=-1.63D-11 R=-4.75D-01 Trust test=-4.75D-01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.88636024D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 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0.00000 0.00000 -2.06380 D59 -0.23623 0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 -0.00000 -0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 0.00000 0.00000 -0.00000 -0.00000 2.79425 D74 -0.24736 0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 0.00001 0.00001 -0.05143 D76 3.07329 0.00000 0.00000 0.00000 0.00000 3.07330 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-0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00001 -0.00001 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00001 0.00001 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.378992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727214 5.241089 7.313614 2 9 0 -1.081360 8.017146 3.886898 3 9 0 3.942448 9.708333 4.066152 4 8 0 3.113866 5.632733 4.849607 5 1 0 3.282126 5.418398 3.910318 6 7 0 5.206243 7.486938 0.927396 7 7 0 4.349424 6.049163 2.434146 8 7 0 4.957287 7.084202 3.061986 9 7 0 2.067193 7.504670 8.473892 10 7 0 -0.540603 9.411108 15.373813 11 6 0 4.522830 6.339674 1.157283 12 6 0 5.457080 7.928637 2.149180 13 6 0 4.960863 7.154025 4.513244 14 6 0 3.562651 6.916482 5.053997 15 6 0 2.450274 8.030528 4.955649 16 6 0 1.092423 7.559621 4.617340 17 6 0 0.153112 8.435559 4.211297 18 6 0 0.395682 9.854138 4.353576 19 6 0 1.685394 10.264658 4.333170 20 6 0 2.693469 9.394609 4.472770 21 6 0 3.119546 7.537867 6.307040 22 6 0 2.338264 6.871696 7.369263 23 6 0 1.066928 5.465429 8.879551 24 6 0 1.346014 6.720200 9.346123 25 6 0 0.942475 7.281828 10.650006 26 6 0 0.409310 6.470506 11.659567 27 6 0 0.024137 7.012982 12.874864 28 6 0 0.174527 8.386489 13.099247 29 6 0 0.712709 9.206913 12.101777 30 6 0 1.092272 8.653148 10.889201 31 6 0 -0.220876 8.953117 14.357193 32 1 0 4.143358 5.700700 0.373297 33 1 0 5.982885 8.833424 2.414359 34 1 0 0.856107 6.508078 4.713486 35 1 0 -0.443183 10.491882 4.627522 36 1 0 3.765449 8.310120 6.711937 37 1 0 0.508865 4.673439 9.356969 38 1 0 0.301175 5.402502 11.506946 39 1 0 -0.386380 6.377574 13.651147 40 1 0 0.829840 10.270147 12.277757 41 1 0 1.509412 9.282300 10.112209 42 1 0 5.360751 8.120043 4.807261 43 1 0 5.603796 6.363900 4.908948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228476 0.000000 3 F 5.950592 5.303857 0.000000 4 O 2.854386 4.920585 4.232124 0.000000 5 H 3.745880 5.078784 4.343254 0.978016 0.000000 6 N 7.611258 6.969485 4.047661 4.816623 4.108394 7 N 5.598051 5.956245 4.027232 2.744899 1.927712 8 N 5.648608 6.165721 2.987358 2.949670 2.510126 9 N 2.566248 5.587176 5.272655 4.211308 5.162829 10 N 9.354083 11.583814 12.167551 11.763935 12.726614 11 C 6.850020 6.455359 4.488455 4.014749 3.157103 12 C 6.914202 6.765996 3.022617 4.249016 3.759432 13 C 4.685924 6.135613 2.785956 2.416375 2.488790 14 C 3.358815 4.913290 2.985719 1.375207 1.905505 15 C 3.723410 3.689830 2.415123 2.490185 2.933925 16 C 3.612263 2.338420 3.611567 2.802334 3.143169 17 C 4.723008 1.343215 4.000011 4.126662 4.357129 18 C 5.640481 2.402911 3.561379 5.045278 5.310727 19 C 5.841322 3.592408 2.339891 4.874626 5.120019 20 C 5.124039 4.060786 1.350449 3.804005 4.058709 21 C 2.868269 4.871797 3.226402 2.398683 3.203569 22 C 1.742228 5.013257 4.640093 2.912946 3.868753 23 C 1.714195 6.004414 7.031335 4.523096 5.440827 24 C 2.542474 6.113702 6.599129 4.952427 5.915336 25 C 3.988977 7.097621 7.631179 6.409296 7.373583 26 C 4.704854 8.064030 8.979229 7.375096 8.331319 27 C 6.080096 9.111201 10.010569 8.709549 9.670588 28 C 6.765939 9.304893 9.876301 9.180384 10.144120 29 C 6.299483 8.492259 8.674901 8.434115 9.383750 30 C 4.982983 7.359444 7.469332 7.048861 7.997743 31 C 8.196720 10.547206 11.126956 10.608470 11.571623 32 H 7.363219 6.708874 5.453317 4.593673 3.651292 33 H 7.417432 7.262109 2.767177 4.940256 4.603737 34 H 3.020721 2.591199 4.492903 2.425332 2.778137 35 H 6.284628 2.660848 4.490306 6.026048 6.335025 36 H 3.733010 5.617671 2.997750 3.325843 4.055210 37 H 2.445793 6.605367 8.070465 5.293637 6.157269 38 H 4.432119 8.173916 9.336191 7.230795 8.160581 39 H 6.776666 9.925308 11.031991 9.501242 10.452832 40 H 7.123161 8.895797 8.799683 9.049850 9.978337 41 H 4.920463 6.860554 6.531154 6.602165 7.519023 42 H 5.269988 6.508337 2.254660 3.352163 3.524780 43 H 4.697980 6.961977 3.828265 2.595743 2.698405 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173344 6.618581 6.149647 0.000000 10 N 15.666130 14.235520 13.682922 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805136 15.400707 12 C 1.323167 2.200120 1.340179 7.188398 14.596604 13 C 3.609618 2.432535 1.452941 4.917623 12.381943 14 C 4.478353 2.869646 2.437467 3.778630 11.382375 15 C 4.910974 3.727003 3.281250 3.577893 10.926550 16 C 5.526706 4.201889 4.193128 3.978215 11.036145 17 C 6.100657 5.144141 5.121247 4.764449 11.226517 18 C 6.362691 5.813270 5.490809 5.029011 11.068809 19 C 5.631288 5.336080 4.736718 4.990880 11.295105 20 C 4.745832 4.253256 3.528904 4.469124 11.370674 21 C 5.770395 4.327603 3.756791 2.409107 9.955506 22 C 7.078239 5.392282 5.045500 1.301669 8.877461 23 C 9.190060 7.256637 7.183271 2.307292 7.767108 24 C 9.293235 7.566121 7.257008 1.377055 6.865374 25 C 10.618424 8.979260 8.586956 2.459699 5.389593 26 C 11.799288 10.040440 9.745723 3.737191 4.831677 27 C 13.031532 11.342206 10.983333 4.876924 3.509229 28 C 13.201565 11.689194 11.194523 5.074810 2.595169 29 C 12.166222 10.800934 10.209807 4.230107 3.509801 30 C 10.840773 9.427499 8.869342 2.846610 4.832445 31 C 14.558940 13.095024 12.565346 6.476611 1.159956 32 H 2.151139 2.100236 3.131391 8.554789 16.146892 33 H 2.151106 3.228110 2.128626 7.335951 14.520229 34 H 5.849472 4.196339 4.458592 4.074381 11.136470 35 H 7.391659 6.893310 6.574820 5.479050 10.800942 36 H 6.017842 4.873648 4.030570 2.576297 9.735623 37 H 10.051808 8.035422 8.076327 3.350236 7.729767 38 H 11.846157 9.956013 9.789016 4.091130 5.632954 39 H 13.942810 12.180181 11.882105 5.839035 3.491947 40 H 12.479176 11.273901 10.588507 4.862951 3.493082 41 H 10.062339 8.801789 8.150160 2.480961 5.648330 42 H 3.934215 3.308021 2.069235 4.966930 12.171476 43 H 4.155961 2.792339 2.085204 5.149539 12.512095 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054507 3.612656 1.517840 0.000000 15 C 4.645649 4.114308 2.695744 1.577388 0.000000 16 C 5.022744 5.027745 3.891037 2.589657 1.476470 17 C 5.728365 5.713263 4.984774 3.826577 2.448481 18 C 6.292940 5.846765 5.306315 4.376083 2.812364 19 C 5.791615 4.944940 4.520749 3.905633 2.442102 20 C 4.865351 3.896883 3.187936 2.689687 1.467322 21 C 5.470363 4.785872 2.599132 1.467167 1.586473 22 C 6.606366 6.171985 3.887747 2.619463 2.679733 23 C 8.505351 8.404685 6.089231 4.792605 4.887780 24 C 8.791704 8.375988 6.050790 4.834703 4.713026 25 C 10.189131 9.646972 7.336459 6.189840 5.937989 26 C 11.279900 10.865247 8.500222 7.333213 7.179257 27 C 12.569538 12.058009 9.711222 8.584658 8.344789 28 C 12.872751 12.166305 9.906939 8.852478 8.463093 29 C 11.938176 11.099425 8.935715 7.939739 7.447830 30 C 10.575024 9.796144 7.606984 6.570266 6.118732 31 C 14.267812 13.502753 11.269006 10.247557 9.817090 32 H 1.080241 3.137408 4.463141 4.870759 5.412262 33 H 3.151316 1.079551 2.875800 4.062005 4.425170 34 H 5.110753 5.455512 4.160092 2.758282 2.217626 35 H 7.344703 6.893874 6.352800 5.386286 3.812876 36 H 5.942261 4.881178 2.756778 2.175344 2.211878 37 H 9.280254 9.329168 7.031022 5.733448 5.866067 38 H 11.216782 10.978730 8.584427 7.387145 7.378661 39 H 13.423800 12.994116 10.615891 9.476089 9.294652 40 H 12.359277 11.379020 9.330768 8.420097 7.826555 41 H 9.895981 8.990346 6.913066 5.949655 5.389088 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904365 3.175885 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741352 4.074379 3.659009 2.644538 22 C 3.098135 4.146481 4.665078 4.599597 3.857581 23 C 4.748972 5.607970 6.340015 6.639630 6.124036 24 C 4.809400 5.543637 5.970781 6.148826 5.719936 25 C 6.040920 6.588714 6.823547 7.025071 6.759295 26 C 7.158616 7.707386 8.051501 8.348657 8.088128 27 C 8.344264 8.780532 8.990137 9.289440 9.131958 28 C 8.571406 8.888111 8.870720 9.091444 9.043090 29 C 7.672976 7.947818 7.781647 7.900392 7.884186 30 C 6.366479 6.747130 6.681468 6.777190 6.654637 31 C 9.926295 10.165970 10.063019 10.287616 10.314560 32 H 5.547584 6.175092 6.865766 6.523182 5.705508 33 H 5.512922 6.113389 6.001604 4.919217 3.920745 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393311 3.715559 2.709082 37 H 5.579845 6.384203 7.203221 7.608187 7.135639 38 H 7.262638 7.902395 8.425954 8.776086 8.434431 39 H 9.230046 9.676627 9.957055 10.306617 10.140541 40 H 8.130061 8.300087 7.946962 7.990523 8.072019 41 H 5.773655 6.113696 5.893152 5.864579 5.763495 42 H 4.309149 5.251116 5.278714 4.281634 2.975029 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829854 7.727398 6.620194 5.705426 4.229637 32 H 6.295449 7.319367 9.048544 9.453895 10.879171 33 H 5.003013 6.456215 8.792539 8.603234 9.779522 34 H 2.953479 3.063031 4.299728 4.663296 5.987354 35 H 4.923416 5.325349 6.754659 6.300160 6.963821 36 H 1.085130 2.130257 4.480272 3.914134 4.953277 37 H 4.931802 3.482817 1.080098 2.211372 2.943408 38 H 6.288245 4.840319 2.737433 2.738096 2.162747 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744564 4.035312 2.679169 2.147681 42 H 2.758852 4.154233 6.485942 6.219239 7.373021 43 H 3.082914 4.120037 6.095582 6.159885 7.451862 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912834 13.227972 13.598342 12.712991 11.340649 33 H 11.050882 12.175502 12.169783 11.034506 9.786396 34 H 6.960538 8.219196 8.620555 7.867091 6.541908 35 H 8.145421 8.963246 8.751250 7.671488 6.704267 36 H 6.255149 7.325411 7.327911 6.258901 4.971225 37 H 2.922553 4.252529 5.282345 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613468 9.736079 9.783913 8.717542 7.449437 43 H 8.518504 9.747293 10.032390 9.151079 7.833131 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458538 4.166984 0.000000 34 H 10.006957 5.504100 6.080877 0.000000 35 H 9.853108 7.879734 6.995921 4.191210 0.000000 36 H 8.646050 6.865147 4.864159 3.963008 5.178557 37 H 6.621964 9.745316 9.770886 5.004839 7.558330 38 H 4.582937 11.781742 11.257361 6.905168 8.589665 39 H 2.675690 14.045568 13.147780 9.024554 9.917488 40 H 2.676309 13.174802 11.220724 8.448198 7.758599 41 H 4.595884 10.705697 8.914614 6.104861 5.946218 42 H 11.092780 5.195701 2.573314 4.785294 6.272445 43 H 11.397376 4.810909 3.530613 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591475 2.279708 0.000000 39 H 8.314147 4.705900 2.453791 0.000000 40 H 6.590740 6.321168 4.956572 4.303199 0.000000 41 H 4.194840 4.776305 4.296273 4.955355 2.475330 42 H 2.491768 7.491310 8.824404 10.690183 8.997800 43 H 3.227703 6.971433 8.519135 10.597567 9.609827 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235673 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8794730562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8453248795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000001 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1347. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2502 1723. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001153 -0.000000119 -0.000000162 2 9 -0.000000240 -0.000001658 0.000000047 3 9 -0.000001137 0.000001152 0.000000127 4 8 0.000001046 0.000000777 -0.000000290 5 1 0.000001293 0.000000750 -0.000000059 6 7 0.000000425 0.000001815 0.000000061 7 7 0.000000754 0.000001346 -0.000000019 8 7 0.000000264 0.000001680 -0.000000074 9 7 -0.000000053 -0.000000128 -0.000000161 10 7 -0.000000756 -0.000001990 0.000000269 11 6 0.000000354 0.000001854 0.000000012 12 6 -0.000000344 0.000002312 -0.000000024 13 6 0.000000302 0.000001598 -0.000000020 14 6 0.000000486 0.000000886 -0.000000094 15 6 -0.000000359 0.000000219 0.000000181 16 6 0.000000033 -0.000000530 0.000000007 17 6 -0.000000466 -0.000001009 -0.000000012 18 6 -0.000001276 -0.000000826 0.000000109 19 6 -0.000001470 -0.000000249 0.000000181 20 6 -0.000001057 0.000000443 -0.000000083 21 6 0.000000035 0.000000617 0.000000011 22 6 0.000000730 -0.000000004 0.000000062 23 6 0.000001251 -0.000000795 -0.000000041 24 6 0.000000334 -0.000000543 -0.000000082 25 6 0.000000075 -0.000000897 -0.000000057 26 6 0.000000469 -0.000001195 -0.000000007 27 6 0.000000368 -0.000001389 -0.000000047 28 6 -0.000000403 -0.000001381 0.000000179 29 6 -0.000000968 -0.000001196 0.000000179 30 6 -0.000000533 -0.000000721 0.000000131 31 6 -0.000000853 -0.000001789 -0.000000316 32 1 0.000000995 0.000001461 -0.000000113 33 1 -0.000000706 0.000002399 0.000000041 34 1 0.000000592 -0.000000641 -0.000000015 35 1 -0.000001657 -0.000001325 0.000000151 36 1 -0.000000413 0.000000907 0.000000022 37 1 0.000001670 -0.000001078 -0.000000114 38 1 0.000001247 -0.000001304 -0.000000103 39 1 0.000000751 -0.000001792 -0.000000056 40 1 -0.000001392 -0.000001048 0.000000157 41 1 -0.000000905 -0.000000535 0.000000090 42 1 -0.000000305 0.000001904 -0.000000001 43 1 0.000000665 0.000002023 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000108 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -1.86D-11 DEPred=-2.38D-11 R= 7.84D-01 Trust test= 7.84D-01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.45578003D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873191D-03 Quartic linear search produced a step of -0.27465. Iteration 1 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 -0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 -0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 -0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 -0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 -0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 -0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 -0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 -0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 -0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 -0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 -0.00000 0.00000 0.00000 2.79012 R24 2.77284 -0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 -0.00000 0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 0.00000 2.05751 R31 2.53018 -0.00000 -0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 -0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 -0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 -0.00000 0.00000 1.79424 A4 1.79371 -0.00000 -0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 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D94 -0.00640 0.00000 0.00000 -0.00000 0.00000 -0.00640 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14022 0.00000 0.00000 -0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 -0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 -0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 -0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 -0.00000 0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 -0.00000 0.00000 -0.00000 -3.14141 D108 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 -0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.933767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727207 5.241091 7.313612 2 9 0 -1.081359 8.017141 3.886890 3 9 0 3.942447 9.708333 4.066149 4 8 0 3.113866 5.632734 4.849606 5 1 0 3.282132 5.418398 3.910318 6 7 0 5.206246 7.486939 0.927401 7 7 0 4.349429 6.049163 2.434149 8 7 0 4.957290 7.084202 3.061990 9 7 0 2.067187 7.504672 8.473891 10 7 0 -0.540580 9.411104 15.373823 11 6 0 4.522834 6.339675 1.157287 12 6 0 5.457082 7.928639 2.149184 13 6 0 4.960864 7.154026 4.513248 14 6 0 3.562650 6.916483 5.053997 15 6 0 2.450273 8.030528 4.955647 16 6 0 1.092423 7.559619 4.617336 17 6 0 0.153112 8.435556 4.211291 18 6 0 0.395680 9.854135 4.353570 19 6 0 1.685391 10.264656 4.333166 20 6 0 2.693467 9.394609 4.472767 21 6 0 3.119543 7.537868 6.307040 22 6 0 2.338259 6.871697 7.369261 23 6 0 1.066919 5.465432 8.879548 24 6 0 1.346007 6.720202 9.346121 25 6 0 0.942470 7.281829 10.650004 26 6 0 0.409307 6.470507 11.659567 27 6 0 0.024139 7.012982 12.874865 28 6 0 0.174532 8.386488 13.099250 29 6 0 0.712712 9.206913 12.101780 30 6 0 1.092269 8.653149 10.889201 31 6 0 -0.220863 8.953114 14.357199 32 1 0 4.143362 5.700701 0.373300 33 1 0 5.982885 8.833427 2.414364 34 1 0 0.856109 6.508075 4.713481 35 1 0 -0.443186 10.491878 4.627514 36 1 0 3.765445 8.310121 6.711938 37 1 0 0.508855 4.673442 9.356966 38 1 0 0.301171 5.402503 11.506945 39 1 0 -0.386376 6.377573 13.651149 40 1 0 0.829846 10.270146 12.277761 41 1 0 1.509409 9.282301 10.112209 42 1 0 5.360751 8.120045 4.807264 43 1 0 5.603796 6.363902 4.908955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228471 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854388 4.920583 4.232123 0.000000 5 H 3.745883 5.078786 4.343252 0.978016 0.000000 6 N 7.611257 6.969481 4.047656 4.816620 4.108390 7 N 5.598052 5.956245 4.027231 2.744897 1.927708 8 N 5.648609 6.165721 2.987358 2.949668 2.510123 9 N 2.566248 5.587177 5.272657 4.211309 5.162831 10 N 9.354083 11.583833 12.167554 11.763936 12.726617 11 C 6.850019 6.455355 4.488450 4.014745 3.157099 12 C 6.914202 6.765993 3.022612 4.249014 3.759428 13 C 4.685925 6.135613 2.785957 2.416375 2.488788 14 C 3.358817 4.913289 2.985719 1.375207 1.905505 15 C 3.723409 3.689830 2.415124 2.490184 2.933926 16 C 3.612260 2.338420 3.611567 2.802332 3.143171 17 C 4.723004 1.343215 4.000011 4.126660 4.357131 18 C 5.640477 2.402911 3.561379 5.045276 5.310729 19 C 5.841319 3.592408 2.339892 4.874624 5.120019 20 C 5.124038 4.060786 1.350449 3.804004 4.058710 21 C 2.868269 4.871797 3.226404 2.398683 3.203570 22 C 1.742228 5.013256 4.640094 2.912947 3.868755 23 C 1.714196 6.004411 7.031336 4.523098 5.440831 24 C 2.542474 6.113702 6.599131 4.952429 5.915338 25 C 3.988977 7.097625 7.631182 6.409298 7.373586 26 C 4.704854 8.064035 8.979231 7.375098 8.331322 27 C 6.080096 9.111210 10.010571 8.709551 9.670591 28 C 6.765939 9.304905 9.876304 9.180385 10.144122 29 C 6.299484 8.492271 8.674905 8.434116 9.383753 30 C 4.982983 7.359452 7.469336 7.048863 7.997745 31 C 8.196720 10.547221 11.126959 10.608471 11.571626 32 H 7.363218 6.708869 5.453313 4.593669 3.651288 33 H 7.417432 7.262107 2.767172 4.940254 4.603733 34 H 3.020718 2.591199 4.492902 2.425329 2.778140 35 H 6.284623 2.660848 4.490306 6.026046 6.335027 36 H 3.733011 5.617672 2.997754 3.325843 4.055210 37 H 2.445793 6.605364 8.070467 5.293639 6.157273 38 H 4.432119 8.173919 9.336194 7.230797 8.160584 39 H 6.776666 9.925318 11.031994 9.501244 10.452835 40 H 7.123161 8.895811 8.799687 9.049852 9.978340 41 H 4.920463 6.860561 6.531157 6.602167 7.519026 42 H 5.269990 6.508338 2.254662 3.352164 3.524778 43 H 4.697981 6.961976 3.828267 2.595743 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173342 6.618581 6.149647 0.000000 10 N 15.666127 14.235518 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188397 14.596599 13 C 3.609618 2.432535 1.452941 4.917622 12.381937 14 C 4.478351 2.869646 2.437466 3.778631 11.382374 15 C 4.910972 3.727003 3.281250 3.577893 10.926554 16 C 5.526703 4.201889 4.193127 3.978215 11.036154 17 C 6.100654 5.144141 5.121248 4.764450 11.226531 18 C 6.362688 5.813271 5.490810 5.029012 11.068823 19 C 5.631285 5.336080 4.736718 4.990880 11.295114 20 C 4.745828 4.253256 3.528904 4.469125 11.370679 21 C 5.770393 4.327602 3.756790 2.409107 9.955504 22 C 7.078237 5.392281 5.045500 1.301669 8.877460 23 C 9.190059 7.256637 7.183272 2.307292 7.767109 24 C 9.293233 7.566121 7.257008 1.377055 6.865374 25 C 10.618422 8.979260 8.586955 2.459699 5.389593 26 C 11.799286 10.040439 9.745722 3.737191 4.831676 27 C 13.031530 11.342205 10.983331 4.876923 3.509229 28 C 13.201563 11.689193 11.194521 5.074810 2.595169 29 C 12.166220 10.800934 10.209806 4.230107 3.509801 30 C 10.840771 9.427499 8.869341 2.846610 4.832445 31 C 14.558938 13.095023 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554787 16.146891 33 H 2.151106 3.228110 2.128626 7.335949 14.520223 34 H 5.849468 4.196337 4.458591 4.074383 11.136480 35 H 7.391656 6.893310 6.574820 5.479050 10.800959 36 H 6.017841 4.873648 4.030569 2.576297 9.735618 37 H 10.051807 8.035422 8.076327 3.350236 7.729768 38 H 11.846155 9.956012 9.789015 4.091130 5.632954 39 H 13.942807 12.180180 11.882103 5.839034 3.491947 40 H 12.479174 11.273901 10.588506 4.862951 3.493082 41 H 10.062337 8.801789 8.150160 2.480961 5.648330 42 H 3.934214 3.308021 2.069235 4.966930 12.171471 43 H 4.155963 2.792339 2.085205 5.149537 12.512085 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612654 1.517840 0.000000 15 C 4.645647 4.114306 2.695745 1.577388 0.000000 16 C 5.022740 5.027742 3.891038 2.589656 1.476470 17 C 5.728362 5.713261 4.984774 3.826577 2.448481 18 C 6.292937 5.846763 5.306316 4.376083 2.812364 19 C 5.791612 4.944937 4.520749 3.905632 2.442101 20 C 4.865348 3.896880 3.187937 2.689687 1.467322 21 C 5.470361 4.785870 2.599132 1.467167 1.586473 22 C 6.606364 6.171984 3.887747 2.619464 2.679733 23 C 8.505350 8.404684 6.089231 4.792606 4.887779 24 C 8.791703 8.375987 6.050790 4.834704 4.713026 25 C 10.189129 9.646970 7.336457 6.189840 5.937990 26 C 11.279898 10.865245 8.500220 7.333214 7.179258 27 C 12.569536 12.058007 9.711220 8.584658 8.344791 28 C 12.872749 12.166302 9.906936 8.852478 8.463095 29 C 11.938174 11.099423 8.935712 7.939739 7.447833 30 C 10.575023 9.796142 7.606982 6.570267 6.118734 31 C 14.267810 13.502749 11.269001 10.247556 9.817093 32 H 1.080241 3.137408 4.463141 4.870757 5.412259 33 H 3.151316 1.079551 2.875800 4.062003 4.425168 34 H 5.110749 5.455509 4.160092 2.758281 2.217626 35 H 7.344700 6.893872 6.352800 5.386285 3.812876 36 H 5.942259 4.881177 2.756777 2.175344 2.211879 37 H 9.280253 9.329168 7.031023 5.733450 5.866067 38 H 11.216780 10.978728 8.584426 7.387146 7.378662 39 H 13.423798 12.994114 10.615888 9.476088 9.294654 40 H 12.359276 11.379017 9.330765 8.420097 7.826559 41 H 9.895979 8.990344 6.913065 5.949656 5.389090 42 H 4.146584 2.666703 1.086070 2.177752 2.915633 43 H 3.904367 3.175887 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741352 4.074379 3.659009 2.644538 22 C 3.098134 4.146480 4.665077 4.599596 3.857581 23 C 4.748971 5.607968 6.340012 6.639628 6.124036 24 C 4.809400 5.543637 5.970781 6.148826 5.719937 25 C 6.040922 6.588717 6.823549 7.025072 6.759296 26 C 7.158619 7.707390 8.051504 8.348659 8.088130 27 C 8.344269 8.780539 8.990143 9.289444 9.131961 28 C 8.571412 8.888120 8.870728 9.091449 9.043094 29 C 7.672982 7.947827 7.781655 7.900398 7.884190 30 C 6.366483 6.747136 6.681473 6.777194 6.654639 31 C 9.926302 10.165981 10.063029 10.287623 10.314564 32 H 5.547580 6.175088 6.865762 6.523178 5.705505 33 H 5.512920 6.113387 6.001602 4.919214 3.920742 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477881 4.395215 4.393313 3.715560 2.709084 37 H 5.579844 6.384201 7.203219 7.608185 7.135639 38 H 7.262640 7.902398 8.425956 8.776087 8.434432 39 H 9.230051 9.676634 9.957061 10.306621 10.140543 40 H 8.130068 8.300097 7.946972 7.990530 8.072024 41 H 5.773659 6.113701 5.893158 5.864582 5.763498 42 H 4.309150 5.251117 5.278715 4.281635 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475934 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295447 7.319365 9.048542 9.453893 10.879170 33 H 5.003012 6.456213 8.792538 8.603233 9.779520 34 H 2.953478 3.063031 4.299728 4.663298 5.987358 35 H 4.923416 5.325347 6.754656 6.300159 6.963824 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737434 2.738096 2.162747 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758853 4.154234 6.485944 6.219240 7.373020 43 H 3.082913 4.120036 6.095582 6.159883 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912833 13.227971 13.598341 12.712990 11.340648 33 H 11.050879 12.175498 12.169779 11.034502 9.786393 34 H 6.960542 8.219202 8.620563 7.867099 6.541913 35 H 8.145424 8.963253 8.751260 7.671498 6.704273 36 H 6.255148 7.325409 7.327909 6.258898 4.971224 37 H 2.922554 4.252530 5.282346 5.303576 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613468 9.736077 9.783910 8.717540 7.449436 43 H 8.518500 9.747287 10.032383 9.151073 7.833127 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458533 4.166984 0.000000 34 H 10.006966 5.504095 6.080874 0.000000 35 H 9.853121 7.879730 6.995919 4.191210 0.000000 36 H 8.646046 6.865145 4.864158 3.963008 5.178558 37 H 6.621965 9.745315 9.770885 5.004839 7.558327 38 H 4.582936 11.781740 11.257359 6.905171 8.589667 39 H 2.675690 14.045567 13.147777 9.024561 9.917495 40 H 2.676309 13.174802 11.220720 8.448206 7.758611 41 H 4.595884 10.705695 8.914611 6.104866 5.946224 42 H 11.092776 5.195700 2.573312 4.785295 6.272447 43 H 11.397368 4.810911 3.530615 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279709 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590738 6.321169 4.956572 4.303199 0.000000 41 H 4.194839 4.776305 4.296273 4.955355 2.475330 42 H 2.491769 7.491312 8.824404 10.690181 8.997797 43 H 3.227700 6.971433 8.519131 10.597561 9.609820 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235669 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258674 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8795631360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454149555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000006 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2458 1715. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2898 908. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001171 -0.000000217 -0.000000209 2 9 -0.000000263 -0.000001643 0.000000074 3 9 -0.000001172 0.000001149 0.000000156 4 8 0.000001148 0.000000593 -0.000000058 5 1 0.000001170 0.000000773 -0.000000148 6 7 0.000000096 0.000001969 0.000000012 7 7 0.000000744 0.000001542 -0.000000110 8 7 0.000000348 0.000001704 -0.000000039 9 7 -0.000000021 -0.000000120 -0.000000019 10 7 -0.000001103 -0.000001947 0.000000010 11 6 0.000000611 0.000001596 -0.000000074 12 6 -0.000000203 0.000002149 0.000000049 13 6 0.000000198 0.000001737 -0.000000087 14 6 0.000000392 0.000000813 0.000000048 15 6 -0.000000223 0.000000320 0.000000052 16 6 0.000000021 -0.000000536 -0.000000055 17 6 -0.000000475 -0.000000962 0.000000009 18 6 -0.000001273 -0.000000869 0.000000165 19 6 -0.000001475 -0.000000093 0.000000174 20 6 -0.000001100 0.000000358 -0.000000072 21 6 -0.000000032 0.000000595 -0.000000062 22 6 0.000000635 -0.000000027 0.000000081 23 6 0.000001357 -0.000000752 -0.000000040 24 6 0.000000380 -0.000000497 -0.000000100 25 6 0.000000158 -0.000000886 -0.000000016 26 6 0.000000591 -0.000001203 -0.000000110 27 6 0.000000376 -0.000001562 -0.000000027 28 6 -0.000000494 -0.000001441 -0.000000024 29 6 -0.000000943 -0.000001050 0.000000017 30 6 -0.000000431 -0.000000869 0.000000098 31 6 -0.000000584 -0.000001691 0.000000308 32 1 0.000001040 0.000001434 -0.000000117 33 1 -0.000000720 0.000002385 0.000000047 34 1 0.000000582 -0.000000602 -0.000000008 35 1 -0.000001625 -0.000001333 0.000000175 36 1 -0.000000443 0.000000959 0.000000015 37 1 0.000001668 -0.000001071 -0.000000132 38 1 0.000001264 -0.000001289 -0.000000095 39 1 0.000000714 -0.000001782 -0.000000034 40 1 -0.000001493 -0.000001012 0.000000147 41 1 -0.000000954 -0.000000530 0.000000084 42 1 -0.000000354 0.000001899 0.000000093 43 1 0.000000719 0.000002007 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000044 Search for a local minimum. Step number 228 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 4.82D-11 DEPred=-9.93D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.61611080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89025 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 -0.00000 -0.00000 2.11320 A26 2.02370 0.00000 0.00000 0.00000 0.00000 2.02370 A27 2.16543 -0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95360 0.00000 0.00000 0.00000 0.00000 1.95360 A29 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A32 2.08339 0.00000 0.00000 0.00000 0.00000 2.08339 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10727 0.00000 0.00000 -0.00000 -0.00000 2.10727 A35 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A37 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A38 2.06018 0.00000 0.00000 -0.00000 -0.00000 2.06018 A39 2.16546 -0.00000 0.00000 -0.00000 -0.00000 2.16546 A40 2.11614 -0.00000 0.00000 -0.00000 -0.00000 2.11614 A41 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 A42 2.11062 0.00000 0.00000 -0.00000 -0.00000 2.11062 A43 2.11020 0.00000 0.00000 0.00000 0.00000 2.11020 A44 2.19299 -0.00000 0.00000 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2.44270 D42 -0.10826 -0.00000 0.00000 -0.00000 -0.00000 -0.10826 D43 0.08116 0.00000 0.00000 -0.00000 -0.00000 0.08116 D44 2.67814 0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 -0.00000 0.00000 -0.00000 -0.00000 -2.39967 D46 0.19731 0.00000 0.00000 -0.00000 -0.00000 0.19731 D47 -2.87510 -0.00000 0.00000 0.00000 0.00000 -2.87510 D48 0.28284 0.00000 0.00000 0.00000 0.00000 0.28284 D49 -0.25399 -0.00000 0.00000 0.00000 0.00000 -0.25399 D50 2.90395 0.00000 0.00000 0.00000 0.00000 2.90395 D51 2.30981 -0.00000 0.00000 0.00000 0.00000 2.30981 D52 -0.81544 0.00000 0.00000 0.00000 0.00000 -0.81544 D53 0.02046 -0.00000 0.00000 -0.00000 -0.00000 0.02046 D54 3.06499 0.00000 0.00000 0.00000 0.00000 3.06499 D55 -2.55091 -0.00000 0.00000 -0.00000 -0.00000 -2.55091 D56 0.49362 0.00000 0.00000 -0.00000 -0.00000 0.49362 D57 1.17486 -0.00000 0.00000 -0.00000 -0.00000 1.17486 D58 -2.06380 0.00000 0.00000 0.00000 0.00000 -2.06380 D59 -0.23623 0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 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0.00001 -1.87336 D79 -2.66926 -0.00000 0.00000 0.00000 0.00000 -2.66926 D80 0.45546 0.00000 0.00000 0.00000 0.00000 0.45547 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 -0.00000 -0.00000 -2.95250 D86 0.18970 0.00000 0.00000 -0.00000 -0.00000 0.18969 D87 0.19964 -0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94134 0.00000 0.00000 -0.00000 -0.00000 -2.94135 D89 -3.13200 0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.589201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727215 5.241088 7.313615 2 9 0 -1.081360 8.017142 3.886901 3 9 0 3.942449 9.708331 4.066152 4 8 0 3.113868 5.632731 4.849607 5 1 0 3.282129 5.418398 3.910317 6 7 0 5.206245 7.486942 0.927398 7 7 0 4.349420 6.049168 2.434145 8 7 0 4.957287 7.084204 3.061987 9 7 0 2.067189 7.504671 8.473891 10 7 0 -0.540593 9.411109 15.373816 11 6 0 4.522827 6.339681 1.157283 12 6 0 5.457083 7.928639 2.149182 13 6 0 4.960864 7.154024 4.513245 14 6 0 3.562652 6.916480 5.053997 15 6 0 2.450275 8.030526 4.955649 16 6 0 1.092424 7.559618 4.617341 17 6 0 0.153113 8.435556 4.211298 18 6 0 0.395682 9.854134 4.353576 19 6 0 1.685394 10.264655 4.333169 20 6 0 2.693469 9.394607 4.472769 21 6 0 3.119547 7.537865 6.307040 22 6 0 2.338264 6.871695 7.369263 23 6 0 1.066926 5.465429 8.879551 24 6 0 1.346010 6.720200 9.346121 25 6 0 0.942470 7.281829 10.650003 26 6 0 0.409306 6.470507 11.659566 27 6 0 0.024136 7.012983 12.874863 28 6 0 0.174527 8.386491 13.099247 29 6 0 0.712708 9.206915 12.101776 30 6 0 1.092269 8.653149 10.889199 31 6 0 -0.220870 8.953118 14.357194 32 1 0 4.143352 5.700710 0.373295 33 1 0 5.982891 8.833424 2.414363 34 1 0 0.856108 6.508075 4.713489 35 1 0 -0.443183 10.491879 4.627521 36 1 0 3.765449 8.310119 6.711937 37 1 0 0.508864 4.673438 9.356969 38 1 0 0.301171 5.402504 11.506945 39 1 0 -0.386378 6.377575 13.651147 40 1 0 0.829841 10.270148 12.277756 41 1 0 1.509409 9.282301 10.112206 42 1 0 5.360752 8.120042 4.807263 43 1 0 5.603797 6.363899 4.908948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950592 5.303858 0.000000 4 O 2.854387 4.920585 4.232123 0.000000 5 H 3.745882 5.078785 4.343252 0.978016 0.000000 6 N 7.611260 6.969487 4.047657 4.816624 4.108394 7 N 5.598051 5.956240 4.027226 2.744898 1.927710 8 N 5.648609 6.165721 2.987355 2.949670 2.510125 9 N 2.566248 5.587170 5.272654 4.211309 5.162830 10 N 9.354083 11.583815 12.167549 11.763936 12.726615 11 C 6.850020 6.455355 4.488448 4.014748 3.157102 12 C 6.914204 6.765999 3.022614 4.249017 3.759432 13 C 4.685924 6.135614 2.785956 2.416375 2.488789 14 C 3.358816 4.913290 2.985719 1.375207 1.905505 15 C 3.723410 3.689830 2.415123 2.490185 2.933924 16 C 3.612261 2.338420 3.611568 2.802334 3.143169 17 C 4.723006 1.343215 4.000012 4.126662 4.357129 18 C 5.640479 2.402910 3.561380 5.045277 5.310726 19 C 5.841321 3.592408 2.339892 4.874625 5.120018 20 C 5.124039 4.060786 1.350449 3.804004 4.058708 21 C 2.868269 4.871796 3.226402 2.398683 3.203570 22 C 1.742228 5.013255 4.640092 2.912947 3.868754 23 C 1.714196 6.004409 7.031334 4.523097 5.440829 24 C 2.542474 6.113695 6.599128 4.952429 5.915337 25 C 3.988977 7.097614 7.631179 6.409297 7.373585 26 C 4.704854 8.064024 8.979228 7.375097 8.331321 27 C 6.080096 9.111197 10.010568 8.709551 9.670590 28 C 6.765939 9.304890 9.876300 9.180385 10.144121 29 C 6.299484 8.492256 8.674900 8.434116 9.383751 30 C 4.982983 7.359439 7.469331 7.048863 7.997743 31 C 8.196720 10.547205 11.126955 10.608471 11.571624 32 H 7.363220 6.708868 5.453310 4.593672 3.651291 33 H 7.417434 7.262116 2.767178 4.940257 4.603737 34 H 3.020718 2.591199 4.492904 2.425332 2.778140 35 H 6.284626 2.660847 4.490306 6.026047 6.335025 36 H 3.733010 5.617671 2.997750 3.325844 4.055210 37 H 2.445793 6.605363 8.070465 5.293638 6.157271 38 H 4.432119 8.173910 9.336191 7.230797 8.160583 39 H 6.776666 9.925305 11.031990 9.501243 10.452834 40 H 7.123161 8.895795 8.799682 9.049851 9.978338 41 H 4.920463 6.860549 6.531153 6.602166 7.519023 42 H 5.269988 6.508338 2.254660 3.352163 3.524779 43 H 4.697980 6.961977 3.828265 2.595742 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618579 6.149647 0.000000 10 N 15.666127 14.235517 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805134 15.400704 12 C 1.323167 2.200120 1.340179 7.188398 14.596601 13 C 3.609618 2.432535 1.452941 4.917624 12.381941 14 C 4.478353 2.869644 2.437466 3.778631 11.382374 15 C 4.910974 3.726998 3.281249 3.577891 10.926550 16 C 5.526707 4.201884 4.193127 3.978211 11.036145 17 C 6.100657 5.144134 5.121246 4.764445 11.226519 18 C 6.362689 5.813263 5.490807 5.029007 11.068811 19 C 5.631284 5.336072 4.736715 4.990878 11.295107 20 C 4.745828 4.253248 3.528901 4.469123 11.370675 21 C 5.770395 4.327600 3.756790 2.409107 9.955505 22 C 7.078239 5.392280 5.045499 1.301669 8.877461 23 C 9.190061 7.256637 7.183272 2.307292 7.767109 24 C 9.293235 7.566120 7.257008 1.377055 6.865374 25 C 10.618423 8.979259 8.586955 2.459699 5.389593 26 C 11.799288 10.040439 9.745723 3.737191 4.831676 27 C 13.031531 11.342205 10.983332 4.876923 3.509229 28 C 13.201563 11.689191 11.194522 5.074810 2.595169 29 C 12.166219 10.800931 10.209806 4.230107 3.509801 30 C 10.840771 9.427497 8.869341 2.846610 4.832445 31 C 14.558938 13.095021 12.565344 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554787 16.146889 33 H 2.151106 3.228110 2.128626 7.335951 14.520226 34 H 5.849475 4.196336 4.458593 4.074376 11.136469 35 H 7.391657 6.893302 6.574817 5.479045 10.800944 36 H 6.017841 4.873646 4.030568 2.576298 9.735621 37 H 10.051809 8.035422 8.076327 3.350236 7.729769 38 H 11.846158 9.956013 9.789017 4.091130 5.632954 39 H 13.942809 12.180180 11.882104 5.839034 3.491947 40 H 12.479173 11.273898 10.588505 4.862950 3.493083 41 H 10.062336 8.801786 8.150159 2.480961 5.648330 42 H 3.934214 3.308021 2.069235 4.966930 12.171473 43 H 4.155961 2.792340 2.085204 5.149541 12.512093 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612656 1.517840 0.000000 15 C 4.645645 4.114309 2.695744 1.577388 0.000000 16 C 5.022740 5.027747 3.891038 2.589657 1.476470 17 C 5.728360 5.713265 4.984774 3.826577 2.448481 18 C 6.292932 5.846766 5.306315 4.376083 2.812364 19 C 5.791607 4.944939 4.520748 3.905633 2.442101 20 C 4.865344 3.896881 3.187935 2.689687 1.467322 21 C 5.470361 4.785871 2.599132 1.467167 1.586474 22 C 6.606364 6.171985 3.887747 2.619463 2.679733 23 C 8.505351 8.404686 6.089231 4.792605 4.887779 24 C 8.791703 8.375988 6.050791 4.834704 4.713024 25 C 10.189129 9.646971 7.336459 6.189840 5.937987 26 C 11.279899 10.865247 8.500222 7.333214 7.179256 27 C 12.569536 12.058008 9.711222 8.584658 8.344788 28 C 12.872748 12.166303 9.906938 8.852478 8.463092 29 C 11.938173 11.099424 8.935714 7.939739 7.447829 30 C 10.575021 9.796143 7.606984 6.570266 6.118730 31 C 14.267809 13.502751 11.269004 10.247557 9.817090 32 H 1.080241 3.137408 4.463141 4.870758 5.412256 33 H 3.151316 1.079551 2.875800 4.062006 4.425173 34 H 5.110752 5.455515 4.160093 2.758282 2.217626 35 H 7.344696 6.893875 6.352799 5.386285 3.812876 36 H 5.942258 4.881177 2.756777 2.175344 2.211878 37 H 9.280255 9.329169 7.031023 5.733449 5.866066 38 H 11.216782 10.978730 8.584428 7.387146 7.378660 39 H 13.423799 12.994116 10.615891 9.476089 9.294651 40 H 12.359273 11.379017 9.330767 8.420097 7.826555 41 H 9.895977 8.990344 6.913066 5.949655 5.389087 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904366 3.175884 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741352 4.074379 3.659009 2.644538 22 C 3.098133 4.146479 4.665077 4.599597 3.857581 23 C 4.748969 5.607967 6.340012 6.639628 6.124035 24 C 4.809396 5.543632 5.970777 6.148824 5.719935 25 C 6.040916 6.588710 6.823542 7.025068 6.759294 26 C 7.158613 7.707382 8.051497 8.348655 8.088128 27 C 8.344262 8.780530 8.990135 9.289439 9.131958 28 C 8.571404 8.888110 8.870719 9.091443 9.043091 29 C 7.672974 7.947816 7.781645 7.900391 7.884186 30 C 6.366476 6.747127 6.681465 6.777188 6.654636 31 C 9.926294 10.165970 10.063019 10.287617 10.314560 32 H 5.547579 6.175084 6.865756 6.523171 5.705499 33 H 5.512927 6.113394 6.001608 4.919220 3.920747 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395214 4.393311 3.715560 2.709083 37 H 5.579843 6.384201 7.203220 7.608187 7.135639 38 H 7.262635 7.902392 8.425951 8.776084 8.434430 39 H 9.230045 9.676626 9.957054 10.306617 10.140541 40 H 8.130060 8.300086 7.946961 7.990523 8.072020 41 H 5.773652 6.113692 5.893149 5.864577 5.763494 42 H 4.309150 5.251117 5.278715 4.281634 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093783 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486315 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295447 7.319366 9.048544 9.453893 10.879169 33 H 5.003014 6.456215 8.792540 8.603235 9.779523 34 H 2.953477 3.063028 4.299724 4.663291 5.987350 35 H 4.923415 5.325348 6.754656 6.300155 6.963816 36 H 1.085130 2.130257 4.480272 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220322 6.865122 5.070723 4.653151 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219240 7.373021 43 H 3.082914 4.120038 6.095584 6.159888 7.451865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912833 13.227970 13.598339 12.712987 11.340646 33 H 11.050882 12.175501 12.169781 11.034504 9.786395 34 H 6.960533 8.219193 8.620553 7.867088 6.541904 35 H 8.145417 8.963244 8.751249 7.671486 6.704263 36 H 6.255149 7.325410 7.327911 6.258900 4.971225 37 H 2.922554 4.252530 5.282346 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613468 9.736078 9.783911 8.717541 7.449436 43 H 8.518506 9.747294 10.032390 9.151080 7.833133 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458536 4.166984 0.000000 34 H 10.006956 5.504098 6.080882 0.000000 35 H 9.853108 7.879724 6.995925 4.191209 0.000000 36 H 8.646048 6.865145 4.864159 3.963007 5.178557 37 H 6.621965 9.745316 9.770887 5.004836 7.558328 38 H 4.582937 11.781742 11.257362 6.905164 8.589661 39 H 2.675690 14.045567 13.147779 9.024552 9.917487 40 H 2.676309 13.174798 11.220722 8.448196 7.758598 41 H 4.595884 10.705692 8.914613 6.104857 5.946214 42 H 11.092777 5.195701 2.573313 4.785295 6.272446 43 H 11.397376 4.810911 3.530611 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591475 2.279708 0.000000 39 H 8.314146 4.705901 2.453791 0.000000 40 H 6.590739 6.321169 4.956572 4.303199 0.000000 41 H 4.194840 4.776305 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824404 10.690182 8.997798 43 H 3.227703 6.971434 8.519137 10.597568 9.609827 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235675 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798027024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456545158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001281 -0.000000247 -0.000000127 2 9 -0.000000240 -0.000001662 -0.000000005 3 9 -0.000001247 0.000001101 0.000000029 4 8 0.000001054 0.000000655 -0.000000160 5 1 0.000001209 0.000000773 -0.000000100 6 7 0.000000065 0.000001986 -0.000000010 7 7 0.000001018 0.000001360 -0.000000052 8 7 0.000000235 0.000001857 -0.000000029 9 7 0.000000066 -0.000000159 0.000000002 10 7 -0.000000843 -0.000002003 0.000000133 11 6 0.000000627 0.000001662 -0.000000113 12 6 -0.000000312 0.000002121 -0.000000002 13 6 0.000000250 0.000001661 -0.000000042 14 6 0.000000458 0.000000847 -0.000000007 15 6 -0.000000306 0.000000210 0.000000063 16 6 0.000000007 -0.000000474 -0.000000030 17 6 -0.000000508 -0.000001013 0.000000079 18 6 -0.000001265 -0.000000838 0.000000092 19 6 -0.000001548 -0.000000192 0.000000104 20 6 -0.000000898 0.000000531 0.000000244 21 6 0.000000006 0.000000646 -0.000000029 22 6 0.000000383 0.000000087 -0.000000044 23 6 0.000001161 -0.000000708 -0.000000096 24 6 0.000000535 -0.000000600 -0.000000044 25 6 0.000000205 -0.000000891 0.000000005 26 6 0.000000655 -0.000001218 -0.000000044 27 6 0.000000329 -0.000001555 -0.000000048 28 6 -0.000000370 -0.000001459 0.000000040 29 6 -0.000000830 -0.000001073 0.000000066 30 6 -0.000000628 -0.000000794 0.000000045 31 6 -0.000000913 -0.000001644 0.000000094 32 1 0.000001036 0.000001446 -0.000000109 33 1 -0.000000760 0.000002383 0.000000041 34 1 0.000000595 -0.000000633 -0.000000068 35 1 -0.000001645 -0.000001336 0.000000175 36 1 -0.000000394 0.000000909 0.000000036 37 1 0.000001641 -0.000001050 -0.000000151 38 1 0.000001232 -0.000001277 -0.000000104 39 1 0.000000715 -0.000001778 -0.000000041 40 1 -0.000001480 -0.000001019 0.000000154 41 1 -0.000000949 -0.000000531 0.000000096 42 1 -0.000000301 0.000001895 0.000000019 43 1 0.000000672 0.000002028 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000050 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= -3.37D-11 DEPred=-4.59D-12 R= 7.33D+00 Trust test= 7.33D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.04111838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 -0.00000 0.00000 -0.00000 -0.00000 -2.57341 D61 2.28089 -0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 -0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 -0.00000 0.00000 -0.00000 -0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 -0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 -0.00000 0.00000 -0.00000 -0.00000 2.79425 D74 -0.24736 0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05143 -0.00000 0.00000 -0.00001 -0.00001 -0.05144 D76 3.07330 -0.00000 0.00000 -0.00001 -0.00001 3.07329 D77 1.28510 -0.00000 0.00000 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-0.00701 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.377502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727200 5.241094 7.313609 2 9 0 -1.081358 8.017140 3.886884 3 9 0 3.942447 9.708332 4.066146 4 8 0 3.113867 5.632733 4.849608 5 1 0 3.282135 5.418396 3.910320 6 7 0 5.206245 7.486941 0.927403 7 7 0 4.349434 6.049161 2.434152 8 7 0 4.957291 7.084203 3.061992 9 7 0 2.067185 7.504673 8.473890 10 7 0 -0.540570 9.411101 15.373828 11 6 0 4.522837 6.339674 1.157289 12 6 0 5.457079 7.928642 2.149186 13 6 0 4.960864 7.154026 4.513250 14 6 0 3.562651 6.916483 5.053998 15 6 0 2.450273 8.030527 4.955645 16 6 0 1.092424 7.559617 4.617332 17 6 0 0.153113 8.435554 4.211286 18 6 0 0.395680 9.854133 4.353565 19 6 0 1.685391 10.264655 4.333162 20 6 0 2.693467 9.394608 4.472764 21 6 0 3.119540 7.537869 6.307039 22 6 0 2.338256 6.871699 7.369261 23 6 0 1.066914 5.465434 8.879547 24 6 0 1.346003 6.720203 9.346120 25 6 0 0.942468 7.281830 10.650004 26 6 0 0.409305 6.470507 11.659566 27 6 0 0.024139 7.012981 12.874866 28 6 0 0.174535 8.386488 13.099252 29 6 0 0.712714 9.206913 12.101782 30 6 0 1.092269 8.653149 10.889203 31 6 0 -0.220856 8.953113 14.357203 32 1 0 4.143367 5.700699 0.373302 33 1 0 5.982878 8.833432 2.414366 34 1 0 0.856109 6.508074 4.713477 35 1 0 -0.443186 10.491877 4.627510 36 1 0 3.765441 8.310124 6.711937 37 1 0 0.508850 4.673444 9.356964 38 1 0 0.301167 5.402504 11.506943 39 1 0 -0.386374 6.377572 13.651150 40 1 0 0.829850 10.270146 12.277763 41 1 0 1.509409 9.282302 10.112210 42 1 0 5.360751 8.120045 4.807268 43 1 0 5.603797 6.363902 4.908956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228468 0.000000 3 F 5.950592 5.303855 0.000000 4 O 2.854387 4.920584 4.232123 0.000000 5 H 3.745882 5.078788 4.343252 0.978016 0.000000 6 N 7.611256 6.969476 4.047650 4.816620 4.108390 7 N 5.598052 5.956246 4.027229 2.744898 1.927710 8 N 5.648609 6.165720 2.987354 2.949669 2.510124 9 N 2.566248 5.587179 5.272659 4.211309 5.162831 10 N 9.354083 11.583845 12.167558 11.763936 12.726617 11 C 6.850018 6.455353 4.488447 4.014746 3.157099 12 C 6.914201 6.765987 3.022605 4.249013 3.759429 13 C 4.685926 6.135614 2.785957 2.416375 2.488788 14 C 3.358816 4.913290 2.985719 1.375207 1.905505 15 C 3.723407 3.689830 2.415124 2.490184 2.933926 16 C 3.612257 2.338420 3.611566 2.802333 3.143172 17 C 4.723001 1.343215 4.000010 4.126661 4.357133 18 C 5.640473 2.402911 3.561379 5.045277 5.310730 19 C 5.841316 3.592407 2.339892 4.874624 5.120020 20 C 5.124036 4.060786 1.350449 3.804004 4.058710 21 C 2.868269 4.871797 3.226405 2.398683 3.203570 22 C 1.742228 5.013257 4.640095 2.912947 3.868755 23 C 1.714196 6.004412 7.031337 4.523098 5.440830 24 C 2.542474 6.113705 6.599133 4.952429 5.915338 25 C 3.988977 7.097630 7.631185 6.409297 7.373586 26 C 4.704853 8.064040 8.979233 7.375097 8.331321 27 C 6.080096 9.111217 10.010574 8.709550 9.670590 28 C 6.765939 9.304914 9.876307 9.180385 10.144122 29 C 6.299483 8.492279 8.674908 8.434116 9.383753 30 C 4.982983 7.359459 7.469339 7.048863 7.997746 31 C 8.196720 10.547231 11.126963 10.608471 11.571626 32 H 7.363217 6.708868 5.453310 4.593670 3.651289 33 H 7.417430 7.262099 2.767162 4.940253 4.603733 34 H 3.020716 2.591199 4.492902 2.425330 2.778140 35 H 6.284618 2.660848 4.490306 6.026046 6.335028 36 H 3.733011 5.617671 2.997754 3.325844 4.055210 37 H 2.445793 6.605365 8.070467 5.293639 6.157272 38 H 4.432118 8.173922 9.336195 7.230795 8.160582 39 H 6.776666 9.925325 11.031997 9.501242 10.452834 40 H 7.123161 8.895820 8.799691 9.049852 9.978341 41 H 4.920463 6.860568 6.531161 6.602168 7.519027 42 H 5.269990 6.508338 2.254662 3.352163 3.524779 43 H 4.697984 6.961977 3.828266 2.595742 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173340 6.618581 6.149646 0.000000 10 N 15.666125 14.235519 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805133 15.400706 12 C 1.323167 2.200120 1.340179 7.188394 14.596597 13 C 3.609618 2.432534 1.452941 4.917622 12.381936 14 C 4.478349 2.869646 2.437466 3.778631 11.382374 15 C 4.910968 3.727003 3.281248 3.577895 10.926558 16 C 5.526697 4.201889 4.193125 3.978218 11.036162 17 C 6.100648 5.144141 5.121246 4.764452 11.226541 18 C 6.362682 5.813272 5.490808 5.029013 11.068832 19 C 5.631279 5.336080 4.736715 4.990881 11.295122 20 C 4.745823 4.253255 3.528901 4.469126 11.370684 21 C 5.770391 4.327603 3.756790 2.409107 9.955504 22 C 7.078235 5.392282 5.045499 1.301669 8.877460 23 C 9.190057 7.256638 7.183271 2.307292 7.767109 24 C 9.293231 7.566122 7.257007 1.377055 6.865374 25 C 10.618420 8.979261 8.586954 2.459699 5.389593 26 C 11.799284 10.040439 9.745721 3.737191 4.831676 27 C 13.031528 11.342206 10.983330 4.876923 3.509229 28 C 13.201561 11.689194 11.194521 5.074810 2.595169 29 C 12.166218 10.800935 10.209805 4.230107 3.509801 30 C 10.840770 9.427500 8.869341 2.846610 4.832445 31 C 14.558936 13.095023 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554787 16.146892 33 H 2.151106 3.228110 2.128626 7.335945 14.520219 34 H 5.849464 4.196337 4.458590 4.074386 11.136488 35 H 7.391651 6.893311 6.574818 5.479050 10.800969 36 H 6.017839 4.873648 4.030569 2.576296 9.735617 37 H 10.051805 8.035422 8.076327 3.350236 7.729769 38 H 11.846153 9.956012 9.789014 4.091130 5.632954 39 H 13.942805 12.180179 11.882101 5.839034 3.491947 40 H 12.479173 11.273902 10.588505 4.862951 3.493083 41 H 10.062336 8.801791 8.150159 2.480962 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171467 43 H 4.155963 2.792337 2.085204 5.149538 12.512083 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612652 1.517840 0.000000 15 C 4.645645 4.114301 2.695744 1.577388 0.000000 16 C 5.022738 5.027737 3.891037 2.589657 1.476471 17 C 5.728360 5.713254 4.984774 3.826577 2.448481 18 C 6.292935 5.846757 5.306316 4.376083 2.812364 19 C 5.791609 4.944930 4.520748 3.905632 2.442101 20 C 4.865346 3.896873 3.187936 2.689687 1.467322 21 C 5.470360 4.785868 2.599133 1.467167 1.586473 22 C 6.606363 6.171982 3.887747 2.619463 2.679733 23 C 8.505349 8.404683 6.089232 4.792605 4.887779 24 C 8.791702 8.375985 6.050790 4.834704 4.713027 25 C 10.189129 9.646968 7.336457 6.189840 5.937992 26 C 11.279898 10.865243 8.500219 7.333213 7.179260 27 C 12.569536 12.058004 9.711219 8.584657 8.344794 28 C 12.872749 12.166299 9.906935 8.852478 8.463098 29 C 11.938175 11.099420 8.935711 7.939739 7.447836 30 C 10.575023 9.796140 7.606982 6.570267 6.118737 31 C 14.267811 13.502746 11.269000 10.247556 9.817097 32 H 1.080241 3.137408 4.463141 4.870757 5.412258 33 H 3.151316 1.079551 2.875801 4.062001 4.425162 34 H 5.110746 5.455504 4.160092 2.758282 2.217626 35 H 7.344699 6.893866 6.352800 5.386285 3.812875 36 H 5.942259 4.881175 2.756778 2.175344 2.211878 37 H 9.280253 9.329166 7.031023 5.733449 5.866067 38 H 11.216779 10.978726 8.584425 7.387145 7.378663 39 H 13.423798 12.994111 10.615887 9.476088 9.294656 40 H 12.359277 11.379014 9.330764 8.420098 7.826563 41 H 9.895980 8.990342 6.913064 5.949656 5.389094 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904365 3.175888 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741352 4.074378 3.659007 2.644538 22 C 3.098136 4.146481 4.665076 4.599596 3.857582 23 C 4.748972 5.607968 6.340011 6.639627 6.124036 24 C 4.809403 5.543639 5.970781 6.148826 5.719938 25 C 6.040926 6.588721 6.823552 7.025075 6.759299 26 C 7.158623 7.707394 8.051507 8.348662 8.088132 27 C 8.344274 8.780544 8.990147 9.289448 9.131964 28 C 8.571418 8.888127 8.870734 9.091454 9.043098 29 C 7.672988 7.947834 7.781662 7.900403 7.884194 30 C 6.366488 6.747142 6.681478 6.777198 6.654643 31 C 9.926310 10.165990 10.063037 10.287630 10.314569 32 H 5.547578 6.175086 6.865761 6.523176 5.705503 33 H 5.512913 6.113378 6.001592 4.919204 3.920733 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395214 4.393310 3.715558 2.709083 37 H 5.579845 6.384201 7.203218 7.608185 7.135639 38 H 7.262642 7.902400 8.425957 8.776088 8.434433 39 H 9.230056 9.676640 9.957066 10.306625 10.140546 40 H 8.130075 8.300106 7.946980 7.990537 8.072029 41 H 5.773665 6.113708 5.893163 5.864587 5.763502 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295447 7.319365 9.048542 9.453893 10.879170 33 H 5.003008 6.456210 8.792535 8.603229 9.779517 34 H 2.953479 3.063033 4.299729 4.663301 5.987362 35 H 4.923413 5.325346 6.754654 6.300159 6.963826 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840318 2.737433 2.738096 2.162747 39 H 8.220321 6.865122 5.070723 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758853 4.154233 6.485943 6.219239 7.373018 43 H 3.082915 4.120038 6.095584 6.159885 7.451860 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912833 13.227971 13.598342 12.712991 11.340649 33 H 11.050876 12.175495 12.169775 11.034498 9.786389 34 H 6.960546 8.219207 8.620569 7.867104 6.541919 35 H 8.145426 8.963258 8.751266 7.671504 6.704278 36 H 6.255147 7.325408 7.327908 6.258897 4.971223 37 H 2.922554 4.252530 5.282346 5.303576 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736075 9.783907 8.717538 7.449434 43 H 8.518500 9.747287 10.032382 9.151073 7.833127 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458529 4.166984 0.000000 34 H 10.006973 5.504093 6.080869 0.000000 35 H 9.853129 7.879730 6.995909 4.191210 0.000000 36 H 8.646045 6.865145 4.864155 3.963009 5.178554 37 H 6.621965 9.745314 9.770883 5.004840 7.558325 38 H 4.582937 11.781740 11.257356 6.905174 8.589667 39 H 2.675690 14.045567 13.147773 9.024565 9.917500 40 H 2.676309 13.174803 11.220716 8.448213 7.758619 41 H 4.595884 10.705697 8.914607 6.104871 5.946228 42 H 11.092773 5.195701 2.573314 4.785295 6.272446 43 H 11.397367 4.810909 3.530618 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279709 0.000000 39 H 8.314144 4.705901 2.453791 0.000000 40 H 6.590736 6.321169 4.956572 4.303199 0.000000 41 H 4.194838 4.776305 4.296273 4.955355 2.475330 42 H 2.491768 7.491311 8.824402 10.690178 8.997795 43 H 3.227704 6.971435 8.519132 10.597560 9.609820 41 42 43 41 H 0.000000 42 H 6.657784 0.000000 43 H 7.235670 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796603809 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455121940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000012 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2475. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3268 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001347 -0.000000317 -0.000000095 2 9 -0.000000255 -0.000001659 0.000000077 3 9 -0.000001152 0.000001187 0.000000192 4 8 0.000001160 0.000000625 -0.000000054 5 1 0.000001178 0.000000819 -0.000000121 6 7 0.000000033 0.000002049 -0.000000063 7 7 0.000000637 0.000001582 -0.000000094 8 7 0.000000306 0.000001733 -0.000000086 9 7 0.000000012 -0.000000105 -0.000000011 10 7 -0.000001116 -0.000001890 0.000000116 11 6 0.000000705 0.000001580 -0.000000019 12 6 -0.000000095 0.000002006 0.000000032 13 6 0.000000210 0.000001704 -0.000000057 14 6 0.000000331 0.000000836 -0.000000038 15 6 -0.000000189 0.000000308 -0.000000034 16 6 -0.000000007 -0.000000454 0.000000013 17 6 -0.000000487 -0.000000985 0.000000034 18 6 -0.000001286 -0.000000872 0.000000172 19 6 -0.000001461 -0.000000091 0.000000179 20 6 -0.000001150 0.000000334 -0.000000070 21 6 0.000000020 0.000000534 -0.000000039 22 6 0.000000421 0.000000060 -0.000000015 23 6 0.000001239 -0.000000717 -0.000000131 24 6 0.000000471 -0.000000569 -0.000000033 25 6 0.000000155 -0.000000859 -0.000000032 26 6 0.000000663 -0.000001241 -0.000000053 27 6 0.000000356 -0.000001402 0.000000034 28 6 -0.000000481 -0.000001406 0.000000076 29 6 -0.000000934 -0.000001107 0.000000171 30 6 -0.000000571 -0.000000828 0.000000066 31 6 -0.000000532 -0.000001858 -0.000000037 32 1 0.000001018 0.000001457 -0.000000104 33 1 -0.000000671 0.000002366 0.000000058 34 1 0.000000592 -0.000000608 -0.000000030 35 1 -0.000001631 -0.000001353 0.000000150 36 1 -0.000000406 0.000000895 0.000000031 37 1 0.000001648 -0.000001054 -0.000000140 38 1 0.000001254 -0.000001289 -0.000000108 39 1 0.000000708 -0.000001775 -0.000000070 40 1 -0.000001489 -0.000001042 0.000000130 41 1 -0.000000920 -0.000000531 0.000000081 42 1 -0.000000318 0.000001905 0.000000018 43 1 0.000000689 0.000002036 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000055 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= 4.64D-11 DEPred=-7.38D-12 R=-6.29D+00 Trust test=-6.29D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.10298655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873141D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 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0.00000 -0.00000 -0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 0.00000 0.00000 0.00000 0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 -0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 0.00000 0.00000 0.00001 0.00001 2.79425 D74 -0.24736 -0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 0.00001 0.00001 -0.05143 D76 3.07329 0.00000 0.00000 0.00001 0.00001 3.07330 D77 1.28509 0.00000 0.00000 0.00001 0.00001 1.28510 D78 -1.87336 0.00000 0.00000 0.00001 0.00001 -1.87335 D79 -2.66927 0.00000 0.00000 0.00001 0.00001 -2.66926 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 -0.00000 -0.00000 -2.95250 D86 0.18970 0.00000 0.00000 -0.00000 -0.00000 0.18969 D87 0.19964 0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94134 0.00000 0.00000 -0.00000 -0.00000 -2.94135 D89 -3.13200 0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13399 D94 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.068654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727215 5.241086 7.313615 2 9 0 -1.081360 8.017140 3.886902 3 9 0 3.942449 9.708331 4.066153 4 8 0 3.113869 5.632730 4.849607 5 1 0 3.282128 5.418398 3.910316 6 7 0 5.206247 7.486945 0.927399 7 7 0 4.349416 6.049173 2.434144 8 7 0 4.957287 7.084205 3.061987 9 7 0 2.067187 7.504670 8.473890 10 7 0 -0.540587 9.411110 15.373816 11 6 0 4.522824 6.339686 1.157282 12 6 0 5.457087 7.928639 2.149183 13 6 0 4.960865 7.154023 4.513245 14 6 0 3.562653 6.916479 5.053997 15 6 0 2.450275 8.030524 4.955649 16 6 0 1.092425 7.559616 4.617341 17 6 0 0.153113 8.435554 4.211299 18 6 0 0.395682 9.854132 4.353577 19 6 0 1.685394 10.264654 4.333170 20 6 0 2.693469 9.394605 4.472769 21 6 0 3.119547 7.537864 6.307040 22 6 0 2.338264 6.871693 7.369263 23 6 0 1.066925 5.465428 8.879551 24 6 0 1.346008 6.720200 9.346120 25 6 0 0.942467 7.281829 10.650002 26 6 0 0.409305 6.470508 11.659566 27 6 0 0.024137 7.012984 12.874863 28 6 0 0.174528 8.386492 13.099246 29 6 0 0.712707 9.206916 12.101774 30 6 0 1.092265 8.653150 10.889197 31 6 0 -0.220867 8.953119 14.357194 32 1 0 4.143347 5.700717 0.373294 33 1 0 5.982898 8.833422 2.414365 34 1 0 0.856109 6.508073 4.713489 35 1 0 -0.443183 10.491876 4.627523 36 1 0 3.765450 8.310117 6.711938 37 1 0 0.508863 4.673437 9.356970 38 1 0 0.301171 5.402504 11.506946 39 1 0 -0.386376 6.377576 13.651148 40 1 0 0.829840 10.270149 12.277753 41 1 0 1.509405 9.282302 10.112204 42 1 0 5.360753 8.120041 4.807264 43 1 0 5.603798 6.363897 4.908946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950592 5.303858 0.000000 4 O 2.854388 4.920585 4.232123 0.000000 5 H 3.745883 5.078783 4.343251 0.978016 0.000000 6 N 7.611262 6.969489 4.047656 4.816625 4.108396 7 N 5.598052 5.956234 4.027221 2.744897 1.927710 8 N 5.648610 6.165720 2.987353 2.949670 2.510126 9 N 2.566248 5.587166 5.272653 4.211310 5.162830 10 N 9.354083 11.583816 12.167547 11.763937 12.726616 11 C 6.850022 6.455351 4.488445 4.014749 3.157103 12 C 6.914206 6.766002 3.022615 4.249018 3.759434 13 C 4.685925 6.135613 2.785955 2.416375 2.488790 14 C 3.358816 4.913290 2.985719 1.375207 1.905504 15 C 3.723410 3.689830 2.415123 2.490185 2.933923 16 C 3.612261 2.338420 3.611568 2.802334 3.143168 17 C 4.723006 1.343215 4.000012 4.126662 4.357127 18 C 5.640479 2.402911 3.561380 5.045278 5.310724 19 C 5.841321 3.592408 2.339892 4.874625 5.120016 20 C 5.124039 4.060786 1.350449 3.804004 4.058707 21 C 2.868269 4.871796 3.226402 2.398683 3.203569 22 C 1.742228 5.013253 4.640092 2.912947 3.868754 23 C 1.714196 6.004407 7.031334 4.523099 5.440830 24 C 2.542474 6.113692 6.599127 4.952430 5.915338 25 C 3.988977 7.097611 7.631177 6.409298 7.373585 26 C 4.704854 8.064022 8.979227 7.375099 8.331321 27 C 6.080097 9.111196 10.010566 8.709552 9.670590 28 C 6.765940 9.304889 9.876298 9.180386 10.144121 29 C 6.299484 8.492253 8.674898 8.434116 9.383751 30 C 4.982984 7.359435 7.469329 7.048863 7.997743 31 C 8.196720 10.547205 11.126952 10.608472 11.571625 32 H 7.363221 6.708862 5.453305 4.593672 3.651292 33 H 7.417436 7.262122 2.767183 4.940259 4.603739 34 H 3.020718 2.591199 4.492904 2.425332 2.778138 35 H 6.284625 2.660847 4.490306 6.026047 6.335023 36 H 3.733010 5.617670 2.997750 3.325844 4.055209 37 H 2.445793 6.605361 8.070465 5.293640 6.157272 38 H 4.432119 8.173908 9.336190 7.230798 8.160585 39 H 6.776666 9.925305 11.031989 9.501245 10.452835 40 H 7.123161 8.895792 8.799679 9.049852 9.978337 41 H 4.920463 6.860545 6.531151 6.602167 7.519023 42 H 5.269988 6.508338 2.254660 3.352163 3.524780 43 H 4.697982 6.961977 3.828265 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618578 6.149647 0.000000 10 N 15.666126 14.235515 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400703 12 C 1.323167 2.200120 1.340179 7.188399 14.596600 13 C 3.609618 2.432535 1.452941 4.917624 12.381940 14 C 4.478353 2.869642 2.437466 3.778631 11.382374 15 C 4.910974 3.726993 3.281247 3.577890 10.926550 16 C 5.526708 4.201878 4.193126 3.978209 11.036146 17 C 6.100658 5.144128 5.121245 4.764442 11.226519 18 C 6.362689 5.813256 5.490805 5.029004 11.068810 19 C 5.631284 5.336066 4.736713 4.990875 11.295105 20 C 4.745827 4.253242 3.528899 4.469122 11.370674 21 C 5.770395 4.327598 3.756789 2.409107 9.955504 22 C 7.078240 5.392279 5.045500 1.301669 8.877460 23 C 9.190062 7.256637 7.183273 2.307292 7.767109 24 C 9.293235 7.566119 7.257008 1.377055 6.865374 25 C 10.618423 8.979258 8.586956 2.459699 5.389593 26 C 11.799288 10.040439 9.745723 3.737191 4.831676 27 C 13.031532 11.342204 10.983332 4.876923 3.509229 28 C 13.201563 11.689190 11.194521 5.074810 2.595169 29 C 12.166219 10.800929 10.209805 4.230107 3.509801 30 C 10.840771 9.427495 8.869340 2.846610 4.832445 31 C 14.558937 13.095019 12.565342 6.476610 1.159956 32 H 2.151139 2.100235 3.131391 8.554785 16.146887 33 H 2.151106 3.228110 2.128626 7.335953 14.520226 34 H 5.849477 4.196332 4.458593 4.074375 11.136470 35 H 7.391657 6.893296 6.574816 5.479042 10.800943 36 H 6.017840 4.873644 4.030568 2.576298 9.735619 37 H 10.051811 8.035422 8.076329 3.350236 7.729769 38 H 11.846159 9.956014 9.789017 4.091130 5.632954 39 H 13.942810 12.180179 11.882104 5.839034 3.491947 40 H 12.479172 11.273895 10.588504 4.862950 3.493082 41 H 10.062335 8.801783 8.150158 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966930 12.171470 43 H 4.155960 2.792342 2.085205 5.149543 12.512093 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612657 1.517840 0.000000 15 C 4.645642 4.114310 2.695744 1.577388 0.000000 16 C 5.022737 5.027749 3.891037 2.589657 1.476470 17 C 5.728356 5.713267 4.984774 3.826577 2.448481 18 C 6.292927 5.846768 5.306315 4.376083 2.812364 19 C 5.791602 4.944940 4.520748 3.905633 2.442101 20 C 4.865339 3.896882 3.187935 2.689687 1.467322 21 C 5.470359 4.785872 2.599132 1.467167 1.586473 22 C 6.606364 6.171987 3.887748 2.619464 2.679733 23 C 8.505352 8.404688 6.089232 4.792606 4.887779 24 C 8.791703 8.375989 6.050792 4.834704 4.713024 25 C 10.189128 9.646972 7.336460 6.189841 5.937987 26 C 11.279899 10.865248 8.500223 7.333214 7.179255 27 C 12.569536 12.058009 9.711222 8.584658 8.344788 28 C 12.872747 12.166303 9.906938 8.852478 8.463091 29 C 11.938170 11.099423 8.935714 7.939739 7.447828 30 C 10.575019 9.796143 7.606984 6.570266 6.118729 31 C 14.267808 13.502750 11.269003 10.247556 9.817089 32 H 1.080241 3.137408 4.463141 4.870756 5.412252 33 H 3.151316 1.079551 2.875800 4.062008 4.425177 34 H 5.110750 5.455517 4.160093 2.758282 2.217626 35 H 7.344691 6.893877 6.352799 5.386285 3.812876 36 H 5.942257 4.881177 2.756777 2.175344 2.211878 37 H 9.280256 9.329171 7.031024 5.733449 5.866067 38 H 11.216783 10.978731 8.584429 7.387146 7.378660 39 H 13.423799 12.994116 10.615891 9.476089 9.294651 40 H 12.359270 11.379017 9.330767 8.420097 7.826554 41 H 9.895974 8.990344 6.913066 5.949655 5.389085 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741352 4.074378 3.659009 2.644538 22 C 3.098133 4.146478 4.665075 4.599596 3.857581 23 C 4.748969 5.607965 6.340010 6.639627 6.124035 24 C 4.809394 5.543629 5.970774 6.148821 5.719934 25 C 6.040915 6.588707 6.823539 7.025066 6.759292 26 C 7.158613 7.707381 8.051495 8.348653 8.088127 27 C 8.344262 8.780529 8.990133 9.289437 9.131957 28 C 8.571404 8.888108 8.870716 9.091441 9.043089 29 C 7.672973 7.947814 7.781642 7.900388 7.884184 30 C 6.366474 6.747124 6.681461 6.777185 6.654634 31 C 9.926295 10.165969 10.063017 10.287615 10.314559 32 H 5.547574 6.175078 6.865749 6.523165 5.705493 33 H 5.512931 6.113400 6.001614 4.919226 3.920752 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395214 4.393311 3.715560 2.709083 37 H 5.579843 6.384200 7.203218 7.608186 7.135639 38 H 7.262635 7.902391 8.425949 8.776083 8.434429 39 H 9.230045 9.676625 9.957052 10.306615 10.140540 40 H 8.130059 8.300083 7.946958 7.990520 8.072018 41 H 5.773650 6.113688 5.893144 5.864573 5.763492 42 H 4.309150 5.251117 5.278715 4.281634 2.975030 43 H 4.676245 5.872686 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486315 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295445 7.319365 9.048544 9.453892 10.879168 33 H 5.003016 6.456218 8.792542 8.603237 9.779524 34 H 2.953477 3.063028 4.299724 4.663290 5.987349 35 H 4.923415 5.325346 6.754654 6.300151 6.963812 36 H 1.085130 2.130258 4.480272 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737434 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953960 6.157769 5.889765 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679169 2.147681 42 H 2.758851 4.154232 6.485942 6.219240 7.373020 43 H 3.082915 4.120040 6.095586 6.159890 7.451867 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912833 13.227970 13.598337 12.712985 11.340643 33 H 11.050883 12.175502 12.169782 11.034505 9.786397 34 H 6.960533 8.219193 8.620553 7.867088 6.541903 35 H 8.145414 8.963241 8.751246 7.671482 6.704258 36 H 6.255149 7.325409 7.327910 6.258899 4.971225 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736077 9.783909 8.717540 7.449436 43 H 8.518508 9.747295 10.032391 9.151082 7.833135 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458536 4.166984 0.000000 34 H 10.006957 5.504095 6.080887 0.000000 35 H 9.853106 7.879716 6.995931 4.191209 0.000000 36 H 8.646047 6.865143 4.864160 3.963007 5.178556 37 H 6.621966 9.745318 9.770890 5.004836 7.558326 38 H 4.582937 11.781743 11.257364 6.905164 8.589658 39 H 2.675690 14.045567 13.147780 9.024553 9.917485 40 H 2.676309 13.174794 11.220723 8.448195 7.758594 41 H 4.595884 10.705689 8.914614 6.104855 5.946208 42 H 11.092775 5.195700 2.573314 4.785295 6.272446 43 H 11.397376 4.810912 3.530609 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591475 2.279709 0.000000 39 H 8.314145 4.705902 2.453791 0.000000 40 H 6.590739 6.321170 4.956572 4.303199 0.000000 41 H 4.194841 4.776305 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824404 10.690180 8.997797 43 H 3.227704 6.971437 8.519139 10.597569 9.609828 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235677 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799245435 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457763510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000013 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2382 1525. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001304 -0.000000209 -0.000000148 2 9 -0.000000268 -0.000001666 -0.000000000 3 9 -0.000001282 0.000001094 0.000000011 4 8 0.000001022 0.000000652 -0.000000120 5 1 0.000001206 0.000000747 -0.000000138 6 7 -0.000000016 0.000001977 0.000000001 7 7 0.000001065 0.000001341 -0.000000096 8 7 0.000000221 0.000001813 0.000000041 9 7 0.000000116 -0.000000160 0.000000013 10 7 -0.000000865 -0.000002023 0.000000093 11 6 0.000000664 0.000001662 -0.000000152 12 6 -0.000000301 0.000002153 -0.000000013 13 6 0.000000240 0.000001686 -0.000000000 14 6 0.000000434 0.000000923 0.000000013 15 6 -0.000000363 0.000000169 0.000000066 16 6 0.000000033 -0.000000496 -0.000000008 17 6 -0.000000458 -0.000000977 0.000000068 18 6 -0.000001296 -0.000000859 0.000000075 19 6 -0.000001613 -0.000000121 0.000000079 20 6 -0.000000782 0.000000496 0.000000279 21 6 0.000000010 0.000000618 -0.000000022 22 6 0.000000398 0.000000077 -0.000000071 23 6 0.000001155 -0.000000714 -0.000000075 24 6 0.000000512 -0.000000607 -0.000000053 25 6 0.000000227 -0.000000905 0.000000015 26 6 0.000000626 -0.000001221 -0.000000061 27 6 0.000000356 -0.000001624 -0.000000074 28 6 -0.000000359 -0.000001464 0.000000022 29 6 -0.000000839 -0.000001052 0.000000003 30 6 -0.000000574 -0.000000785 0.000000058 31 6 -0.000000929 -0.000001576 0.000000212 32 1 0.000001046 0.000001444 -0.000000106 33 1 -0.000000762 0.000002387 0.000000040 34 1 0.000000600 -0.000000621 -0.000000073 35 1 -0.000001628 -0.000001336 0.000000180 36 1 -0.000000413 0.000000922 0.000000035 37 1 0.000001635 -0.000001054 -0.000000149 38 1 0.000001226 -0.000001272 -0.000000109 39 1 0.000000702 -0.000001785 -0.000000033 40 1 -0.000001475 -0.000001010 0.000000157 41 1 -0.000000952 -0.000000533 0.000000099 42 1 -0.000000296 0.000001883 0.000000017 43 1 0.000000673 0.000002025 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000055 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= -5.50D-11 DEPred=-1.07D-11 R= 5.15D+00 Trust test= 5.15D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-5.95116692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 -0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 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A63 2.07306 -0.00000 0.00000 0.00000 0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00000 0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12303 0.00000 0.00000 -0.00000 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-0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.064578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727202 5.241094 7.313610 2 9 0 -1.081358 8.017140 3.886886 3 9 0 3.942447 9.708332 4.066146 4 8 0 3.113868 5.632733 4.849609 5 1 0 3.282134 5.418396 3.910321 6 7 0 5.206243 7.486941 0.927402 7 7 0 4.349433 6.049161 2.434151 8 7 0 4.957291 7.084203 3.061992 9 7 0 2.067186 7.504673 8.473891 10 7 0 -0.540573 9.411101 15.373827 11 6 0 4.522836 6.339674 1.157288 12 6 0 5.457078 7.928642 2.149186 13 6 0 4.960865 7.154026 4.513249 14 6 0 3.562651 6.916483 5.053998 15 6 0 2.450273 8.030527 4.955645 16 6 0 1.092424 7.559617 4.617333 17 6 0 0.153113 8.435555 4.211287 18 6 0 0.395681 9.854133 4.353566 19 6 0 1.685392 10.264655 4.333162 20 6 0 2.693468 9.394608 4.472765 21 6 0 3.119541 7.537869 6.307039 22 6 0 2.338258 6.871699 7.369261 23 6 0 1.066915 5.465434 8.879547 24 6 0 1.346004 6.720203 9.346120 25 6 0 0.942468 7.281830 10.650004 26 6 0 0.409305 6.470507 11.659566 27 6 0 0.024139 7.012981 12.874865 28 6 0 0.174534 8.386488 13.099252 29 6 0 0.712714 9.206913 12.101781 30 6 0 1.092270 8.653149 10.889203 31 6 0 -0.220858 8.953113 14.357202 32 1 0 4.143366 5.700698 0.373302 33 1 0 5.982877 8.833432 2.414365 34 1 0 0.856109 6.508074 4.713478 35 1 0 -0.443185 10.491877 4.627511 36 1 0 3.765442 8.310124 6.711937 37 1 0 0.508851 4.673444 9.356964 38 1 0 0.301167 5.402504 11.506943 39 1 0 -0.386375 6.377572 13.651149 40 1 0 0.829849 10.270146 12.277763 41 1 0 1.509410 9.282302 10.112210 42 1 0 5.360751 8.120045 4.807267 43 1 0 5.603797 6.363902 4.908955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228468 0.000000 3 F 5.950592 5.303855 0.000000 4 O 2.854387 4.920584 4.232123 0.000000 5 H 3.745881 5.078787 4.343252 0.978016 0.000000 6 N 7.611255 6.969475 4.047650 4.816620 4.108391 7 N 5.598052 5.956246 4.027229 2.744899 1.927710 8 N 5.648608 6.165720 2.987354 2.949669 2.510124 9 N 2.566248 5.587179 5.272659 4.211309 5.162831 10 N 9.354083 11.583843 12.167558 11.763935 12.726616 11 C 6.850017 6.455353 4.488447 4.014746 3.157100 12 C 6.914200 6.765987 3.022605 4.249013 3.759429 13 C 4.685926 6.135614 2.785957 2.416375 2.488789 14 C 3.358816 4.913290 2.985719 1.375207 1.905505 15 C 3.723407 3.689830 2.415124 2.490184 2.933926 16 C 3.612257 2.338420 3.611566 2.802333 3.143171 17 C 4.723001 1.343215 4.000010 4.126661 4.357132 18 C 5.640473 2.402911 3.561379 5.045277 5.310729 19 C 5.841316 3.592407 2.339892 4.874624 5.120020 20 C 5.124036 4.060786 1.350449 3.804004 4.058710 21 C 2.868269 4.871796 3.226405 2.398683 3.203570 22 C 1.742228 5.013257 4.640095 2.912946 3.868754 23 C 1.714196 6.004411 7.031337 4.523097 5.440829 24 C 2.542474 6.113704 6.599133 4.952428 5.915337 25 C 3.988977 7.097628 7.631185 6.409297 7.373585 26 C 4.704853 8.064038 8.979233 7.375096 8.331320 27 C 6.080096 9.111215 10.010574 8.709549 9.670589 28 C 6.765939 9.304911 9.876308 9.180385 10.144122 29 C 6.299483 8.492277 8.674909 8.434116 9.383752 30 C 4.982983 7.359457 7.469339 7.048863 7.997745 31 C 8.196720 10.547229 11.126963 10.608471 11.571625 32 H 7.363216 6.708868 5.453310 4.593670 3.651290 33 H 7.417430 7.262098 2.767162 4.940253 4.603734 34 H 3.020716 2.591199 4.492902 2.425330 2.778139 35 H 6.284618 2.660848 4.490306 6.026046 6.335027 36 H 3.733011 5.617671 2.997754 3.325844 4.055210 37 H 2.445793 6.605364 8.070467 5.293638 6.157271 38 H 4.432118 8.173920 9.336195 7.230795 8.160581 39 H 6.776665 9.925322 11.031997 9.501242 10.452833 40 H 7.123161 8.895818 8.799691 9.049852 9.978340 41 H 4.920463 6.860567 6.531161 6.602167 7.519026 42 H 5.269990 6.508338 2.254663 3.352163 3.524779 43 H 4.697984 6.961977 3.828267 2.595742 2.698401 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173340 6.618581 6.149646 0.000000 10 N 15.666125 14.235519 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805133 15.400706 12 C 1.323167 2.200120 1.340179 7.188394 14.596597 13 C 3.609618 2.432534 1.452941 4.917622 12.381937 14 C 4.478349 2.869646 2.437466 3.778630 11.382374 15 C 4.910967 3.727003 3.281248 3.577895 10.926558 16 C 5.526697 4.201889 4.193125 3.978218 11.036161 17 C 6.100647 5.144141 5.121246 4.764452 11.226540 18 C 6.362681 5.813272 5.490807 5.029013 11.068830 19 C 5.631278 5.336080 4.736715 4.990881 11.295121 20 C 4.745822 4.253255 3.528901 4.469126 11.370684 21 C 5.770391 4.327603 3.756790 2.409107 9.955505 22 C 7.078235 5.392282 5.045499 1.301669 8.877461 23 C 9.190056 7.256637 7.183271 2.307292 7.767109 24 C 9.293231 7.566121 7.257007 1.377055 6.865374 25 C 10.618420 8.979261 8.586954 2.459699 5.389593 26 C 11.799284 10.040439 9.745721 3.737191 4.831676 27 C 13.031528 11.342206 10.983330 4.876923 3.509229 28 C 13.201561 11.689194 11.194521 5.074810 2.595169 29 C 12.166218 10.800935 10.209805 4.230107 3.509801 30 C 10.840770 9.427500 8.869341 2.846610 4.832445 31 C 14.558936 13.095024 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554787 16.146892 33 H 2.151106 3.228110 2.128626 7.335945 14.520219 34 H 5.849463 4.196337 4.458590 4.074386 11.136486 35 H 7.391650 6.893311 6.574818 5.479050 10.800966 36 H 6.017839 4.873649 4.030569 2.576296 9.735618 37 H 10.051805 8.035422 8.076327 3.350236 7.729769 38 H 11.846153 9.956012 9.789014 4.091130 5.632954 39 H 13.942805 12.180179 11.882102 5.839034 3.491947 40 H 12.479173 11.273903 10.588505 4.862951 3.493083 41 H 10.062336 8.801791 8.150159 2.480962 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171468 43 H 4.155963 2.792337 2.085204 5.149538 12.512084 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612652 1.517840 0.000000 15 C 4.645644 4.114301 2.695744 1.577388 0.000000 16 C 5.022737 5.027736 3.891037 2.589657 1.476471 17 C 5.728359 5.713254 4.984774 3.826577 2.448481 18 C 6.292934 5.846756 5.306316 4.376083 2.812364 19 C 5.791609 4.944930 4.520749 3.905632 2.442101 20 C 4.865346 3.896873 3.187936 2.689687 1.467322 21 C 5.470360 4.785868 2.599133 1.467167 1.586473 22 C 6.606363 6.171982 3.887747 2.619463 2.679733 23 C 8.505349 8.404682 6.089231 4.792605 4.887779 24 C 8.791702 8.375984 6.050790 4.834704 4.713027 25 C 10.189129 9.646968 7.336457 6.189840 5.937992 26 C 11.279897 10.865243 8.500220 7.333213 7.179259 27 C 12.569535 12.058004 9.711219 8.584657 8.344793 28 C 12.872749 12.166300 9.906935 8.852478 8.463098 29 C 11.938175 11.099420 8.935712 7.939739 7.447836 30 C 10.575023 9.796140 7.606982 6.570267 6.118736 31 C 14.267811 13.502747 11.269000 10.247556 9.817096 32 H 1.080241 3.137408 4.463141 4.870757 5.412258 33 H 3.151316 1.079551 2.875801 4.062001 4.425161 34 H 5.110746 5.455504 4.160092 2.758282 2.217626 35 H 7.344698 6.893865 6.352799 5.386285 3.812875 36 H 5.942259 4.881175 2.756778 2.175344 2.211878 37 H 9.280252 9.329166 7.031023 5.733449 5.866066 38 H 11.216779 10.978725 8.584425 7.387145 7.378663 39 H 13.423797 12.994111 10.615887 9.476087 9.294655 40 H 12.359277 11.379015 9.330765 8.420098 7.826562 41 H 9.895980 8.990342 6.913065 5.949656 5.389093 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904365 3.175888 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741352 4.074378 3.659007 2.644538 22 C 3.098136 4.146481 4.665076 4.599596 3.857581 23 C 4.748971 5.607968 6.340011 6.639627 6.124035 24 C 4.809402 5.543638 5.970781 6.148826 5.719938 25 C 6.040925 6.588720 6.823551 7.025074 6.759298 26 C 7.158622 7.707392 8.051506 8.348661 8.088132 27 C 8.344273 8.780543 8.990146 9.289447 9.131963 28 C 8.571417 8.888126 8.870733 9.091454 9.043098 29 C 7.672988 7.947833 7.781661 7.900403 7.884194 30 C 6.366488 6.747141 6.681478 6.777198 6.654643 31 C 9.926309 10.165988 10.063036 10.287629 10.314568 32 H 5.547578 6.175086 6.865761 6.523176 5.705503 33 H 5.512912 6.113377 6.001591 4.919203 3.920732 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395214 4.393310 3.715558 2.709082 37 H 5.579844 6.384201 7.203218 7.608185 7.135639 38 H 7.262641 7.902399 8.425956 8.776088 8.434433 39 H 9.230055 9.676638 9.957065 10.306624 10.140546 40 H 8.130074 8.300104 7.946979 7.990536 8.072028 41 H 5.773664 6.113707 5.893162 5.864587 5.763502 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492885 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295447 7.319365 9.048542 9.453893 10.879170 33 H 5.003008 6.456210 8.792535 8.603229 9.779517 34 H 2.953479 3.063033 4.299729 4.663300 5.987361 35 H 4.923413 5.325346 6.754653 6.300158 6.963825 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737433 2.738096 2.162747 39 H 8.220321 6.865122 5.070723 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758853 4.154233 6.485943 6.219239 7.373019 43 H 3.082915 4.120038 6.095584 6.159885 7.451861 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912832 13.227970 13.598342 12.712991 11.340649 33 H 11.050876 12.175495 12.169775 11.034498 9.786389 34 H 6.960544 8.219206 8.620567 7.867103 6.541918 35 H 8.145425 8.963256 8.751265 7.671503 6.704277 36 H 6.255148 7.325408 7.327908 6.258897 4.971223 37 H 2.922554 4.252530 5.282346 5.303576 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736075 9.783908 8.717538 7.449434 43 H 8.518501 9.747288 10.032383 9.151074 7.833128 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458530 4.166984 0.000000 34 H 10.006972 5.504093 6.080868 0.000000 35 H 9.853127 7.879730 6.995908 4.191210 0.000000 36 H 8.646045 6.865146 4.864155 3.963009 5.178554 37 H 6.621965 9.745314 9.770883 5.004840 7.558324 38 H 4.582937 11.781739 11.257356 6.905173 8.589666 39 H 2.675690 14.045566 13.147773 9.024564 9.917498 40 H 2.676309 13.174803 11.220716 8.448212 7.758617 41 H 4.595884 10.705697 8.914607 6.104871 5.946228 42 H 11.092774 5.195701 2.573314 4.785295 6.272446 43 H 11.397368 4.810909 3.530618 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279708 0.000000 39 H 8.314144 4.705901 2.453791 0.000000 40 H 6.590737 6.321169 4.956572 4.303199 0.000000 41 H 4.194838 4.776305 4.296273 4.955355 2.475330 42 H 2.491769 7.491311 8.824402 10.690179 8.997795 43 H 3.227705 6.971435 8.519132 10.597561 9.609821 41 42 43 41 H 0.000000 42 H 6.657784 0.000000 43 H 7.235671 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797083159 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455601278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000011 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2896. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3448 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2896. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1956 61. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001333 -0.000000325 -0.000000085 2 9 -0.000000239 -0.000001657 0.000000067 3 9 -0.000001115 0.000001197 0.000000212 4 8 0.000001163 0.000000623 -0.000000093 5 1 0.000001197 0.000000822 -0.000000096 6 7 0.000000105 0.000002026 -0.000000036 7 7 0.000000579 0.000001584 -0.000000082 8 7 0.000000322 0.000001719 -0.000000118 9 7 -0.000000034 -0.000000103 -0.000000032 10 7 -0.000001080 -0.000001885 0.000000131 11 6 0.000000671 0.000001604 -0.000000001 12 6 -0.000000105 0.000002032 0.000000019 13 6 0.000000224 0.000001688 -0.000000069 14 6 0.000000335 0.000000844 -0.000000090 15 6 -0.000000169 0.000000333 -0.000000017 16 6 -0.000000013 -0.000000465 0.000000011 17 6 -0.000000517 -0.000000992 0.000000040 18 6 -0.000001253 -0.000000845 0.000000186 19 6 -0.000001400 -0.000000182 0.000000220 20 6 -0.000001266 0.000000376 -0.000000143 21 6 0.000000038 0.000000531 -0.000000010 22 6 0.000000418 0.000000064 0.000000003 23 6 0.000001238 -0.000000718 -0.000000133 24 6 0.000000485 -0.000000567 -0.000000029 25 6 0.000000142 -0.000000855 -0.000000039 26 6 0.000000670 -0.000001238 -0.000000034 27 6 0.000000340 -0.000001391 0.000000028 28 6 -0.000000478 -0.000001401 0.000000086 29 6 -0.000000931 -0.000001120 0.000000181 30 6 -0.000000596 -0.000000819 0.000000062 31 6 -0.000000556 -0.000001877 -0.000000073 32 1 0.000001004 0.000001459 -0.000000106 33 1 -0.000000660 0.000002356 0.000000057 34 1 0.000000590 -0.000000619 -0.000000027 35 1 -0.000001647 -0.000001347 0.000000142 36 1 -0.000000397 0.000000891 0.000000030 37 1 0.000001654 -0.000001054 -0.000000139 38 1 0.000001265 -0.000001292 -0.000000101 39 1 0.000000722 -0.000001775 -0.000000068 40 1 -0.000001485 -0.000001042 0.000000131 41 1 -0.000000923 -0.000000532 0.000000081 42 1 -0.000000314 0.000001919 0.000000013 43 1 0.000000682 0.000002037 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000065 Search for a local minimum. Step number 232 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 2.18D-11 DEPred=-1.06D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-8.41630886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 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2.19299 -0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02675 0.00000 0.00000 -0.00000 -0.00000 2.02675 A46 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 0.00000 0.00000 0.00000 0.00000 1.92618 A48 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 -0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 0.00000 0.00000 2.19513 A51 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93173 0.00000 0.00000 0.00000 0.00000 1.93173 A53 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 -0.00000 0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 -0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20778 -0.00000 0.00000 0.00000 0.00000 2.20778 A58 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A59 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 -0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 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1.28510 D78 -1.87336 0.00000 0.00000 0.00001 0.00001 -1.87335 D79 -2.66927 0.00000 0.00000 0.00001 0.00001 -2.66926 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95250 0.00000 0.00000 0.00000 0.00000 -2.95250 D86 0.18970 0.00000 0.00000 -0.00000 -0.00000 0.18970 D87 0.19964 0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94134 0.00000 0.00000 -0.00000 -0.00000 -2.94135 D89 -3.13200 0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 -0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.560850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727215 5.241085 7.313616 2 9 0 -1.081359 8.017139 3.886902 3 9 0 3.942449 9.708330 4.066154 4 8 0 3.113870 5.632729 4.849607 5 1 0 3.282128 5.418398 3.910316 6 7 0 5.206250 7.486947 0.927400 7 7 0 4.349412 6.049177 2.434143 8 7 0 4.957287 7.084206 3.061988 9 7 0 2.067185 7.504670 8.473889 10 7 0 -0.540582 9.411111 15.373817 11 6 0 4.522822 6.339691 1.157281 12 6 0 5.457091 7.928639 2.149185 13 6 0 4.960865 7.154022 4.513245 14 6 0 3.562653 6.916478 5.053997 15 6 0 2.450275 8.030523 4.955649 16 6 0 1.092425 7.559615 4.617341 17 6 0 0.153113 8.435553 4.211299 18 6 0 0.395682 9.854131 4.353577 19 6 0 1.685394 10.264653 4.333170 20 6 0 2.693469 9.394604 4.472769 21 6 0 3.119547 7.537863 6.307041 22 6 0 2.338263 6.871693 7.369263 23 6 0 1.066924 5.465428 8.879551 24 6 0 1.346006 6.720200 9.346120 25 6 0 0.942465 7.281830 10.650001 26 6 0 0.409305 6.470509 11.659566 27 6 0 0.024138 7.012985 12.874864 28 6 0 0.174528 8.386493 13.099246 29 6 0 0.712705 9.206917 12.101773 30 6 0 1.092263 8.653150 10.889196 31 6 0 -0.220865 8.953120 14.357195 32 1 0 4.143343 5.700724 0.373292 33 1 0 5.982905 8.833419 2.414368 34 1 0 0.856109 6.508072 4.713489 35 1 0 -0.443183 10.491875 4.627523 36 1 0 3.765449 8.310116 6.711938 37 1 0 0.508863 4.673437 9.356970 38 1 0 0.301172 5.402504 11.506947 39 1 0 -0.386374 6.377577 13.651150 40 1 0 0.829838 10.270150 12.277751 41 1 0 1.509401 9.282302 10.112201 42 1 0 5.360753 8.120040 4.807266 43 1 0 5.603798 6.363896 4.908946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950592 5.303858 0.000000 4 O 2.854389 4.920585 4.232123 0.000000 5 H 3.745884 5.078782 4.343251 0.978016 0.000000 6 N 7.611264 6.969490 4.047656 4.816626 4.108397 7 N 5.598052 5.956229 4.027217 2.744897 1.927710 8 N 5.648611 6.165720 2.987352 2.949671 2.510127 9 N 2.566248 5.587165 5.272652 4.211310 5.162830 10 N 9.354083 11.583818 12.167545 11.763937 12.726616 11 C 6.850023 6.455347 4.488441 4.014749 3.157103 12 C 6.914208 6.766005 3.022616 4.249019 3.759435 13 C 4.685926 6.135613 2.785955 2.416375 2.488790 14 C 3.358817 4.913290 2.985719 1.375207 1.905504 15 C 3.723411 3.689830 2.415123 2.490185 2.933922 16 C 3.612262 2.338420 3.611568 2.802334 3.143166 17 C 4.723006 1.343215 4.000012 4.126662 4.357126 18 C 5.640479 2.402911 3.561380 5.045278 5.310723 19 C 5.841321 3.592408 2.339892 4.874625 5.120015 20 C 5.124039 4.060786 1.350449 3.804004 4.058705 21 C 2.868269 4.871795 3.226402 2.398683 3.203569 22 C 1.742228 5.013253 4.640092 2.912948 3.868755 23 C 1.714196 6.004406 7.031334 4.523099 5.440831 24 C 2.542474 6.113691 6.599127 4.952431 5.915338 25 C 3.988977 7.097610 7.631176 6.409299 7.373586 26 C 4.704854 8.064022 8.979226 7.375099 8.331322 27 C 6.080097 9.111197 10.010565 8.709552 9.670591 28 C 6.765940 9.304889 9.876296 9.180386 10.144122 29 C 6.299484 8.492252 8.674896 8.434117 9.383751 30 C 4.982984 7.359434 7.469328 7.048864 7.997743 31 C 8.196720 10.547206 11.126951 10.608472 11.571625 32 H 7.363222 6.708855 5.453301 4.593673 3.651292 33 H 7.417439 7.262128 2.767187 4.940260 4.603741 34 H 3.020718 2.591199 4.492904 2.425332 2.778137 35 H 6.284625 2.660847 4.490306 6.026047 6.335021 36 H 3.733010 5.617670 2.997750 3.325844 4.055209 37 H 2.445793 6.605361 8.070465 5.293641 6.157273 38 H 4.432119 8.173909 9.336189 7.230799 8.160586 39 H 6.776666 9.925306 11.031988 9.501245 10.452836 40 H 7.123161 8.895791 8.799677 9.049852 9.978337 41 H 4.920463 6.860542 6.531149 6.602167 7.519023 42 H 5.269988 6.508339 2.254661 3.352163 3.524780 43 H 4.697983 6.961976 3.828265 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618576 6.149647 0.000000 10 N 15.666125 14.235513 13.682917 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400701 12 C 1.323167 2.200120 1.340179 7.188400 14.596599 13 C 3.609618 2.432535 1.452941 4.917625 12.381939 14 C 4.478354 2.869641 2.437466 3.778631 11.382373 15 C 4.910974 3.726989 3.281246 3.577889 10.926550 16 C 5.526708 4.201874 4.193125 3.978208 11.036147 17 C 6.100659 5.144123 5.121244 4.764440 11.226520 18 C 6.362689 5.813251 5.490804 5.029002 11.068810 19 C 5.631283 5.336060 4.736711 4.990874 11.295105 20 C 4.745827 4.253237 3.528897 4.469121 11.370673 21 C 5.770395 4.327596 3.756789 2.409107 9.955504 22 C 7.078240 5.392278 5.045500 1.301669 8.877460 23 C 9.190064 7.256637 7.183273 2.307292 7.767110 24 C 9.293236 7.566118 7.257009 1.377055 6.865374 25 C 10.618424 8.979257 8.586955 2.459699 5.389593 26 C 11.799289 10.040438 9.745723 3.737191 4.831676 27 C 13.031532 11.342203 10.983332 4.876923 3.509229 28 C 13.201562 11.689188 11.194521 5.074809 2.595169 29 C 12.166218 10.800927 10.209804 4.230107 3.509801 30 C 10.840770 9.427493 8.869340 2.846610 4.832445 31 C 14.558937 13.095017 12.565341 6.476609 1.159956 32 H 2.151139 2.100235 3.131391 8.554783 16.146885 33 H 2.151106 3.228110 2.128626 7.335955 14.520226 34 H 5.849478 4.196328 4.458593 4.074374 11.136471 35 H 7.391657 6.893290 6.574814 5.479039 10.800943 36 H 6.017840 4.873642 4.030567 2.576299 9.735618 37 H 10.051813 8.035423 8.076329 3.350236 7.729770 38 H 11.846160 9.956014 9.789018 4.091130 5.632954 39 H 13.942810 12.180179 11.882104 5.839034 3.491947 40 H 12.479170 11.273892 10.588503 4.862950 3.493082 41 H 10.062335 8.801781 8.150157 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966930 12.171468 43 H 4.155960 2.792344 2.085205 5.149545 12.512093 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054504 3.612658 1.517840 0.000000 15 C 4.645639 4.114312 2.695744 1.577388 0.000000 16 C 5.022734 5.027751 3.891037 2.589657 1.476470 17 C 5.728352 5.713270 4.984774 3.826577 2.448481 18 C 6.292923 5.846770 5.306314 4.376083 2.812364 19 C 5.791597 4.944942 4.520748 3.905633 2.442101 20 C 4.865335 3.896884 3.187935 2.689687 1.467322 21 C 5.470358 4.785873 2.599132 1.467167 1.586473 22 C 6.606363 6.171988 3.887748 2.619464 2.679732 23 C 8.505352 8.404689 6.089233 4.792606 4.887779 24 C 8.791702 8.375990 6.050792 4.834704 4.713023 25 C 10.189127 9.646973 7.336460 6.189841 5.937986 26 C 11.279899 10.865249 8.500223 7.333214 7.179255 27 C 12.569536 12.058009 9.711222 8.584658 8.344788 28 C 12.872746 12.166303 9.906938 8.852478 8.463091 29 C 11.938169 11.099423 8.935714 7.939739 7.447828 30 C 10.575017 9.796144 7.606984 6.570266 6.118728 31 C 14.267806 13.502750 11.269003 10.247556 9.817089 32 H 1.080241 3.137408 4.463141 4.870755 5.412248 33 H 3.151316 1.079551 2.875800 4.062010 4.425181 34 H 5.110748 5.455520 4.160093 2.758282 2.217626 35 H 7.344686 6.893879 6.352799 5.386285 3.812876 36 H 5.942256 4.881177 2.756777 2.175344 2.211878 37 H 9.280257 9.329173 7.031024 5.733450 5.866067 38 H 11.216783 10.978732 8.584429 7.387147 7.378660 39 H 13.423799 12.994116 10.615890 9.476089 9.294651 40 H 12.359268 11.379016 9.330766 8.420096 7.826553 41 H 9.895972 8.990344 6.913066 5.949655 5.389084 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904367 3.175882 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741351 4.074378 3.659009 2.644538 22 C 3.098132 4.146477 4.665074 4.599595 3.857581 23 C 4.748969 5.607965 6.340010 6.639627 6.124035 24 C 4.809394 5.543628 5.970772 6.148820 5.719933 25 C 6.040914 6.588706 6.823538 7.025064 6.759292 26 C 7.158613 7.707381 8.051494 8.348653 8.088126 27 C 8.344263 8.780529 8.990132 9.289437 9.131956 28 C 8.571404 8.888108 8.870716 9.091440 9.043089 29 C 7.672973 7.947813 7.781640 7.900387 7.884183 30 C 6.366473 6.747122 6.681459 6.777183 6.654633 31 C 9.926295 10.165970 10.063017 10.287614 10.314558 32 H 5.547569 6.175072 6.865742 6.523158 5.705488 33 H 5.512936 6.113406 6.001620 4.919231 3.920757 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395214 4.393311 3.715560 2.709084 37 H 5.579843 6.384200 7.203218 7.608185 7.135639 38 H 7.262635 7.902391 8.425949 8.776082 8.434429 39 H 9.230046 9.676626 9.957053 10.306615 10.140540 40 H 8.130058 8.300082 7.946956 7.990518 8.072017 41 H 5.773648 6.113686 5.893141 5.864570 5.763490 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872686 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486315 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295443 7.319364 9.048544 9.453891 10.879166 33 H 5.003018 6.456219 8.792544 8.603239 9.779526 34 H 2.953477 3.063027 4.299724 4.663289 5.987348 35 H 4.923415 5.325345 6.754653 6.300149 6.963810 36 H 1.085130 2.130258 4.480272 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737434 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953960 6.157769 5.889765 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679169 2.147681 42 H 2.758851 4.154232 6.485942 6.219240 7.373020 43 H 3.082916 4.120041 6.095587 6.159891 7.451868 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912832 13.227969 13.598336 12.712982 11.340641 33 H 11.050885 12.175503 12.169782 11.034506 9.786398 34 H 6.960534 8.219194 8.620553 7.867088 6.541902 35 H 8.145413 8.963241 8.751245 7.671480 6.704256 36 H 6.255148 7.325409 7.327909 6.258899 4.971225 37 H 2.922555 4.252531 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736076 9.783908 8.717539 7.449435 43 H 8.518509 9.747296 10.032392 9.151083 7.833136 31 32 33 34 35 31 C 0.000000 32 H 15.005796 0.000000 33 H 13.458536 4.166984 0.000000 34 H 10.006957 5.504091 6.080891 0.000000 35 H 9.853106 7.879709 6.995937 4.191209 0.000000 36 H 8.646046 6.865141 4.864161 3.963007 5.178556 37 H 6.621966 9.745319 9.770892 5.004836 7.558325 38 H 4.582937 11.781743 11.257365 6.905165 8.589658 39 H 2.675690 14.045567 13.147781 9.024554 9.917485 40 H 2.676309 13.174791 11.220724 8.448195 7.758591 41 H 4.595884 10.705685 8.914616 6.104854 5.946204 42 H 11.092773 5.195700 2.573314 4.785295 6.272446 43 H 11.397376 4.810913 3.530607 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591474 2.279709 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590738 6.321170 4.956572 4.303199 0.000000 41 H 4.194841 4.776305 4.296273 4.955355 2.475330 42 H 2.491766 7.491310 8.824403 10.690179 8.997796 43 H 3.227705 6.971437 8.519139 10.597569 9.609829 41 42 43 41 H 0.000000 42 H 6.657785 0.000000 43 H 7.235679 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800140021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458658053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000012 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 1798 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1798 1306. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001332 -0.000000202 -0.000000151 2 9 -0.000000276 -0.000001667 0.000000007 3 9 -0.000001318 0.000001083 -0.000000017 4 8 0.000001005 0.000000635 -0.000000093 5 1 0.000001188 0.000000745 -0.000000156 6 7 -0.000000090 0.000002013 -0.000000012 7 7 0.000001125 0.000001341 -0.000000103 8 7 0.000000214 0.000001818 0.000000060 9 7 0.000000169 -0.000000168 0.000000033 10 7 -0.000000901 -0.000002029 0.000000070 11 6 0.000000710 0.000001636 -0.000000177 12 6 -0.000000304 0.000002126 -0.000000010 13 6 0.000000239 0.000001700 0.000000008 14 6 0.000000423 0.000000938 0.000000047 15 6 -0.000000376 0.000000166 0.000000037 16 6 0.000000039 -0.000000492 -0.000000006 17 6 -0.000000445 -0.000000969 0.000000068 18 6 -0.000001319 -0.000000889 0.000000053 19 6 -0.000001635 -0.000000050 0.000000046 20 6 -0.000000710 0.000000463 0.000000372 21 6 -0.000000002 0.000000615 -0.000000020 22 6 0.000000373 0.000000081 -0.000000097 23 6 0.000001139 -0.000000712 -0.000000075 24 6 0.000000518 -0.000000613 -0.000000056 25 6 0.000000246 -0.000000906 0.000000027 26 6 0.000000628 -0.000001223 -0.000000069 27 6 0.000000362 -0.000001645 -0.000000074 28 6 -0.000000361 -0.000001477 0.000000009 29 6 -0.000000827 -0.000001037 -0.000000013 30 6 -0.000000558 -0.000000789 0.000000059 31 6 -0.000000911 -0.000001551 0.000000261 32 1 0.000001058 0.000001439 -0.000000106 33 1 -0.000000772 0.000002385 0.000000039 34 1 0.000000602 -0.000000612 -0.000000077 35 1 -0.000001621 -0.000001336 0.000000187 36 1 -0.000000420 0.000000927 0.000000034 37 1 0.000001628 -0.000001052 -0.000000153 38 1 0.000001217 -0.000001269 -0.000000114 39 1 0.000000685 -0.000001782 -0.000000037 40 1 -0.000001480 -0.000001008 0.000000158 41 1 -0.000000950 -0.000000533 0.000000102 42 1 -0.000000298 0.000001875 0.000000019 43 1 0.000000674 0.000002025 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000068 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= 1.23D-11 DEPred=-1.56D-11 R=-7.87D-01 Trust test=-7.87D-01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-9.05858024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 0.00000 0.00000 2.11320 A26 2.02370 0.00000 0.00000 0.00000 0.00000 2.02370 A27 2.16543 -0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95360 -0.00000 0.00000 -0.00000 -0.00000 1.95360 A29 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 A32 2.08339 -0.00000 0.00000 -0.00000 -0.00000 2.08339 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10727 -0.00000 0.00000 0.00000 0.00000 2.10727 A35 2.07541 -0.00000 0.00000 -0.00000 -0.00000 2.07541 A36 2.08432 0.00000 0.00000 0.00000 0.00000 2.08432 A37 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A38 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A39 2.16546 -0.00000 0.00000 0.00000 0.00000 2.16546 A40 2.11614 -0.00000 0.00000 0.00000 0.00000 2.11614 A41 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 A42 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A43 2.11020 0.00000 0.00000 -0.00000 -0.00000 2.11020 A44 2.19299 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2.10259 A63 2.07306 -0.00000 0.00000 0.00000 0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.13209 0.00000 0.00000 0.00000 0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12303 -0.00000 0.00000 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-0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.706307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727203 5.241094 7.313610 2 9 0 -1.081358 8.017141 3.886887 3 9 0 3.942447 9.708332 4.066145 4 8 0 3.113867 5.632733 4.849609 5 1 0 3.282133 5.418397 3.910321 6 7 0 5.206242 7.486940 0.927401 7 7 0 4.349433 6.049160 2.434151 8 7 0 4.957290 7.084202 3.061991 9 7 0 2.067188 7.504673 8.473891 10 7 0 -0.540578 9.411101 15.373826 11 6 0 4.522835 6.339673 1.157288 12 6 0 5.457077 7.928641 2.149185 13 6 0 4.960865 7.154026 4.513249 14 6 0 3.562651 6.916483 5.053998 15 6 0 2.450273 8.030527 4.955645 16 6 0 1.092424 7.559618 4.617333 17 6 0 0.153113 8.435556 4.211288 18 6 0 0.395681 9.854134 4.353567 19 6 0 1.685392 10.264655 4.333163 20 6 0 2.693468 9.394608 4.472765 21 6 0 3.119542 7.537870 6.307039 22 6 0 2.338259 6.871699 7.369261 23 6 0 1.066917 5.465434 8.879547 24 6 0 1.346006 6.720203 9.346121 25 6 0 0.942469 7.281830 10.650005 26 6 0 0.409305 6.470507 11.659566 27 6 0 0.024138 7.012981 12.874865 28 6 0 0.174533 8.386487 13.099251 29 6 0 0.712714 9.206913 12.101781 30 6 0 1.092271 8.653149 10.889203 31 6 0 -0.220861 8.953113 14.357201 32 1 0 4.143366 5.700696 0.373302 33 1 0 5.982875 8.833432 2.414363 34 1 0 0.856109 6.508075 4.713479 35 1 0 -0.443185 10.491878 4.627512 36 1 0 3.765443 8.310124 6.711937 37 1 0 0.508852 4.673444 9.356964 38 1 0 0.301168 5.402504 11.506943 39 1 0 -0.386377 6.377572 13.651148 40 1 0 0.829848 10.270146 12.277763 41 1 0 1.509411 9.282302 10.112211 42 1 0 5.360752 8.120045 4.807266 43 1 0 5.603797 6.363902 4.908954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228468 0.000000 3 F 5.950592 5.303855 0.000000 4 O 2.854386 4.920584 4.232123 0.000000 5 H 3.745880 5.078787 4.343252 0.978016 0.000000 6 N 7.611254 6.969475 4.047650 4.816620 4.108391 7 N 5.598051 5.956248 4.027230 2.744899 1.927711 8 N 5.648608 6.165720 2.987354 2.949669 2.510124 9 N 2.566248 5.587179 5.272660 4.211308 5.162830 10 N 9.354083 11.583839 12.167559 11.763935 12.726616 11 C 6.850017 6.455354 4.488448 4.014746 3.157100 12 C 6.914199 6.765987 3.022605 4.249013 3.759429 13 C 4.685925 6.135614 2.785957 2.416375 2.488789 14 C 3.358815 4.913290 2.985719 1.375207 1.905505 15 C 3.723407 3.689830 2.415124 2.490184 2.933926 16 C 3.612258 2.338420 3.611566 2.802333 3.143171 17 C 4.723001 1.343215 4.000010 4.126661 4.357132 18 C 5.640474 2.402911 3.561379 5.045277 5.310729 19 C 5.841317 3.592407 2.339891 4.874624 5.120020 20 C 5.124036 4.060786 1.350449 3.804004 4.058710 21 C 2.868269 4.871796 3.226405 2.398683 3.203570 22 C 1.742228 5.013257 4.640095 2.912946 3.868754 23 C 1.714196 6.004411 7.031337 4.523096 5.440828 24 C 2.542474 6.113704 6.599133 4.952428 5.915337 25 C 3.988977 7.097628 7.631185 6.409296 7.373584 26 C 4.704853 8.064037 8.979234 7.375096 8.331319 27 C 6.080096 9.111213 10.010575 8.709549 9.670588 28 C 6.765939 9.304909 9.876308 9.180384 10.144121 29 C 6.299483 8.492275 8.674909 8.434115 9.383752 30 C 4.982983 7.359457 7.469340 7.048862 7.997745 31 C 8.196720 10.547226 11.126964 10.608470 11.571625 32 H 7.363216 6.708870 5.453311 4.593671 3.651290 33 H 7.417429 7.262097 2.767161 4.940253 4.603733 34 H 3.020716 2.591199 4.492902 2.425330 2.778139 35 H 6.284619 2.660848 4.490306 6.026046 6.335027 36 H 3.733011 5.617671 2.997755 3.325844 4.055210 37 H 2.445793 6.605363 8.070467 5.293637 6.157270 38 H 4.432118 8.173919 9.336195 7.230794 8.160581 39 H 6.776665 9.925320 11.031997 9.501241 10.452832 40 H 7.123161 8.895816 8.799692 9.049851 9.978340 41 H 4.920463 6.860567 6.531162 6.602167 7.519026 42 H 5.269989 6.508338 2.254663 3.352163 3.524779 43 H 4.697983 6.961977 3.828267 2.595742 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173340 6.618582 6.149646 0.000000 10 N 15.666126 14.235520 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805134 15.400707 12 C 1.323167 2.200120 1.340179 7.188394 14.596598 13 C 3.609618 2.432534 1.452941 4.917622 12.381938 14 C 4.478349 2.869647 2.437466 3.778630 11.382374 15 C 4.910967 3.727004 3.281248 3.577895 10.926557 16 C 5.526697 4.201890 4.193125 3.978219 11.036159 17 C 6.100647 5.144143 5.121246 4.764452 11.226537 18 C 6.362682 5.813273 5.490808 5.029013 11.068828 19 C 5.631279 5.336082 4.736716 4.990882 11.295120 20 C 4.745823 4.253257 3.528902 4.469127 11.370683 21 C 5.770391 4.327604 3.756790 2.409107 9.955505 22 C 7.078235 5.392282 5.045499 1.301669 8.877461 23 C 9.190056 7.256637 7.183271 2.307292 7.767109 24 C 9.293231 7.566122 7.257007 1.377055 6.865374 25 C 10.618420 8.979261 8.586954 2.459699 5.389593 26 C 11.799284 10.040439 9.745721 3.737191 4.831676 27 C 13.031528 11.342206 10.983330 4.876923 3.509229 28 C 13.201561 11.689194 11.194521 5.074810 2.595169 29 C 12.166219 10.800936 10.209806 4.230107 3.509801 30 C 10.840770 9.427501 8.869341 2.846611 4.832445 31 C 14.558937 13.095024 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554788 16.146893 33 H 2.151106 3.228110 2.128626 7.335945 14.520220 34 H 5.849463 4.196338 4.458590 4.074386 11.136485 35 H 7.391650 6.893313 6.574819 5.479050 10.800963 36 H 6.017839 4.873649 4.030569 2.576297 9.735619 37 H 10.051804 8.035422 8.076326 3.350236 7.729768 38 H 11.846152 9.956012 9.789014 4.091130 5.632954 39 H 13.942805 12.180180 11.882102 5.839034 3.491947 40 H 12.479173 11.273903 10.588506 4.862951 3.493083 41 H 10.062336 8.801792 8.150160 2.480962 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171470 43 H 4.155963 2.792336 2.085204 5.149538 12.512086 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612652 1.517840 0.000000 15 C 4.645645 4.114301 2.695744 1.577388 0.000000 16 C 5.022738 5.027736 3.891037 2.589657 1.476471 17 C 5.728361 5.713253 4.984774 3.826577 2.448481 18 C 6.292936 5.846756 5.306316 4.376083 2.812364 19 C 5.791611 4.944930 4.520749 3.905633 2.442101 20 C 4.865347 3.896873 3.187936 2.689687 1.467322 21 C 5.470361 4.785868 2.599133 1.467167 1.586473 22 C 6.606364 6.171981 3.887747 2.619463 2.679734 23 C 8.505349 8.404682 6.089231 4.792605 4.887779 24 C 8.791702 8.375984 6.050789 4.834703 4.713027 25 C 10.189129 9.646968 7.336457 6.189840 5.937992 26 C 11.279897 10.865243 8.500220 7.333213 7.179259 27 C 12.569536 12.058004 9.711219 8.584657 8.344793 28 C 12.872749 12.166300 9.906936 8.852478 8.463098 29 C 11.938175 11.099421 8.935713 7.939739 7.447836 30 C 10.575023 9.796140 7.606982 6.570267 6.118736 31 C 14.267811 13.502748 11.269001 10.247556 9.817096 32 H 1.080241 3.137408 4.463141 4.870758 5.412259 33 H 3.151316 1.079551 2.875801 4.062001 4.425161 34 H 5.110747 5.455503 4.160092 2.758282 2.217626 35 H 7.344700 6.893865 6.352800 5.386285 3.812875 36 H 5.942260 4.881175 2.756779 2.175344 2.211878 37 H 9.280252 9.329165 7.031023 5.733448 5.866066 38 H 11.216778 10.978725 8.584425 7.387144 7.378662 39 H 13.423797 12.994111 10.615888 9.476087 9.294655 40 H 12.359277 11.379015 9.330765 8.420098 7.826562 41 H 9.895981 8.990342 6.913065 5.949656 5.389093 42 H 4.146585 2.666704 1.086070 2.177752 2.915633 43 H 3.904365 3.175888 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741352 4.074378 3.659007 2.644538 22 C 3.098136 4.146481 4.665077 4.599596 3.857582 23 C 4.748971 5.607968 6.340011 6.639627 6.124035 24 C 4.809402 5.543639 5.970781 6.148827 5.719938 25 C 6.040925 6.588720 6.823551 7.025074 6.759298 26 C 7.158621 7.707392 8.051505 8.348661 8.088131 27 C 8.344272 8.780541 8.990145 9.289447 9.131963 28 C 8.571416 8.888124 8.870732 9.091453 9.043097 29 C 7.672987 7.947831 7.781660 7.900402 7.884193 30 C 6.366487 6.747141 6.681477 6.777198 6.654643 31 C 9.926307 10.165986 10.063034 10.287628 10.314568 32 H 5.547580 6.175088 6.865763 6.523179 5.705505 33 H 5.512911 6.113376 6.001590 4.919202 3.920732 34 H 1.082050 2.112245 3.396711 3.865779 3.430147 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395214 4.393310 3.715558 2.709082 37 H 5.579844 6.384201 7.203218 7.608185 7.135639 38 H 7.262641 7.902398 8.425956 8.776087 8.434433 39 H 9.230054 9.676637 9.957063 10.306624 10.140546 40 H 8.130073 8.300103 7.946977 7.990535 8.072028 41 H 5.773664 6.113707 5.893162 5.864587 5.763502 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872686 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137154 3.768407 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295448 7.319365 9.048541 9.453893 10.879170 33 H 5.003008 6.456209 8.792534 8.603229 9.779517 34 H 2.953479 3.063033 4.299729 4.663300 5.987361 35 H 4.923413 5.325346 6.754654 6.300158 6.963825 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737433 2.738096 2.162747 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758853 4.154233 6.485942 6.219239 7.373019 43 H 3.082915 4.120038 6.095583 6.159885 7.451860 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912832 13.227970 13.598342 12.712992 11.340650 33 H 11.050876 12.175495 12.169775 11.034499 9.786389 34 H 6.960544 8.219205 8.620566 7.867103 6.541918 35 H 8.145424 8.963255 8.751263 7.671501 6.704276 36 H 6.255148 7.325409 7.327909 6.258898 4.971223 37 H 2.922554 4.252529 5.282346 5.303576 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736076 9.783909 8.717539 7.449435 43 H 8.518501 9.747288 10.032384 9.151075 7.833128 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458530 4.166984 0.000000 34 H 10.006970 5.504094 6.080867 0.000000 35 H 9.853125 7.879732 6.995907 4.191210 0.000000 36 H 8.646046 6.865146 4.864155 3.963009 5.178554 37 H 6.621965 9.745313 9.770882 5.004839 7.558324 38 H 4.582937 11.781739 11.257356 6.905172 8.589665 39 H 2.675690 14.045566 13.147774 9.024563 9.917497 40 H 2.676309 13.174804 11.220717 8.448211 7.758616 41 H 4.595884 10.705698 8.914607 6.104871 5.946227 42 H 11.092775 5.195701 2.573314 4.785295 6.272446 43 H 11.397369 4.810909 3.530618 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279708 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590737 6.321169 4.956572 4.303199 0.000000 41 H 4.194838 4.776305 4.296273 4.955355 2.475330 42 H 2.491769 7.491311 8.824403 10.690180 8.997797 43 H 3.227705 6.971435 8.519132 10.597562 9.609822 41 42 43 41 H 0.000000 42 H 6.657785 0.000000 43 H 7.235671 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796900842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455418972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1995. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2147 383. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001300 -0.000000327 -0.000000084 2 9 -0.000000224 -0.000001651 0.000000064 3 9 -0.000001068 0.000001211 0.000000243 4 8 0.000001174 0.000000640 -0.000000127 5 1 0.000001221 0.000000823 -0.000000074 6 7 0.000000191 0.000001990 -0.000000017 7 7 0.000000513 0.000001585 -0.000000072 8 7 0.000000331 0.000001699 -0.000000139 9 7 -0.000000087 -0.000000094 -0.000000053 10 7 -0.000001047 -0.000001877 0.000000158 11 6 0.000000617 0.000001631 0.000000028 12 6 -0.000000111 0.000002067 0.000000014 13 6 0.000000231 0.000001671 -0.000000079 14 6 0.000000344 0.000000843 -0.000000136 15 6 -0.000000153 0.000000342 0.000000024 16 6 -0.000000025 -0.000000470 0.000000010 17 6 -0.000000529 -0.000001006 0.000000031 18 6 -0.000001234 -0.000000811 0.000000210 19 6 -0.000001368 -0.000000258 0.000000259 20 6 -0.000001359 0.000000400 -0.000000253 21 6 0.000000048 0.000000525 0.000000001 22 6 0.000000454 0.000000057 0.000000031 23 6 0.000001256 -0.000000725 -0.000000131 24 6 0.000000473 -0.000000557 -0.000000029 25 6 0.000000118 -0.000000853 -0.000000054 26 6 0.000000658 -0.000001236 -0.000000025 27 6 0.000000339 -0.000001364 0.000000031 28 6 -0.000000479 -0.000001387 0.000000104 29 6 -0.000000953 -0.000001137 0.000000198 30 6 -0.000000605 -0.000000814 0.000000065 31 6 -0.000000565 -0.000001908 -0.000000138 32 1 0.000000992 0.000001462 -0.000000106 33 1 -0.000000647 0.000002357 0.000000058 34 1 0.000000588 -0.000000627 -0.000000020 35 1 -0.000001654 -0.000001345 0.000000133 36 1 -0.000000390 0.000000887 0.000000027 37 1 0.000001663 -0.000001057 -0.000000135 38 1 0.000001277 -0.000001296 -0.000000094 39 1 0.000000741 -0.000001778 -0.000000065 40 1 -0.000001477 -0.000001046 0.000000131 41 1 -0.000000922 -0.000000532 0.000000078 42 1 -0.000000313 0.000001927 0.000000008 43 1 0.000000679 0.000002037 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000082 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= -4.55D-11 DEPred=-1.71D-11 R= 2.67D+00 Trust test= 2.67D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.32687080D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 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0.00000 2.10259 A63 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 -0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 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0.00001 1.28510 D78 -1.87336 0.00000 0.00000 0.00001 0.00001 -1.87335 D79 -2.66927 0.00000 0.00000 0.00001 0.00001 -2.66926 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95250 0.00000 0.00000 0.00000 0.00000 -2.95250 D86 0.18970 0.00000 0.00000 -0.00000 -0.00000 0.18970 D87 0.19964 0.00000 0.00000 0.00000 0.00000 0.19964 D88 -2.94134 0.00000 0.00000 -0.00000 -0.00000 -2.94135 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.461044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727215 5.241084 7.313616 2 9 0 -1.081359 8.017137 3.886901 3 9 0 3.942450 9.708329 4.066155 4 8 0 3.113870 5.632728 4.849607 5 1 0 3.282128 5.418398 3.910315 6 7 0 5.206253 7.486949 0.927401 7 7 0 4.349408 6.049181 2.434142 8 7 0 4.957287 7.084207 3.061988 9 7 0 2.067183 7.504670 8.473888 10 7 0 -0.540577 9.411112 15.373819 11 6 0 4.522820 6.339696 1.157281 12 6 0 5.457094 7.928639 2.149186 13 6 0 4.960865 7.154022 4.513246 14 6 0 3.562653 6.916477 5.053998 15 6 0 2.450276 8.030522 4.955649 16 6 0 1.092425 7.559613 4.617341 17 6 0 0.153114 8.435551 4.211298 18 6 0 0.395683 9.854129 4.353576 19 6 0 1.685394 10.264651 4.333170 20 6 0 2.693469 9.394603 4.472769 21 6 0 3.119547 7.537862 6.307041 22 6 0 2.338263 6.871692 7.369263 23 6 0 1.066923 5.465427 8.879551 24 6 0 1.346004 6.720200 9.346119 25 6 0 0.942463 7.281830 10.650001 26 6 0 0.409305 6.470509 11.659566 27 6 0 0.024139 7.012986 12.874864 28 6 0 0.174529 8.386493 13.099246 29 6 0 0.712704 9.206917 12.101772 30 6 0 1.092260 8.653151 10.889194 31 6 0 -0.220862 8.953121 14.357195 32 1 0 4.143338 5.700731 0.373291 33 1 0 5.982912 8.833417 2.414370 34 1 0 0.856110 6.508070 4.713489 35 1 0 -0.443183 10.491873 4.627522 36 1 0 3.765449 8.310115 6.711938 37 1 0 0.508863 4.673436 9.356971 38 1 0 0.301172 5.402505 11.506948 39 1 0 -0.386371 6.377578 13.651151 40 1 0 0.829836 10.270151 12.277750 41 1 0 1.509397 9.282303 10.112199 42 1 0 5.360754 8.120039 4.807267 43 1 0 5.603798 6.363895 4.908946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228473 0.000000 3 F 5.950592 5.303859 0.000000 4 O 2.854390 4.920585 4.232123 0.000000 5 H 3.745885 5.078780 4.343250 0.978016 0.000000 6 N 7.611266 6.969491 4.047655 4.816627 4.108399 7 N 5.598052 5.956223 4.027213 2.744896 1.927709 8 N 5.648612 6.165719 2.987350 2.949671 2.510127 9 N 2.566248 5.587163 5.272651 4.211311 5.162831 10 N 9.354083 11.583820 12.167544 11.763937 12.726616 11 C 6.850023 6.455343 4.488437 4.014749 3.157104 12 C 6.914209 6.766007 3.022617 4.249021 3.759437 13 C 4.685926 6.135613 2.785955 2.416374 2.488790 14 C 3.358817 4.913290 2.985719 1.375207 1.905504 15 C 3.723411 3.689830 2.415123 2.490185 2.933921 16 C 3.612262 2.338420 3.611568 2.802334 3.143165 17 C 4.723007 1.343215 4.000012 4.126662 4.357125 18 C 5.640479 2.402911 3.561380 5.045277 5.310721 19 C 5.841322 3.592408 2.339892 4.874625 5.120014 20 C 5.124039 4.060786 1.350449 3.804004 4.058704 21 C 2.868270 4.871795 3.226401 2.398683 3.203569 22 C 1.742228 5.013252 4.640091 2.912948 3.868755 23 C 1.714196 6.004406 7.031333 4.523100 5.440832 24 C 2.542474 6.113689 6.599126 4.952431 5.915339 25 C 3.988977 7.097609 7.631175 6.409299 7.373586 26 C 4.704854 8.064023 8.979225 7.375100 8.331323 27 C 6.080097 9.111198 10.010564 8.709553 9.670592 28 C 6.765940 9.304890 9.876295 9.180387 10.144122 29 C 6.299484 8.492252 8.674895 8.434117 9.383751 30 C 4.982984 7.359432 7.469327 7.048864 7.997743 31 C 8.196720 10.547207 11.126950 10.608473 11.571625 32 H 7.363222 6.708848 5.453296 4.593673 3.651292 33 H 7.417441 7.262134 2.767192 4.940262 4.603742 34 H 3.020718 2.591199 4.492905 2.425332 2.778136 35 H 6.284625 2.660847 4.490306 6.026047 6.335020 36 H 3.733010 5.617670 2.997749 3.325844 4.055209 37 H 2.445793 6.605362 8.070464 5.293641 6.157274 38 H 4.432119 8.173910 9.336189 7.230800 8.160586 39 H 6.776666 9.925308 11.031987 9.501246 10.452836 40 H 7.123161 8.895790 8.799676 9.049852 9.978337 41 H 4.920463 6.860539 6.531148 6.602167 7.519023 42 H 5.269988 6.508339 2.254661 3.352163 3.524780 43 H 4.697983 6.961976 3.828265 2.595740 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173344 6.618575 6.149647 0.000000 10 N 15.666125 14.235511 13.682916 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400699 12 C 1.323167 2.200120 1.340179 7.188400 14.596599 13 C 3.609618 2.432535 1.452941 4.917625 12.381937 14 C 4.478355 2.869639 2.437466 3.778631 11.382373 15 C 4.910974 3.726985 3.281245 3.577889 10.926550 16 C 5.526709 4.201869 4.193124 3.978207 11.036148 17 C 6.100659 5.144117 5.121243 4.764439 11.226522 18 C 6.362689 5.813244 5.490802 5.029000 11.068812 19 C 5.631282 5.336054 4.736709 4.990873 11.295105 20 C 4.745826 4.253232 3.528895 4.469120 11.370674 21 C 5.770395 4.327594 3.756788 2.409107 9.955503 22 C 7.078241 5.392277 5.045500 1.301669 8.877460 23 C 9.190065 7.256637 7.183274 2.307292 7.767110 24 C 9.293237 7.566117 7.257009 1.377055 6.865374 25 C 10.618424 8.979255 8.586955 2.459699 5.389593 26 C 11.799290 10.040437 9.745723 3.737191 4.831676 27 C 13.031532 11.342202 10.983331 4.876923 3.509229 28 C 13.201562 11.689187 11.194520 5.074809 2.595169 29 C 12.166217 10.800925 10.209803 4.230106 3.509801 30 C 10.840770 9.427491 8.869339 2.846610 4.832445 31 C 14.558936 13.095016 12.565340 6.476609 1.159956 32 H 2.151139 2.100235 3.131391 8.554781 16.146883 33 H 2.151106 3.228110 2.128626 7.335956 14.520226 34 H 5.849480 4.196324 4.458593 4.074373 11.136472 35 H 7.391657 6.893284 6.574813 5.479038 10.800945 36 H 6.017840 4.873640 4.030566 2.576299 9.735617 37 H 10.051815 8.035423 8.076330 3.350236 7.729771 38 H 11.846161 9.956013 9.789018 4.091130 5.632954 39 H 13.942811 12.180178 11.882103 5.839034 3.491947 40 H 12.479169 11.273890 10.588501 4.862950 3.493082 41 H 10.062334 8.801778 8.150156 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966930 12.171466 43 H 4.155959 2.792345 2.085205 5.149546 12.512092 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054503 3.612659 1.517840 0.000000 15 C 4.645636 4.114313 2.695744 1.577388 0.000000 16 C 5.022730 5.027753 3.891037 2.589657 1.476470 17 C 5.728347 5.713272 4.984774 3.826577 2.448481 18 C 6.292917 5.846772 5.306314 4.376082 2.812364 19 C 5.791592 4.944943 4.520747 3.905633 2.442101 20 C 4.865331 3.896885 3.187935 2.689687 1.467322 21 C 5.470357 4.785874 2.599132 1.467167 1.586473 22 C 6.606363 6.171989 3.887749 2.619464 2.679732 23 C 8.505353 8.404691 6.089233 4.792606 4.887779 24 C 8.791702 8.375991 6.050793 4.834705 4.713023 25 C 10.189126 9.646974 7.336460 6.189841 5.937986 26 C 11.279899 10.865249 8.500223 7.333214 7.179255 27 C 12.569535 12.058009 9.711222 8.584658 8.344788 28 C 12.872744 12.166303 9.906937 8.852477 8.463091 29 C 11.938167 11.099423 8.935714 7.939739 7.447827 30 C 10.575016 9.796144 7.606985 6.570266 6.118728 31 C 14.267805 13.502749 11.269002 10.247556 9.817089 32 H 1.080241 3.137408 4.463141 4.870754 5.412244 33 H 3.151316 1.079551 2.875800 4.062012 4.425185 34 H 5.110747 5.455522 4.160093 2.758282 2.217626 35 H 7.344681 6.893881 6.352798 5.386285 3.812875 36 H 5.942254 4.881178 2.756777 2.175344 2.211878 37 H 9.280258 9.329175 7.031025 5.733450 5.866067 38 H 11.216784 10.978733 8.584429 7.387147 7.378661 39 H 13.423799 12.994117 10.615890 9.476088 9.294651 40 H 12.359265 11.379016 9.330766 8.420096 7.826553 41 H 9.895970 8.990345 6.913067 5.949655 5.389083 42 H 4.146584 2.666704 1.086070 2.177752 2.915632 43 H 3.904368 3.175881 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741351 4.074378 3.659008 2.644538 22 C 3.098132 4.146477 4.665074 4.599595 3.857581 23 C 4.748968 5.607965 6.340010 6.639627 6.124035 24 C 4.809393 5.543627 5.970771 6.148819 5.719933 25 C 6.040913 6.588705 6.823537 7.025064 6.759291 26 C 7.158613 7.707381 8.051494 8.348653 8.088126 27 C 8.344263 8.780530 8.990133 9.289437 9.131957 28 C 8.571404 8.888109 8.870716 9.091440 9.043089 29 C 7.672972 7.947812 7.781640 7.900386 7.884183 30 C 6.366472 6.747121 6.681457 6.777182 6.654633 31 C 9.926296 10.165971 10.063018 10.287614 10.314559 32 H 5.547564 6.175065 6.865734 6.523151 5.705482 33 H 5.512941 6.113412 6.001626 4.919237 3.920761 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393311 3.715560 2.709084 37 H 5.579844 6.384200 7.203218 7.608186 7.135639 38 H 7.262636 7.902392 8.425949 8.776083 8.434430 39 H 9.230047 9.676628 9.957054 10.306615 10.140540 40 H 8.130057 8.300082 7.946955 7.990517 8.072016 41 H 5.773646 6.113683 5.893139 5.864568 5.763490 42 H 4.309150 5.251118 5.278715 4.281635 2.975031 43 H 4.676244 5.872685 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486315 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295441 7.319362 9.048544 9.453890 10.879165 33 H 5.003020 6.456221 8.792546 8.603240 9.779527 34 H 2.953477 3.063027 4.299723 4.663288 5.987348 35 H 4.923414 5.325344 6.754652 6.300148 6.963809 36 H 1.085130 2.130258 4.480272 3.914135 4.953277 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737434 2.738097 2.162747 39 H 8.220321 6.865122 5.070725 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679168 2.147681 42 H 2.758851 4.154232 6.485942 6.219240 7.373020 43 H 3.082916 4.120041 6.095587 6.159892 7.451869 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912832 13.227968 13.598334 12.712979 11.340638 33 H 11.050886 12.175503 12.169783 11.034507 9.786399 34 H 6.960534 8.219194 8.620553 7.867087 6.541901 35 H 8.145413 8.963241 8.751245 7.671479 6.704254 36 H 6.255148 7.325408 7.327908 6.258899 4.971225 37 H 2.922555 4.252531 5.282348 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736074 9.783907 8.717538 7.449435 43 H 8.518509 9.747296 10.032392 9.151083 7.833137 31 32 33 34 35 31 C 0.000000 32 H 15.005794 0.000000 33 H 13.458537 4.166984 0.000000 34 H 10.006958 5.504088 6.080896 0.000000 35 H 9.853107 7.879701 6.995943 4.191209 0.000000 36 H 8.646045 6.865139 4.864163 3.963007 5.178556 37 H 6.621967 9.745319 9.770894 5.004836 7.558326 38 H 4.582936 11.781744 11.257366 6.905165 8.589658 39 H 2.675690 14.045567 13.147781 9.024555 9.917486 40 H 2.676309 13.174788 11.220724 8.448194 7.758590 41 H 4.595884 10.705682 8.914618 6.104852 5.946201 42 H 11.092772 5.195700 2.573314 4.785296 6.272446 43 H 11.397376 4.810914 3.530605 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591474 2.279710 0.000000 39 H 8.314143 4.705903 2.453791 0.000000 40 H 6.590738 6.321170 4.956572 4.303199 0.000000 41 H 4.194841 4.776305 4.296273 4.955355 2.475330 42 H 2.491766 7.491310 8.824402 10.690177 8.997795 43 H 3.227705 6.971438 8.519140 10.597569 9.609830 41 42 43 41 H 0.000000 42 H 6.657786 0.000000 43 H 7.235680 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801083932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8459601923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000011 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1217 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3338 2663. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001363 -0.000000204 -0.000000151 2 9 -0.000000289 -0.000001671 0.000000008 3 9 -0.000001363 0.000001067 -0.000000057 4 8 0.000000990 0.000000615 -0.000000061 5 1 0.000001163 0.000000743 -0.000000179 6 7 -0.000000184 0.000002055 -0.000000030 7 7 0.000001204 0.000001337 -0.000000112 8 7 0.000000204 0.000001837 0.000000081 9 7 0.000000224 -0.000000178 0.000000061 10 7 -0.000000935 -0.000002036 0.000000042 11 6 0.000000773 0.000001604 -0.000000209 12 6 -0.000000304 0.000002088 -0.000000009 13 6 0.000000233 0.000001719 0.000000017 14 6 0.000000410 0.000000942 0.000000089 15 6 -0.000000383 0.000000157 -0.000000004 16 6 0.000000047 -0.000000487 -0.000000009 17 6 -0.000000437 -0.000000956 0.000000080 18 6 -0.000001336 -0.000000921 0.000000026 19 6 -0.000001667 0.000000028 0.000000007 20 6 -0.000000622 0.000000441 0.000000500 21 6 -0.000000011 0.000000620 -0.000000022 22 6 0.000000329 0.000000092 -0.000000129 23 6 0.000001116 -0.000000703 -0.000000080 24 6 0.000000540 -0.000000625 -0.000000055 25 6 0.000000276 -0.000000908 0.000000042 26 6 0.000000644 -0.000001228 -0.000000077 27 6 0.000000358 -0.000001674 -0.000000078 28 6 -0.000000359 -0.000001491 -0.000000011 29 6 -0.000000801 -0.000001018 -0.000000033 30 6 -0.000000551 -0.000000795 0.000000054 31 6 -0.000000903 -0.000001520 0.000000331 32 1 0.000001072 0.000001435 -0.000000105 33 1 -0.000000788 0.000002383 0.000000037 34 1 0.000000605 -0.000000605 -0.000000086 35 1 -0.000001614 -0.000001339 0.000000196 36 1 -0.000000426 0.000000932 0.000000035 37 1 0.000001618 -0.000001049 -0.000000158 38 1 0.000001205 -0.000001264 -0.000000121 39 1 0.000000665 -0.000001779 -0.000000040 40 1 -0.000001489 -0.000001004 0.000000158 41 1 -0.000000951 -0.000000534 0.000000107 42 1 -0.000000299 0.000001867 0.000000024 43 1 0.000000675 0.000002026 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000090 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= 3.46D-11 DEPred=-2.46D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.59670335D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873180D-03 Quartic linear search produced a step of -0.80967. Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 0.00000 -0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 -0.00000 0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 -0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 -0.00000 0.00000 2.77284 R25 2.99800 0.00000 -0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 -0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 -0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 -0.00000 0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 -0.00000 -0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 -0.00000 0.00000 0.00000 2.04895 R41 2.64527 0.00000 0.00000 -0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 -0.00000 0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R47 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 -0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 0.00000 0.00000 -0.00000 0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 0.00000 -0.00000 1.91039 A6 2.09528 0.00000 -0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 -0.00000 0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 -0.00000 0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 0.00000 1.92611 A13 2.21296 -0.00000 -0.00000 0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92417 0.00000 -0.00000 0.00000 0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 -0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 -0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 -0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 -0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 0.00000 0.00000 2.11320 A26 2.02370 0.00000 0.00000 0.00000 0.00000 2.02370 A27 2.16543 -0.00000 -0.00000 0.00000 0.00000 2.16543 A28 1.95360 -0.00000 -0.00000 -0.00000 -0.00000 1.95360 A29 2.07614 0.00000 0.00000 -0.00000 0.00000 2.07614 A30 2.09335 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09783 0.00000 0.00000 -0.00000 0.00000 2.09783 A32 2.08339 -0.00000 -0.00000 -0.00000 -0.00000 2.08339 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10727 -0.00000 0.00000 0.00000 0.00000 2.10727 A35 2.07541 -0.00000 -0.00000 0.00000 0.00000 2.07541 A36 2.08432 0.00000 0.00000 -0.00000 0.00000 2.08432 A37 2.04408 0.00000 -0.00000 -0.00000 -0.00000 2.04408 A38 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A39 2.16546 -0.00000 0.00000 0.00000 0.00000 2.16546 A40 2.11614 -0.00000 0.00000 0.00000 0.00000 2.11614 A41 2.05821 -0.00000 0.00000 0.00000 0.00000 2.05821 A42 2.11062 -0.00000 -0.00000 0.00000 0.00000 2.11062 A43 2.11020 0.00000 -0.00000 -0.00000 -0.00000 2.11020 A44 2.19299 0.00000 -0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 -0.00000 0.00000 0.00000 0.00000 2.02675 A46 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A47 1.92618 -0.00000 -0.00000 -0.00000 -0.00000 1.92618 A48 1.94702 0.00000 -0.00000 -0.00000 -0.00000 1.94702 A49 1.99236 0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 -0.00000 -0.00000 0.00000 -0.00000 2.19513 A51 2.09558 0.00000 0.00000 -0.00000 0.00000 2.09558 A52 1.93173 -0.00000 -0.00000 0.00000 -0.00000 1.93173 A53 2.10231 0.00000 -0.00000 0.00000 0.00000 2.10231 A54 2.24908 0.00000 0.00000 -0.00000 0.00000 2.24908 A55 1.99708 0.00000 0.00000 -0.00000 0.00000 1.99708 A56 2.07828 0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 -0.00000 -0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 -0.00000 -0.00000 0.00000 -0.00000 2.11815 A59 2.08793 0.00000 0.00000 -0.00000 0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 0.00000 2.07710 A61 2.10747 0.00000 0.00000 -0.00000 0.00000 2.10747 A62 2.10259 -0.00000 -0.00000 -0.00000 -0.00000 2.10259 A63 2.07306 -0.00000 0.00000 0.00000 0.00000 2.07306 A64 2.08854 -0.00000 -0.00000 0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 -0.00000 0.00000 2.09898 A66 2.09565 -0.00000 -0.00000 0.00000 0.00000 2.09565 A67 2.09716 -0.00000 -0.00000 0.00000 -0.00000 2.09716 A68 2.09241 -0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 -0.00000 -0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 0.00000 -0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 0.00000 0.00000 -0.00000 0.00000 2.08003 A75 2.09543 -0.00000 -0.00000 0.00000 0.00000 2.09543 A76 3.14160 -0.00000 -0.00000 0.00000 -0.00000 3.14160 A77 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D2 3.13209 0.00000 0.00000 -0.00000 0.00000 3.13209 D3 -0.00751 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-0.00001 -0.05144 D76 3.07330 -0.00000 -0.00001 -0.00000 -0.00001 3.07329 D77 1.28510 -0.00000 -0.00001 -0.00000 -0.00001 1.28509 D78 -1.87335 -0.00000 -0.00001 -0.00000 -0.00001 -1.87337 D79 -2.66926 -0.00000 -0.00001 -0.00000 -0.00001 -2.66927 D80 0.45547 -0.00000 -0.00001 -0.00000 -0.00001 0.45546 D81 0.00735 0.00000 0.00000 -0.00000 0.00000 0.00735 D82 3.13882 0.00000 -0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 -0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 -0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 -0.00000 0.00000 -0.00000 -2.95250 D86 0.18970 -0.00000 0.00000 0.00000 0.00000 0.18970 D87 0.19964 -0.00000 -0.00000 0.00000 0.00000 0.19965 D88 -2.94135 -0.00000 0.00000 0.00000 0.00001 -2.94134 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 -0.00000 0.00000 -0.01063 D101 -0.00142 0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.470905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727202 5.241094 7.313609 2 9 0 -1.081359 8.017142 3.886889 3 9 0 3.942447 9.708332 4.066144 4 8 0 3.113867 5.632733 4.849608 5 1 0 3.282136 5.418396 3.910321 6 7 0 5.206245 7.486941 0.927402 7 7 0 4.349430 6.049162 2.434151 8 7 0 4.957292 7.084201 3.061992 9 7 0 2.067186 7.504673 8.473890 10 7 0 -0.540577 9.411102 15.373825 11 6 0 4.522833 6.339676 1.157288 12 6 0 5.457082 7.928639 2.149186 13 6 0 4.960865 7.154024 4.513249 14 6 0 3.562651 6.916483 5.053998 15 6 0 2.450273 8.030527 4.955644 16 6 0 1.092424 7.559618 4.617332 17 6 0 0.153112 8.435556 4.211290 18 6 0 0.395681 9.854135 4.353570 19 6 0 1.685392 10.264655 4.333165 20 6 0 2.693468 9.394608 4.472764 21 6 0 3.119541 7.537870 6.307039 22 6 0 2.338258 6.871699 7.369261 23 6 0 1.066916 5.465433 8.879547 24 6 0 1.346005 6.720203 9.346120 25 6 0 0.942469 7.281830 10.650004 26 6 0 0.409309 6.470507 11.659567 27 6 0 0.024142 7.012981 12.874866 28 6 0 0.174533 8.386488 13.099251 29 6 0 0.712710 9.206913 12.101779 30 6 0 1.092267 8.653150 10.889201 31 6 0 -0.220860 8.953113 14.357201 32 1 0 4.143361 5.700703 0.373301 33 1 0 5.982884 8.833428 2.414366 34 1 0 0.856109 6.508075 4.713476 35 1 0 -0.443185 10.491878 4.627517 36 1 0 3.765441 8.310125 6.711936 37 1 0 0.508853 4.673443 9.356965 38 1 0 0.301175 5.402503 11.506945 39 1 0 -0.386369 6.377571 13.651151 40 1 0 0.829842 10.270147 12.277760 41 1 0 1.509404 9.282303 10.112207 42 1 0 5.360755 8.120042 4.807268 43 1 0 5.603794 6.363897 4.908955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228468 0.000000 3 F 5.950592 5.303856 0.000000 4 O 2.854386 4.920585 4.232123 0.000000 5 H 3.745881 5.078791 4.343252 0.978016 0.000000 6 N 7.611255 6.969479 4.047649 4.816620 4.108391 7 N 5.598051 5.956246 4.027227 2.744898 1.927709 8 N 5.648608 6.165723 2.987355 2.949669 2.510123 9 N 2.566248 5.587177 5.272660 4.211308 5.162831 10 N 9.354083 11.583836 12.167559 11.763935 12.726616 11 C 6.850017 6.455353 4.488444 4.014746 3.157100 12 C 6.914200 6.765992 3.022607 4.249014 3.759429 13 C 4.685925 6.135615 2.785959 2.416374 2.488787 14 C 3.358816 4.913291 2.985719 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490183 2.933926 16 C 3.612258 2.338420 3.611566 2.802333 3.143173 17 C 4.723001 1.343215 4.000010 4.126661 4.357135 18 C 5.640472 2.402911 3.561379 5.045277 5.310731 19 C 5.841315 3.592407 2.339892 4.874624 5.120021 20 C 5.124036 4.060786 1.350449 3.804004 4.058710 21 C 2.868269 4.871795 3.226405 2.398683 3.203570 22 C 1.742228 5.013256 4.640096 2.912946 3.868754 23 C 1.714196 6.004410 7.031338 4.523096 5.440829 24 C 2.542474 6.113702 6.599134 4.952428 5.915337 25 C 3.988977 7.097626 7.631185 6.409296 7.373585 26 C 4.704854 8.064038 8.979234 7.375096 8.331320 27 C 6.080096 9.111213 10.010575 8.709549 9.670589 28 C 6.765939 9.304907 9.876308 9.180384 10.144122 29 C 6.299483 8.492271 8.674910 8.434115 9.383752 30 C 4.982983 7.359452 7.469340 7.048862 7.997745 31 C 8.196720 10.547224 11.126964 10.608470 11.571625 32 H 7.363215 6.708867 5.453306 4.593670 3.651289 33 H 7.417430 7.262106 2.767167 4.940254 4.603733 34 H 3.020718 2.591199 4.492902 2.425330 2.778140 35 H 6.284616 2.660849 4.490306 6.026045 6.335029 36 H 3.733012 5.617669 2.997754 3.325844 4.055210 37 H 2.445793 6.605363 8.070468 5.293637 6.157271 38 H 4.432119 8.173922 9.336196 7.230794 8.160581 39 H 6.776666 9.925322 11.031998 9.501241 10.452833 40 H 7.123161 8.895810 8.799692 9.049851 9.978340 41 H 4.920463 6.860560 6.531162 6.602167 7.519026 42 H 5.269989 6.508342 2.254668 3.352163 3.524778 43 H 4.697980 6.961977 3.828269 2.595739 2.698396 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173340 6.618580 6.149647 0.000000 10 N 15.666125 14.235518 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400705 12 C 1.323167 2.200120 1.340179 7.188395 14.596598 13 C 3.609618 2.432534 1.452941 4.917622 12.381937 14 C 4.478349 2.869645 2.437466 3.778631 11.382374 15 C 4.910967 3.727000 3.281249 3.577896 10.926558 16 C 5.526698 4.201887 4.193127 3.978219 11.036160 17 C 6.100650 5.144141 5.121249 4.764451 11.226535 18 C 6.362685 5.813271 5.490811 5.029010 11.068824 19 C 5.631280 5.336079 4.736718 4.990880 11.295117 20 C 4.745822 4.253253 3.528903 4.469127 11.370683 21 C 5.770391 4.327602 3.756790 2.409107 9.955505 22 C 7.078235 5.392281 5.045499 1.301669 8.877460 23 C 9.190056 7.256636 7.183271 2.307292 7.767109 24 C 9.293231 7.566120 7.257007 1.377055 6.865374 25 C 10.618420 8.979260 8.586955 2.459699 5.389593 26 C 11.799284 10.040438 9.745721 3.737191 4.831676 27 C 13.031528 11.342205 10.983330 4.876923 3.509229 28 C 13.201561 11.689193 11.194521 5.074810 2.595169 29 C 12.166218 10.800934 10.209806 4.230107 3.509801 30 C 10.840770 9.427499 8.869342 2.846611 4.832445 31 C 14.558936 13.095022 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554786 16.146890 33 H 2.151106 3.228110 2.128626 7.335947 14.520221 34 H 5.849463 4.196334 4.458590 4.074387 11.136486 35 H 7.391654 6.893311 6.574821 5.479046 10.800958 36 H 6.017839 4.873648 4.030570 2.576296 9.735618 37 H 10.051805 8.035421 8.076326 3.350236 7.729768 38 H 11.846152 9.956011 9.789013 4.091129 5.632954 39 H 13.942805 12.180178 11.882101 5.839034 3.491947 40 H 12.479173 11.273902 10.588507 4.862951 3.493082 41 H 10.062336 8.801790 8.150161 2.480962 5.648330 42 H 3.934215 3.308021 2.069235 4.966930 12.171470 43 H 4.155964 2.792337 2.085204 5.149537 12.512084 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612652 1.517840 0.000000 15 C 4.645642 4.114302 2.695745 1.577387 0.000000 16 C 5.022736 5.027739 3.891038 2.589657 1.476471 17 C 5.728359 5.713259 4.984776 3.826577 2.448481 18 C 6.292935 5.846761 5.306317 4.376082 2.812364 19 C 5.791608 4.944934 4.520750 3.905632 2.442101 20 C 4.865343 3.896875 3.187937 2.689687 1.467322 21 C 5.470359 4.785868 2.599133 1.467167 1.586474 22 C 6.606362 6.171982 3.887747 2.619463 2.679734 23 C 8.505348 8.404683 6.089230 4.792605 4.887780 24 C 8.791701 8.375985 6.050789 4.834703 4.713028 25 C 10.189128 9.646968 7.336457 6.189840 5.937993 26 C 11.279897 10.865243 8.500219 7.333213 7.179261 27 C 12.569535 12.058004 9.711218 8.584657 8.344794 28 C 12.872748 12.166300 9.906935 8.852478 8.463099 29 C 11.938173 11.099422 8.935713 7.939740 7.447836 30 C 10.575021 9.796141 7.606983 6.570267 6.118737 31 C 14.267809 13.502747 11.269001 10.247556 9.817097 32 H 1.080241 3.137408 4.463141 4.870756 5.412254 33 H 3.151316 1.079551 2.875801 4.062002 4.425165 34 H 5.110744 5.455505 4.160092 2.758282 2.217626 35 H 7.344699 6.893871 6.352801 5.386284 3.812875 36 H 5.942258 4.881175 2.756779 2.175344 2.211878 37 H 9.280252 9.329166 7.031022 5.733449 5.866067 38 H 11.216778 10.978725 8.584423 7.387144 7.378664 39 H 13.423797 12.994111 10.615886 9.476087 9.294657 40 H 12.359275 11.379016 9.330766 8.420098 7.826563 41 H 9.895979 8.990343 6.913066 5.949657 5.389093 42 H 4.146585 2.666704 1.086070 2.177753 2.915635 43 H 3.904366 3.175888 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074376 3.659006 2.644537 22 C 3.098136 4.146479 4.665074 4.599594 3.857582 23 C 4.748972 5.607967 6.340010 6.639626 6.124036 24 C 4.809403 5.543637 5.970779 6.148825 5.719938 25 C 6.040926 6.588719 6.823548 7.025073 6.759299 26 C 7.158623 7.707392 8.051504 8.348660 8.088133 27 C 8.344274 8.780542 8.990144 9.289446 9.131964 28 C 8.571417 8.888123 8.870729 9.091451 9.043098 29 C 7.672986 7.947828 7.781655 7.900399 7.884193 30 C 6.366487 6.747137 6.681472 6.777194 6.654643 31 C 9.926308 10.165984 10.063031 10.287626 10.314568 32 H 5.547574 6.175084 6.865759 6.523174 5.705499 33 H 5.512917 6.113385 6.001600 4.919211 3.920738 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395212 4.393307 3.715555 2.709082 37 H 5.579845 6.384200 7.203216 7.608184 7.135639 38 H 7.262644 7.902400 8.425956 8.776088 8.434434 39 H 9.230057 9.676638 9.957063 10.306623 10.140547 40 H 8.130072 8.300098 7.946971 7.990531 8.072028 41 H 5.773662 6.113701 5.893155 5.864582 5.763501 42 H 4.309153 5.251122 5.278720 4.281639 2.975035 43 H 4.676244 5.872686 6.294018 5.558896 4.224390 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133215 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295445 7.319363 9.048540 9.453891 10.879168 33 H 5.003010 6.456211 8.792536 8.603230 9.779518 34 H 2.953480 3.063034 4.299731 4.663302 5.987363 35 H 4.923410 5.325343 6.754651 6.300154 6.963820 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737434 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758854 4.154233 6.485942 6.219239 7.373019 43 H 3.082915 4.120036 6.095580 6.159883 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435213 2.454158 3.720390 32 H 11.912831 13.227969 13.598340 12.712989 11.340647 33 H 11.050877 12.175496 12.169777 11.034501 9.786392 34 H 6.960547 8.219208 8.620568 7.867104 6.541918 35 H 8.145422 8.963252 8.751258 7.671494 6.704268 36 H 6.255147 7.325408 7.327908 6.258898 4.971224 37 H 2.922554 4.252530 5.282346 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736075 9.783909 8.717541 7.449437 43 H 8.518498 9.747285 10.032383 9.151075 7.833128 31 32 33 34 35 31 C 0.000000 32 H 15.005801 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006972 5.504089 6.080872 0.000000 35 H 9.853120 7.879728 6.995917 4.191210 0.000000 36 H 8.646045 6.865144 4.864156 3.963009 5.178550 37 H 6.621965 9.745313 9.770883 5.004842 7.558322 38 H 4.582937 11.781738 11.257356 6.905177 8.589665 39 H 2.675690 14.045565 13.147774 9.024567 9.917495 40 H 2.676308 13.174801 11.220719 8.448211 7.758607 41 H 4.595884 10.705694 8.914610 6.104870 5.946217 42 H 11.092775 5.195701 2.573314 4.785297 6.272450 43 H 11.397368 4.810910 3.530618 4.753895 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591473 2.279710 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590737 6.321168 4.956572 4.303199 0.000000 41 H 4.194839 4.776304 4.296273 4.955355 2.475330 42 H 2.491771 7.491310 8.824401 10.690178 8.997799 43 H 3.227706 6.971431 8.519128 10.597558 9.609823 41 42 43 41 H 0.000000 42 H 6.657788 0.000000 43 H 7.235673 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797359579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455877688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000012 0.000008 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3058 2918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2821. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2151 1825. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 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 0.000001324 -0.000000291 -0.000000103 2 9 -0.000000241 -0.000001645 0.000000055 3 9 -0.000001172 0.000001127 0.000000188 4 8 0.000001206 0.000000525 -0.000000080 5 1 0.000001081 0.000000782 -0.000000177 6 7 0.000000063 0.000001998 0.000000011 7 7 0.000000713 0.000001539 -0.000000055 8 7 0.000000194 0.000001841 -0.000000043 9 7 -0.000000050 -0.000000102 -0.000000047 10 7 -0.000000992 -0.000001966 0.000000059 11 6 0.000000681 0.000001640 -0.000000122 12 6 -0.000000114 0.000002006 -0.000000016 13 6 0.000000318 0.000001639 -0.000000056 14 6 0.000000360 0.000000876 -0.000000029 15 6 -0.000000250 0.000000366 0.000000079 16 6 -0.000000019 -0.000000507 -0.000000002 17 6 -0.000000486 -0.000000964 0.000000011 18 6 -0.000001260 -0.000000891 0.000000142 19 6 -0.000001474 -0.000000102 0.000000144 20 6 -0.000001096 0.000000372 -0.000000011 21 6 0.000000065 0.000000537 -0.000000028 22 6 0.000000417 0.000000096 -0.000000003 23 6 0.000001210 -0.000000724 -0.000000099 24 6 0.000000506 -0.000000566 -0.000000046 25 6 0.000000150 -0.000000881 -0.000000027 26 6 0.000000643 -0.000001236 -0.000000060 27 6 0.000000325 -0.000001610 -0.000000048 28 6 -0.000000414 -0.000001451 -0.000000004 29 6 -0.000000835 -0.000001027 0.000000013 30 6 -0.000000558 -0.000000811 0.000000056 31 6 -0.000000748 -0.000001662 0.000000256 32 1 0.000001045 0.000001439 -0.000000096 33 1 -0.000000720 0.000002351 0.000000047 34 1 0.000000590 -0.000000612 -0.000000014 35 1 -0.000001645 -0.000001333 0.000000134 36 1 -0.000000358 0.000000861 0.000000035 37 1 0.000001650 -0.000001050 -0.000000145 38 1 0.000001241 -0.000001268 -0.000000098 39 1 0.000000697 -0.000001778 -0.000000045 40 1 -0.000001465 -0.000001016 0.000000158 41 1 -0.000000928 -0.000000538 0.000000110 42 1 -0.000000414 0.000001953 0.000000039 43 1 0.000000758 0.000002084 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002351 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000031 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= -4.73D-11 DEPred=-2.47D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.47402123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 -0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 -0.00000 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0.00000 0.00000 2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 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0.00001 0.00001 1.28510 D78 -1.87337 0.00000 0.00000 0.00001 0.00001 -1.87336 D79 -2.66927 0.00000 0.00000 0.00001 0.00001 -2.66926 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 -0.00000 -0.00000 -2.95250 D86 0.18970 -0.00000 0.00000 -0.00001 -0.00001 0.18969 D87 0.19965 -0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94134 -0.00000 0.00000 -0.00001 -0.00001 -2.94135 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13399 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.838582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727210 5.241088 7.313614 2 9 0 -1.081359 8.017138 3.886893 3 9 0 3.942448 9.708330 4.066152 4 8 0 3.113869 5.632730 4.849608 5 1 0 3.282129 5.418398 3.910317 6 7 0 5.206249 7.486945 0.927401 7 7 0 4.349418 6.049173 2.434146 8 7 0 4.957289 7.084205 3.061990 9 7 0 2.067185 7.504671 8.473890 10 7 0 -0.540579 9.411108 15.373822 11 6 0 4.522826 6.339687 1.157284 12 6 0 5.457088 7.928640 2.149186 13 6 0 4.960865 7.154024 4.513247 14 6 0 3.562652 6.916480 5.053998 15 6 0 2.450274 8.030524 4.955647 16 6 0 1.092424 7.559615 4.617337 17 6 0 0.153113 8.435552 4.211292 18 6 0 0.395681 9.854131 4.353569 19 6 0 1.685392 10.264653 4.333165 20 6 0 2.693468 9.394605 4.472767 21 6 0 3.119544 7.537865 6.307040 22 6 0 2.338261 6.871695 7.369262 23 6 0 1.066921 5.465430 8.879550 24 6 0 1.346005 6.720201 9.346120 25 6 0 0.942467 7.281830 10.650003 26 6 0 0.409304 6.470508 11.659566 27 6 0 0.024138 7.012983 12.874864 28 6 0 0.174531 8.386491 13.099249 29 6 0 0.712710 9.206915 12.101777 30 6 0 1.092267 8.653150 10.889199 31 6 0 -0.220862 8.953117 14.357198 32 1 0 4.143350 5.700717 0.373296 33 1 0 5.982899 8.833422 2.414368 34 1 0 0.856109 6.508072 4.713485 35 1 0 -0.443185 10.491875 4.627513 36 1 0 3.765445 8.310119 6.711938 37 1 0 0.508860 4.673439 9.356969 38 1 0 0.301169 5.402504 11.506945 39 1 0 -0.386375 6.377575 13.651149 40 1 0 0.829844 10.270148 12.277757 41 1 0 1.509406 9.282302 10.112206 42 1 0 5.360752 8.120042 4.807267 43 1 0 5.603797 6.363899 4.908950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228472 0.000000 3 F 5.950591 5.303858 0.000000 4 O 2.854388 4.920585 4.232122 0.000000 5 H 3.745883 5.078782 4.343251 0.978016 0.000000 6 N 7.611261 6.969484 4.047654 4.816624 4.108396 7 N 5.598052 5.956232 4.027219 2.744897 1.927710 8 N 5.648610 6.165719 2.987352 2.949670 2.510127 9 N 2.566248 5.587172 5.272654 4.211310 5.162830 10 N 9.354083 11.583830 12.167550 11.763936 12.726616 11 C 6.850021 6.455346 4.488442 4.014748 3.157102 12 C 6.914206 6.765999 3.022613 4.249018 3.759434 13 C 4.685926 6.135613 2.785955 2.416375 2.488790 14 C 3.358817 4.913290 2.985718 1.375207 1.905505 15 C 3.723410 3.689830 2.415123 2.490185 2.933923 16 C 3.612261 2.338420 3.611568 2.802334 3.143167 17 C 4.723006 1.343215 4.000011 4.126662 4.357126 18 C 5.640478 2.402910 3.561379 5.045277 5.310723 19 C 5.841321 3.592408 2.339892 4.874625 5.120015 20 C 5.124038 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871796 3.226402 2.398683 3.203569 22 C 1.742228 5.013256 4.640092 2.912947 3.868754 23 C 1.714196 6.004411 7.031334 4.523099 5.440830 24 C 2.542474 6.113698 6.599128 4.952430 5.915338 25 C 3.988977 7.097620 7.631178 6.409298 7.373585 26 C 4.704854 8.064031 8.979228 7.375098 8.331321 27 C 6.080097 9.111206 10.010568 8.709551 9.670590 28 C 6.765940 9.304901 9.876300 9.180386 10.144121 29 C 6.299484 8.492265 8.674900 8.434116 9.383751 30 C 4.982983 7.359446 7.469331 7.048863 7.997744 31 C 8.196720 10.547218 11.126955 10.608472 11.571625 32 H 7.363220 6.708856 5.453302 4.593672 3.651291 33 H 7.417437 7.262120 2.767181 4.940259 4.603740 34 H 3.020717 2.591199 4.492904 2.425332 2.778137 35 H 6.284625 2.660847 4.490306 6.026047 6.335022 36 H 3.733011 5.617671 2.997750 3.325844 4.055210 37 H 2.445793 6.605365 8.070465 5.293640 6.157272 38 H 4.432119 8.173915 9.336191 7.230797 8.160584 39 H 6.776666 9.925315 11.031990 9.501244 10.452835 40 H 7.123161 8.895805 8.799682 9.049852 9.978338 41 H 4.920463 6.860555 6.531153 6.602167 7.519024 42 H 5.269989 6.508339 2.254661 3.352163 3.524781 43 H 4.697983 6.961976 3.828265 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173342 6.618577 6.149647 0.000000 10 N 15.666126 14.235514 13.682917 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400702 12 C 1.323167 2.200120 1.340179 7.188398 14.596599 13 C 3.609618 2.432535 1.452941 4.917624 12.381938 14 C 4.478353 2.869642 2.437466 3.778631 11.382374 15 C 4.910972 3.726992 3.281247 3.577891 10.926553 16 C 5.526705 4.201877 4.193125 3.978212 11.036153 17 C 6.100654 5.144126 5.121244 4.764446 11.226530 18 C 6.362685 5.813254 5.490804 5.029008 11.068822 19 C 5.631280 5.336064 4.736712 4.990878 11.295113 20 C 4.745825 4.253241 3.528898 4.469123 11.370678 21 C 5.770394 4.327598 3.756789 2.409107 9.955504 22 C 7.078239 5.392278 5.045500 1.301669 8.877460 23 C 9.190062 7.256636 7.183273 2.307292 7.767110 24 C 9.293235 7.566119 7.257008 1.377055 6.865374 25 C 10.618422 8.979257 8.586955 2.459699 5.389593 26 C 11.799287 10.040438 9.745722 3.737191 4.831677 27 C 13.031531 11.342203 10.983331 4.876923 3.509229 28 C 13.201562 11.689189 11.194520 5.074810 2.595169 29 C 12.166218 10.800929 10.209804 4.230107 3.509801 30 C 10.840770 9.427494 8.869340 2.846610 4.832445 31 C 14.558937 13.095019 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554784 16.146887 33 H 2.151106 3.228110 2.128626 7.335953 14.520224 34 H 5.849474 4.196330 4.458592 4.074378 11.136477 35 H 7.391653 6.893294 6.574815 5.479047 10.800958 36 H 6.017840 4.873644 4.030568 2.576298 9.735618 37 H 10.051811 8.035422 8.076328 3.350236 7.729770 38 H 11.846158 9.956013 9.789017 4.091130 5.632954 39 H 13.942809 12.180178 11.882103 5.839034 3.491947 40 H 12.479171 11.273895 10.588503 4.862950 3.493082 41 H 10.062335 8.801783 8.150157 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966930 12.171468 43 H 4.155961 2.792342 2.085205 5.149542 12.512089 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612656 1.517840 0.000000 15 C 4.645640 4.114309 2.695744 1.577388 0.000000 16 C 5.022733 5.027747 3.891037 2.589657 1.476470 17 C 5.728351 5.713265 4.984774 3.826577 2.448481 18 C 6.292923 5.846765 5.306315 4.376083 2.812364 19 C 5.791598 4.944938 4.520748 3.905633 2.442101 20 C 4.865337 3.896880 3.187935 2.689687 1.467322 21 C 5.470358 4.785872 2.599132 1.467167 1.586473 22 C 6.606363 6.171986 3.887748 2.619464 2.679733 23 C 8.505351 8.404687 6.089232 4.792606 4.887779 24 C 8.791702 8.375989 6.050791 4.834704 4.713025 25 C 10.189127 9.646971 7.336459 6.189840 5.937989 26 C 11.279898 10.865247 8.500222 7.333214 7.179257 27 C 12.569535 12.058008 9.711221 8.584658 8.344790 28 C 12.872746 12.166302 9.906936 8.852478 8.463094 29 C 11.938170 11.099422 8.935713 7.939739 7.447831 30 C 10.575019 9.796142 7.606983 6.570266 6.118732 31 C 14.267807 13.502749 11.269001 10.247556 9.817092 32 H 1.080241 3.137408 4.463141 4.870755 5.412250 33 H 3.151316 1.079551 2.875800 4.062008 4.425176 34 H 5.110747 5.455516 4.160093 2.758283 2.217626 35 H 7.344686 6.893874 6.352799 5.386285 3.812876 36 H 5.942256 4.881177 2.756778 2.175344 2.211878 37 H 9.280255 9.329171 7.031024 5.733449 5.866067 38 H 11.216782 10.978730 8.584428 7.387146 7.378661 39 H 13.423798 12.994115 10.615889 9.476088 9.294653 40 H 12.359270 11.379016 9.330765 8.420097 7.826557 41 H 9.895974 8.990343 6.913065 5.949655 5.389088 42 H 4.146584 2.666704 1.086070 2.177752 2.915633 43 H 3.904367 3.175884 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783810 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741352 4.074379 3.659009 2.644538 22 C 3.098134 4.146480 4.665077 4.599596 3.857581 23 C 4.748971 5.607968 6.340013 6.639629 6.124036 24 C 4.809398 5.543634 5.970778 6.148824 5.719936 25 C 6.040919 6.588714 6.823546 7.025070 6.759295 26 C 7.158617 7.707387 8.051502 8.348658 8.088129 27 C 8.344267 8.780537 8.990141 9.289443 9.131960 28 C 8.571410 8.888118 8.870726 9.091448 9.043093 29 C 7.672980 7.947824 7.781653 7.900396 7.884188 30 C 6.366480 6.747133 6.681470 6.777192 6.654638 31 C 9.926301 10.165980 10.063028 10.287622 10.314563 32 H 5.547570 6.175073 6.865744 6.523161 5.705491 33 H 5.512930 6.113398 6.001612 4.919224 3.920751 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326640 36 H 3.477880 4.395214 4.393311 3.715559 2.709083 37 H 5.579845 6.384203 7.203221 7.608187 7.135640 38 H 7.262638 7.902396 8.425954 8.776086 8.434431 39 H 9.230050 9.676633 9.957060 10.306621 10.140543 40 H 8.130066 8.300094 7.946969 7.990528 8.072022 41 H 5.773656 6.113697 5.893154 5.864580 5.763496 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872686 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486315 1.400062 31 C 8.829852 7.727398 6.620195 5.705426 4.229637 32 H 6.295444 7.319363 9.048543 9.453891 10.879167 33 H 5.003016 6.456217 8.792542 8.603236 9.779524 34 H 2.953478 3.063029 4.299726 4.663293 5.987353 35 H 4.923415 5.325348 6.754657 6.300157 6.963821 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288245 4.840319 2.737433 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953960 6.157769 5.889765 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373019 43 H 3.082916 4.120039 6.095585 6.159888 7.451865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912832 13.227969 13.598337 12.712984 11.340643 33 H 11.050883 12.175501 12.169781 11.034504 9.786396 34 H 6.960538 8.219198 8.620559 7.867094 6.541909 35 H 8.145422 8.963252 8.751258 7.671495 6.704270 36 H 6.255148 7.325409 7.327908 6.258898 4.971224 37 H 2.922554 4.252530 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736075 9.783908 8.717538 7.449434 43 H 8.518506 9.747292 10.032388 9.151078 7.833132 31 32 33 34 35 31 C 0.000000 32 H 15.005798 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006963 5.504091 6.080886 0.000000 35 H 9.853120 7.879711 6.995929 4.191210 0.000000 36 H 8.646045 6.865142 4.864160 3.963007 5.178557 37 H 6.621966 9.745317 9.770889 5.004838 7.558329 38 H 4.582937 11.781741 11.257363 6.905167 8.589665 39 H 2.675690 14.045566 13.147779 9.024557 9.917495 40 H 2.676309 13.174795 11.220722 8.448202 7.758608 41 H 4.595884 10.705689 8.914614 6.104861 5.946220 42 H 11.092773 5.195700 2.573314 4.785296 6.272446 43 H 11.397372 4.810912 3.530610 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279708 0.000000 39 H 8.314145 4.705902 2.453791 0.000000 40 H 6.590737 6.321170 4.956572 4.303199 0.000000 41 H 4.194839 4.776305 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824403 10.690179 8.997794 43 H 3.227705 6.971436 8.519137 10.597566 9.609825 41 42 43 41 H 0.000000 42 H 6.657784 0.000000 43 H 7.235674 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8798641568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457159643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000009 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 3014 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2703 1723. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001360 -0.000000235 -0.000000122 2 9 -0.000000258 -0.000001661 0.000000021 3 9 -0.000001248 0.000001164 0.000000023 4 8 0.000001030 0.000000657 -0.000000089 5 1 0.000001235 0.000000827 -0.000000079 6 7 -0.000000103 0.000002101 -0.000000067 7 7 0.000001030 0.000001370 -0.000000138 8 7 0.000000142 0.000001816 0.000000009 9 7 0.000000190 -0.000000156 0.000000038 10 7 -0.000000966 -0.000001956 0.000000183 11 6 0.000000746 0.000001582 -0.000000056 12 6 -0.000000159 0.000002039 -0.000000004 13 6 0.000000254 0.000001681 0.000000006 14 6 0.000000322 0.000000841 -0.000000027 15 6 -0.000000294 0.000000162 0.000000032 16 6 0.000000042 -0.000000459 -0.000000022 17 6 -0.000000479 -0.000001028 0.000000070 18 6 -0.000001315 -0.000000814 0.000000102 19 6 -0.000001572 -0.000000113 0.000000100 20 6 -0.000000874 0.000000448 0.000000212 21 6 0.000000025 0.000000587 -0.000000010 22 6 0.000000330 0.000000100 -0.000000119 23 6 0.000001146 -0.000000719 -0.000000117 24 6 0.000000501 -0.000000619 -0.000000053 25 6 0.000000225 -0.000000891 0.000000009 26 6 0.000000641 -0.000001239 -0.000000025 27 6 0.000000376 -0.000001411 0.000000015 28 6 -0.000000415 -0.000001420 0.000000129 29 6 -0.000000931 -0.000001132 0.000000166 30 6 -0.000000595 -0.000000767 0.000000076 31 6 -0.000000733 -0.000001778 -0.000000164 32 1 0.000001029 0.000001453 -0.000000111 33 1 -0.000000763 0.000002397 0.000000048 34 1 0.000000603 -0.000000613 -0.000000071 35 1 -0.000001621 -0.000001351 0.000000199 36 1 -0.000000413 0.000000912 0.000000042 37 1 0.000001625 -0.000001049 -0.000000151 38 1 0.000001242 -0.000001289 -0.000000116 39 1 0.000000718 -0.000001778 -0.000000067 40 1 -0.000001491 -0.000001039 0.000000129 41 1 -0.000000948 -0.000000527 0.000000074 42 1 -0.000000313 0.000001866 0.000000020 43 1 0.000000680 0.000002039 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000041 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= 2.73D-11 DEPred=-7.84D-12 R=-3.48D+00 Trust test=-3.48D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.39266498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873163D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 -0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 -0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 -0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 0.00000 0.00000 2.11320 A26 2.02370 0.00000 0.00000 0.00000 0.00000 2.02370 A27 2.16543 0.00000 0.00000 0.00000 0.00000 2.16543 A28 1.95360 -0.00000 0.00000 -0.00000 -0.00000 1.95360 A29 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 A32 2.08339 -0.00000 0.00000 -0.00000 -0.00000 2.08339 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10727 0.00000 0.00000 0.00000 0.00000 2.10727 A35 2.07541 -0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08432 0.00000 0.00000 -0.00000 -0.00000 2.08432 A37 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04408 A38 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A39 2.16546 -0.00000 0.00000 0.00000 0.00000 2.16546 A40 2.11614 0.00000 0.00000 0.00000 0.00000 2.11614 A41 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 A42 2.11062 -0.00000 0.00000 -0.00000 -0.00000 2.11062 A43 2.11020 -0.00000 0.00000 -0.00000 -0.00000 2.11020 A44 2.19299 0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 -0.00000 0.00000 0.00000 0.00000 2.02675 A46 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A47 1.92618 -0.00000 0.00000 0.00000 0.00000 1.92618 A48 1.94702 0.00000 0.00000 -0.00000 -0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 -0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93173 A53 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A54 2.24908 0.00000 0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 -0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 0.00000 0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 0.00000 0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 -0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -2.58362 D41 2.44270 0.00000 0.00000 -0.00000 -0.00000 2.44270 D42 -0.10826 0.00000 0.00000 -0.00000 -0.00000 -0.10826 D43 0.08116 -0.00000 0.00000 0.00000 0.00000 0.08116 D44 2.67814 -0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 -0.00000 0.00000 0.00000 0.00000 -2.39967 D46 0.19731 -0.00000 0.00000 0.00000 0.00000 0.19731 D47 -2.87510 -0.00000 0.00000 -0.00000 -0.00000 -2.87510 D48 0.28284 -0.00000 0.00000 -0.00000 -0.00000 0.28283 D49 -0.25399 -0.00000 0.00000 -0.00000 -0.00000 -0.25399 D50 2.90395 -0.00000 0.00000 -0.00000 -0.00000 2.90395 D51 2.30981 -0.00000 0.00000 -0.00000 -0.00000 2.30981 D52 -0.81544 -0.00000 0.00000 -0.00000 -0.00000 -0.81544 D53 0.02046 0.00000 0.00000 0.00001 0.00001 0.02047 D54 3.06499 0.00000 0.00000 0.00000 0.00000 3.06500 D55 -2.55091 0.00000 0.00000 0.00001 0.00001 -2.55091 D56 0.49362 0.00000 0.00000 0.00000 0.00000 0.49362 D57 1.17486 0.00000 0.00000 0.00001 0.00001 1.17486 D58 -2.06380 -0.00000 0.00000 0.00000 0.00000 -2.06379 D59 -0.23622 -0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 -0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 -0.00000 0.00000 -0.00000 -0.00000 2.79425 D74 -0.24736 0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05143 -0.00000 0.00000 -0.00000 -0.00000 -0.05144 D76 3.07330 -0.00000 0.00000 -0.00001 -0.00001 3.07329 D77 1.28510 -0.00000 0.00000 -0.00000 -0.00000 1.28509 D78 -1.87336 -0.00000 0.00000 -0.00001 -0.00001 -1.87336 D79 -2.66926 -0.00000 0.00000 -0.00000 -0.00000 -2.66927 D80 0.45547 -0.00000 0.00000 -0.00000 -0.00000 0.45546 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 0.00000 0.00000 0.00000 0.00000 -2.95250 D86 0.18969 0.00000 0.00000 0.00001 0.00001 0.18970 D87 0.19964 0.00000 0.00000 0.00001 0.00001 0.19965 D88 -2.94135 0.00000 0.00000 0.00001 0.00001 -2.94134 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13399 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.947444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727204 5.241093 7.313610 2 9 0 -1.081359 8.017143 3.886892 3 9 0 3.942448 9.708332 4.066146 4 8 0 3.113867 5.632732 4.849608 5 1 0 3.282133 5.418397 3.910320 6 7 0 5.206243 7.486941 0.927401 7 7 0 4.349431 6.049162 2.434150 8 7 0 4.957291 7.084202 3.061991 9 7 0 2.067188 7.504672 8.473891 10 7 0 -0.540580 9.411103 15.373823 11 6 0 4.522833 6.339675 1.157287 12 6 0 5.457079 7.928640 2.149184 13 6 0 4.960865 7.154024 4.513248 14 6 0 3.562652 6.916482 5.053998 15 6 0 2.450274 8.030526 4.955646 16 6 0 1.092424 7.559618 4.617334 17 6 0 0.153113 8.435556 4.211292 18 6 0 0.395682 9.854135 4.353572 19 6 0 1.685393 10.264656 4.333167 20 6 0 2.693469 9.394608 4.472766 21 6 0 3.119543 7.537868 6.307039 22 6 0 2.338259 6.871698 7.369261 23 6 0 1.066917 5.465433 8.879547 24 6 0 1.346006 6.720203 9.346120 25 6 0 0.942469 7.281830 10.650004 26 6 0 0.409308 6.470507 11.659567 27 6 0 0.024141 7.012981 12.874865 28 6 0 0.174532 8.386488 13.099250 29 6 0 0.712709 9.206914 12.101779 30 6 0 1.092267 8.653150 10.889200 31 6 0 -0.220863 8.953114 14.357199 32 1 0 4.143362 5.700701 0.373300 33 1 0 5.982880 8.833429 2.414364 34 1 0 0.856109 6.508075 4.713479 35 1 0 -0.443183 10.491878 4.627519 36 1 0 3.765444 8.310122 6.711937 37 1 0 0.508852 4.673443 9.356965 38 1 0 0.301174 5.402503 11.506945 39 1 0 -0.386371 6.377572 13.651150 40 1 0 0.829841 10.270147 12.277759 41 1 0 1.509404 9.282303 10.112207 42 1 0 5.360752 8.120043 4.807266 43 1 0 5.603797 6.363900 4.908953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228468 0.000000 3 F 5.950592 5.303856 0.000000 4 O 2.854387 4.920585 4.232123 0.000000 5 H 3.745881 5.078788 4.343252 0.978016 0.000000 6 N 7.611256 6.969479 4.047651 4.816621 4.108391 7 N 5.598052 5.956247 4.027229 2.744899 1.927710 8 N 5.648609 6.165722 2.987355 2.949669 2.510124 9 N 2.566248 5.587176 5.272659 4.211309 5.162830 10 N 9.354082 11.583832 12.167557 11.763935 12.726616 11 C 6.850018 6.455355 4.488447 4.014747 3.157100 12 C 6.914201 6.765991 3.022607 4.249014 3.759430 13 C 4.685925 6.135614 2.785958 2.416375 2.488789 14 C 3.358816 4.913290 2.985720 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933925 16 C 3.612258 2.338420 3.611567 2.802333 3.143171 17 C 4.723001 1.343215 4.000010 4.126662 4.357132 18 C 5.640473 2.402911 3.561379 5.045277 5.310729 19 C 5.841316 3.592407 2.339892 4.874624 5.120020 20 C 5.124036 4.060786 1.350449 3.804004 4.058710 21 C 2.868269 4.871796 3.226405 2.398683 3.203570 22 C 1.742228 5.013255 4.640095 2.912946 3.868754 23 C 1.714196 6.004408 7.031337 4.523097 5.440829 24 C 2.542474 6.113700 6.599133 4.952428 5.915337 25 C 3.988977 7.097623 7.631184 6.409297 7.373585 26 C 4.704853 8.064034 8.979233 7.375096 8.331320 27 C 6.080096 9.111209 10.010574 8.709549 9.670589 28 C 6.765939 9.304903 9.876307 9.180384 10.144121 29 C 6.299483 8.492267 8.674908 8.434116 9.383752 30 C 4.982983 7.359448 7.469338 7.048863 7.997745 31 C 8.196719 10.547219 11.126962 10.608471 11.571625 32 H 7.363217 6.708870 5.453309 4.593671 3.651290 33 H 7.417430 7.262103 2.767165 4.940254 4.603734 34 H 3.020717 2.591199 4.492902 2.425330 2.778139 35 H 6.284617 2.660848 4.490306 6.026046 6.335027 36 H 3.733011 5.617670 2.997755 3.325844 4.055210 37 H 2.445793 6.605361 8.070467 5.293638 6.157271 38 H 4.432119 8.173919 9.336195 7.230795 8.160582 39 H 6.776665 9.925318 11.031996 9.501242 10.452833 40 H 7.123161 8.895806 8.799690 9.049852 9.978340 41 H 4.920463 6.860556 6.531160 6.602167 7.519026 42 H 5.269989 6.508339 2.254663 3.352163 3.524779 43 H 4.697983 6.961977 3.828267 2.595742 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173340 6.618581 6.149647 0.000000 10 N 15.666126 14.235519 13.682919 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805133 15.400705 12 C 1.323167 2.200120 1.340179 7.188395 14.596598 13 C 3.609618 2.432535 1.452941 4.917623 12.381938 14 C 4.478350 2.869646 2.437466 3.778631 11.382374 15 C 4.910968 3.727002 3.281248 3.577894 10.926556 16 C 5.526698 4.201888 4.193126 3.978217 11.036157 17 C 6.100650 5.144142 5.121247 4.764449 11.226531 18 C 6.362684 5.813272 5.490809 5.029009 11.068821 19 C 5.631281 5.336080 4.736717 4.990879 11.295114 20 C 4.745823 4.253255 3.528902 4.469125 11.370681 21 C 5.770392 4.327603 3.756790 2.409107 9.955505 22 C 7.078236 5.392282 5.045499 1.301669 8.877460 23 C 9.190057 7.256637 7.183271 2.307292 7.767109 24 C 9.293231 7.566121 7.257007 1.377055 6.865374 25 C 10.618420 8.979260 8.586955 2.459699 5.389593 26 C 11.799284 10.040439 9.745721 3.737191 4.831676 27 C 13.031528 11.342205 10.983331 4.876923 3.509229 28 C 13.201561 11.689194 11.194521 5.074810 2.595169 29 C 12.166218 10.800935 10.209806 4.230108 3.509801 30 C 10.840770 9.427500 8.869342 2.846611 4.832445 31 C 14.558936 13.095023 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554787 16.146891 33 H 2.151106 3.228110 2.128626 7.335946 14.520221 34 H 5.849464 4.196336 4.458590 4.074385 11.136483 35 H 7.391653 6.893312 6.574820 5.479045 10.800954 36 H 6.017839 4.873648 4.030569 2.576297 9.735619 37 H 10.051805 8.035422 8.076327 3.350236 7.729768 38 H 11.846153 9.956012 9.789014 4.091129 5.632954 39 H 13.942805 12.180179 11.882102 5.839034 3.491947 40 H 12.479173 11.273902 10.588507 4.862951 3.493082 41 H 10.062336 8.801791 8.150161 2.480962 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171470 43 H 4.155963 2.792337 2.085204 5.149539 12.512087 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054505 3.612653 1.517840 0.000000 15 C 4.645644 4.114302 2.695744 1.577388 0.000000 16 C 5.022738 5.027738 3.891038 2.589657 1.476471 17 C 5.728361 5.713257 4.984775 3.826577 2.448481 18 C 6.292936 5.846760 5.306316 4.376083 2.812364 19 C 5.791610 4.944933 4.520749 3.905632 2.442101 20 C 4.865346 3.896875 3.187936 2.689687 1.467322 21 C 5.470360 4.785868 2.599133 1.467167 1.586473 22 C 6.606364 6.171982 3.887747 2.619463 2.679733 23 C 8.505349 8.404683 6.089232 4.792605 4.887779 24 C 8.791702 8.375985 6.050790 4.834704 4.713027 25 C 10.189129 9.646968 7.336458 6.189840 5.937991 26 C 11.279898 10.865244 8.500220 7.333213 7.179259 27 C 12.569536 12.058005 9.711219 8.584657 8.344792 28 C 12.872749 12.166301 9.906936 8.852478 8.463097 29 C 11.938174 11.099422 8.935714 7.939740 7.447834 30 C 10.575022 9.796141 7.606984 6.570267 6.118735 31 C 14.267810 13.502748 11.269002 10.247556 9.817095 32 H 1.080241 3.137408 4.463141 4.870757 5.412257 33 H 3.151315 1.079551 2.875801 4.062002 4.425163 34 H 5.110746 5.455505 4.160092 2.758282 2.217626 35 H 7.344700 6.893869 6.352800 5.386284 3.812875 36 H 5.942259 4.881175 2.756778 2.175344 2.211878 37 H 9.280253 9.329167 7.031023 5.733449 5.866066 38 H 11.216779 10.978726 8.584425 7.387144 7.378663 39 H 13.423798 12.994112 10.615887 9.476087 9.294655 40 H 12.359276 11.379016 9.330767 8.420098 7.826560 41 H 9.895979 8.990343 6.913067 5.949657 5.389091 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904366 3.175888 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074377 3.659007 2.644538 22 C 3.098135 4.146479 4.665074 4.599594 3.857581 23 C 4.748970 5.607966 6.340009 6.639625 6.124035 24 C 4.809401 5.543635 5.970777 6.148824 5.719937 25 C 6.040923 6.588716 6.823546 7.025071 6.759297 26 C 7.158621 7.707390 8.051502 8.348658 8.088131 27 C 8.344271 8.780539 8.990141 9.289444 9.131962 28 C 8.571414 8.888119 8.870726 9.091448 9.043095 29 C 7.672983 7.947825 7.781652 7.900396 7.884191 30 C 6.366484 6.747134 6.681469 6.777192 6.654640 31 C 9.926305 10.165981 10.063027 10.287623 10.314566 32 H 5.547578 6.175087 6.865762 6.523177 5.705502 33 H 5.512915 6.113382 6.001596 4.919208 3.920736 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395213 4.393309 3.715557 2.709082 37 H 5.579844 6.384199 7.203215 7.608183 7.135638 38 H 7.262641 7.902398 8.425954 8.776086 8.434432 39 H 9.230054 9.676635 9.957060 10.306621 10.140545 40 H 8.130069 8.300095 7.946968 7.990528 8.072025 41 H 5.773659 6.113698 5.893152 5.864580 5.763498 42 H 4.309150 5.251118 5.278715 4.281635 2.975030 43 H 4.676245 5.872687 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475934 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295447 7.319365 9.048542 9.453892 10.879169 33 H 5.003009 6.456211 8.792536 8.603230 9.779518 34 H 2.953479 3.063033 4.299728 4.663299 5.987360 35 H 4.923412 5.325343 6.754650 6.300153 6.963818 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737434 2.738096 2.162747 39 H 8.220321 6.865122 5.070723 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758853 4.154233 6.485943 6.219239 7.373019 43 H 3.082915 4.120038 6.095584 6.159885 7.451861 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453865 1.435213 2.454158 3.720390 32 H 11.912832 13.227970 13.598341 12.712990 11.340648 33 H 11.050877 12.175496 12.169777 11.034500 9.786391 34 H 6.960544 8.219205 8.620565 7.867100 6.541915 35 H 8.145419 8.963249 8.751254 7.671491 6.704266 36 H 6.255148 7.325408 7.327909 6.258899 4.971225 37 H 2.922554 4.252530 5.282345 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736076 9.783909 8.717540 7.449436 43 H 8.518501 9.747288 10.032385 9.151077 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006969 5.504093 6.080870 0.000000 35 H 9.853116 7.879731 6.995913 4.191210 0.000000 36 H 8.646046 6.865145 4.864156 3.963009 5.178552 37 H 6.621964 9.745314 9.770884 5.004839 7.558320 38 H 4.582936 11.781739 11.257357 6.905174 8.589663 39 H 2.675690 14.045566 13.147774 9.024563 9.917492 40 H 2.676309 13.174802 11.220719 8.448207 7.758603 41 H 4.595884 10.705695 8.914609 6.104867 5.946215 42 H 11.092775 5.195701 2.573314 4.785295 6.272446 43 H 11.397370 4.810910 3.530617 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591473 2.279710 0.000000 39 H 8.314144 4.705901 2.453791 0.000000 40 H 6.590739 6.321168 4.956572 4.303199 0.000000 41 H 4.194840 4.776304 4.296273 4.955355 2.475330 42 H 2.491769 7.491311 8.824401 10.690179 8.997798 43 H 3.227704 6.971435 8.519131 10.597562 9.609824 41 42 43 41 H 0.000000 42 H 6.657787 0.000000 43 H 7.235674 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797672958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456191057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1758 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3243 240. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001274 -0.000000284 -0.000000126 2 9 -0.000000244 -0.000001664 0.000000039 3 9 -0.000001140 0.000001152 0.000000183 4 8 0.000001154 0.000000654 -0.000000123 5 1 0.000001194 0.000000762 -0.000000132 6 7 0.000000194 0.000001915 0.000000028 7 7 0.000000631 0.000001537 -0.000000078 8 7 0.000000317 0.000001733 -0.000000085 9 7 -0.000000098 -0.000000109 -0.000000046 10 7 -0.000000984 -0.000001959 0.000000031 11 6 0.000000578 0.000001649 -0.000000051 12 6 -0.000000191 0.000002147 0.000000020 13 6 0.000000234 0.000001673 -0.000000048 14 6 0.000000380 0.000000840 -0.000000075 15 6 -0.000000205 0.000000341 0.000000027 16 6 -0.000000014 -0.000000482 0.000000027 17 6 -0.000000506 -0.000000965 0.000000050 18 6 -0.000001239 -0.000000874 0.000000159 19 6 -0.000001476 -0.000000181 0.000000174 20 6 -0.000001150 0.000000410 -0.000000047 21 6 0.000000047 0.000000553 -0.000000028 22 6 0.000000492 0.000000036 0.000000036 23 6 0.000001261 -0.000000711 -0.000000085 24 6 0.000000477 -0.000000549 -0.000000026 25 6 0.000000137 -0.000000864 -0.000000033 26 6 0.000000662 -0.000001212 -0.000000086 27 6 0.000000325 -0.000001592 -0.000000060 28 6 -0.000000425 -0.000001450 -0.000000027 29 6 -0.000000843 -0.000001048 0.000000020 30 6 -0.000000577 -0.000000859 0.000000035 31 6 -0.000000746 -0.000001660 0.000000335 32 1 0.000001019 0.000001447 -0.000000110 33 1 -0.000000677 0.000002374 0.000000052 34 1 0.000000583 -0.000000623 -0.000000029 35 1 -0.000001646 -0.000001333 0.000000126 36 1 -0.000000400 0.000000907 0.000000029 37 1 0.000001660 -0.000001062 -0.000000135 38 1 0.000001250 -0.000001282 -0.000000098 39 1 0.000000703 -0.000001782 -0.000000030 40 1 -0.000001466 -0.000001012 0.000000163 41 1 -0.000000920 -0.000000538 0.000000100 42 1 -0.000000312 0.000001929 0.000000007 43 1 0.000000688 0.000002035 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000047 Search for a local minimum. Step number 238 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 2.00D-11 DEPred=-6.95D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.61355797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873158D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 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2.19299 -0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02675 0.00000 0.00000 -0.00000 -0.00000 2.02675 A46 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 0.00000 0.00000 -0.00000 -0.00000 1.92618 A48 1.94702 -0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 -0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 0.00000 0.00000 0.00000 0.00000 2.19513 A51 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93173 0.00000 0.00000 0.00000 0.00000 1.93173 A53 2.10231 -0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 -0.00000 0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 -0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20778 -0.00000 0.00000 0.00000 0.00000 2.20778 A58 2.11815 -0.00000 0.00000 0.00000 0.00000 2.11815 A59 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A62 2.10259 -0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 -0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 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1.28510 D78 -1.87336 0.00000 0.00000 0.00001 0.00001 -1.87336 D79 -2.66927 0.00000 0.00000 0.00000 0.00000 -2.66926 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95250 0.00000 0.00000 -0.00000 -0.00000 -2.95250 D86 0.18970 -0.00000 0.00000 -0.00000 -0.00000 0.18969 D87 0.19965 -0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94134 -0.00000 0.00000 -0.00001 -0.00001 -2.94135 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.817402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727210 5.241088 7.313614 2 9 0 -1.081358 8.017136 3.886893 3 9 0 3.942449 9.708329 4.066153 4 8 0 3.113870 5.632729 4.849608 5 1 0 3.282129 5.418397 3.910317 6 7 0 5.206251 7.486947 0.927402 7 7 0 4.349415 6.049176 2.434146 8 7 0 4.957288 7.084206 3.061990 9 7 0 2.067183 7.504671 8.473889 10 7 0 -0.540574 9.411108 15.373823 11 6 0 4.522824 6.339690 1.157284 12 6 0 5.457090 7.928640 2.149187 13 6 0 4.960865 7.154024 4.513248 14 6 0 3.562652 6.916479 5.053998 15 6 0 2.450274 8.030523 4.955648 16 6 0 1.092424 7.559614 4.617337 17 6 0 0.153113 8.435551 4.211292 18 6 0 0.395681 9.854130 4.353569 19 6 0 1.685392 10.264652 4.333165 20 6 0 2.693468 9.394604 4.472767 21 6 0 3.119544 7.537864 6.307040 22 6 0 2.338260 6.871694 7.369262 23 6 0 1.066920 5.465429 8.879550 24 6 0 1.346003 6.720202 9.346120 25 6 0 0.942465 7.281830 10.650002 26 6 0 0.409304 6.470509 11.659566 27 6 0 0.024139 7.012984 12.874865 28 6 0 0.174531 8.386491 13.099249 29 6 0 0.712709 9.206915 12.101776 30 6 0 1.092264 8.653150 10.889198 31 6 0 -0.220859 8.953118 14.357199 32 1 0 4.143346 5.700723 0.373295 33 1 0 5.982903 8.833421 2.414370 34 1 0 0.856109 6.508071 4.713485 35 1 0 -0.443185 10.491873 4.627513 36 1 0 3.765445 8.310119 6.711938 37 1 0 0.508859 4.673439 9.356969 38 1 0 0.301169 5.402505 11.506946 39 1 0 -0.386373 6.377576 13.651151 40 1 0 0.829843 10.270149 12.277756 41 1 0 1.509403 9.282302 10.112204 42 1 0 5.360753 8.120041 4.807268 43 1 0 5.603798 6.363898 4.908950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228472 0.000000 3 F 5.950592 5.303858 0.000000 4 O 2.854389 4.920585 4.232123 0.000000 5 H 3.745884 5.078781 4.343250 0.978016 0.000000 6 N 7.611263 6.969485 4.047653 4.816625 4.108397 7 N 5.598052 5.956227 4.027216 2.744897 1.927709 8 N 5.648611 6.165718 2.987351 2.949670 2.510127 9 N 2.566248 5.587170 5.272653 4.211310 5.162831 10 N 9.354083 11.583832 12.167549 11.763937 12.726616 11 C 6.850021 6.455343 4.488439 4.014748 3.157103 12 C 6.914207 6.766001 3.022613 4.249019 3.759435 13 C 4.685926 6.135613 2.785955 2.416374 2.488790 14 C 3.358817 4.913290 2.985718 1.375207 1.905504 15 C 3.723410 3.689830 2.415123 2.490184 2.933922 16 C 3.612260 2.338420 3.611568 2.802334 3.143166 17 C 4.723005 1.343215 4.000012 4.126661 4.357125 18 C 5.640478 2.402911 3.561380 5.045277 5.310722 19 C 5.841320 3.592408 2.339892 4.874625 5.120014 20 C 5.124038 4.060786 1.350449 3.804004 4.058705 21 C 2.868269 4.871796 3.226402 2.398683 3.203569 22 C 1.742228 5.013255 4.640092 2.912948 3.868755 23 C 1.714196 6.004410 7.031334 4.523099 5.440831 24 C 2.542474 6.113696 6.599128 4.952430 5.915338 25 C 3.988977 7.097618 7.631178 6.409299 7.373585 26 C 4.704854 8.064030 8.979227 7.375099 8.331322 27 C 6.080097 9.111207 10.010567 8.709552 9.670591 28 C 6.765940 9.304901 9.876299 9.180386 10.144122 29 C 6.299484 8.492265 8.674899 8.434117 9.383751 30 C 4.982983 7.359445 7.469331 7.048864 7.997744 31 C 8.196720 10.547219 11.126954 10.608472 11.571625 32 H 7.363220 6.708851 5.453299 4.593672 3.651291 33 H 7.417438 7.262123 2.767184 4.940260 4.603740 34 H 3.020717 2.591199 4.492904 2.425332 2.778136 35 H 6.284624 2.660847 4.490306 6.026047 6.335021 36 H 3.733011 5.617671 2.997750 3.325844 4.055209 37 H 2.445793 6.605365 8.070465 5.293640 6.157273 38 H 4.432119 8.173915 9.336190 7.230798 8.160585 39 H 6.776666 9.925316 11.031990 9.501245 10.452835 40 H 7.123161 8.895805 8.799681 9.049852 9.978338 41 H 4.920463 6.860553 6.531152 6.602167 7.519024 42 H 5.269989 6.508339 2.254661 3.352163 3.524780 43 H 4.697983 6.961976 3.828265 2.595741 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173342 6.618576 6.149646 0.000000 10 N 15.666125 14.235513 13.682916 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400701 12 C 1.323167 2.200120 1.340179 7.188399 14.596598 13 C 3.609618 2.432535 1.452941 4.917624 12.381937 14 C 4.478353 2.869641 2.437466 3.778631 11.382373 15 C 4.910972 3.726989 3.281246 3.577891 10.926553 16 C 5.526705 4.201873 4.193124 3.978211 11.036154 17 C 6.100654 5.144121 5.121243 4.764445 11.226531 18 C 6.362685 5.813249 5.490802 5.029007 11.068822 19 C 5.631280 5.336059 4.736710 4.990877 11.295114 20 C 4.745824 4.253237 3.528897 4.469123 11.370678 21 C 5.770394 4.327596 3.756789 2.409107 9.955504 22 C 7.078239 5.392278 5.045500 1.301669 8.877460 23 C 9.190063 7.256636 7.183273 2.307292 7.767110 24 C 9.293235 7.566118 7.257008 1.377055 6.865374 25 C 10.618423 8.979256 8.586955 2.459699 5.389593 26 C 11.799288 10.040437 9.745722 3.737191 4.831677 27 C 13.031531 11.342203 10.983331 4.876923 3.509229 28 C 13.201562 11.689188 11.194520 5.074809 2.595169 29 C 12.166218 10.800927 10.209803 4.230106 3.509801 30 C 10.840770 9.427493 8.869339 2.846610 4.832445 31 C 14.558936 13.095018 12.565341 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146885 33 H 2.151106 3.228110 2.128626 7.335953 14.520224 34 H 5.849475 4.196327 4.458592 4.074377 11.136478 35 H 7.391653 6.893289 6.574813 5.479045 10.800959 36 H 6.017839 4.873642 4.030567 2.576298 9.735616 37 H 10.051812 8.035422 8.076329 3.350236 7.729770 38 H 11.846159 9.956013 9.789017 4.091130 5.632954 39 H 13.942809 12.180178 11.882103 5.839034 3.491947 40 H 12.479170 11.273893 10.588502 4.862950 3.493082 41 H 10.062334 8.801781 8.150157 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966930 12.171466 43 H 4.155960 2.792343 2.085205 5.149544 12.512089 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612657 1.517840 0.000000 15 C 4.645638 4.114310 2.695744 1.577388 0.000000 16 C 5.022731 5.027748 3.891037 2.589657 1.476470 17 C 5.728348 5.713266 4.984773 3.826577 2.448481 18 C 6.292919 5.846766 5.306314 4.376082 2.812364 19 C 5.791594 4.944938 4.520747 3.905633 2.442101 20 C 4.865333 3.896881 3.187935 2.689687 1.467322 21 C 5.470357 4.785872 2.599132 1.467167 1.586473 22 C 6.606363 6.171987 3.887748 2.619464 2.679733 23 C 8.505351 8.404688 6.089233 4.792606 4.887779 24 C 8.791701 8.375989 6.050791 4.834704 4.713025 25 C 10.189127 9.646972 7.336459 6.189840 5.937988 26 C 11.279898 10.865247 8.500222 7.333214 7.179257 27 C 12.569535 12.058008 9.711220 8.584658 8.344790 28 C 12.872745 12.166302 9.906936 8.852477 8.463094 29 C 11.938169 11.099422 8.935713 7.939739 7.447831 30 C 10.575017 9.796143 7.606983 6.570266 6.118731 31 C 14.267806 13.502748 11.269001 10.247556 9.817092 32 H 1.080241 3.137408 4.463141 4.870755 5.412247 33 H 3.151316 1.079551 2.875800 4.062009 4.425179 34 H 5.110746 5.455517 4.160093 2.758283 2.217626 35 H 7.344683 6.893875 6.352799 5.386285 3.812876 36 H 5.942255 4.881177 2.756778 2.175344 2.211878 37 H 9.280256 9.329172 7.031024 5.733450 5.866067 38 H 11.216782 10.978731 8.584428 7.387146 7.378661 39 H 13.423798 12.994115 10.615889 9.476088 9.294653 40 H 12.359268 11.379015 9.330765 8.420096 7.826557 41 H 9.895972 8.990343 6.913065 5.949655 5.389087 42 H 4.146584 2.666704 1.086070 2.177752 2.915633 43 H 3.904368 3.175883 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741352 4.074379 3.659009 2.644538 22 C 3.098133 4.146479 4.665076 4.599596 3.857581 23 C 4.748970 5.607967 6.340012 6.639628 6.124035 24 C 4.809397 5.543633 5.970777 6.148823 5.719935 25 C 6.040919 6.588713 6.823545 7.025069 6.759295 26 C 7.158617 7.707387 8.051501 8.348657 8.088129 27 C 8.344268 8.780537 8.990141 9.289443 9.131960 28 C 8.571410 8.888118 8.870726 9.091447 9.043093 29 C 7.672979 7.947823 7.781651 7.900395 7.884188 30 C 6.366479 6.747131 6.681468 6.777190 6.654637 31 C 9.926302 10.165980 10.063029 10.287622 10.314563 32 H 5.547567 6.175068 6.865739 6.523155 5.705486 33 H 5.512933 6.113402 6.001616 4.919227 3.920753 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393311 3.715559 2.709083 37 H 5.579845 6.384202 7.203220 7.608187 7.135640 38 H 7.262638 7.902395 8.425953 8.776086 8.434431 39 H 9.230051 9.676634 9.957060 10.306621 10.140543 40 H 8.130065 8.300093 7.946968 7.990527 8.072022 41 H 5.773654 6.113695 5.893151 5.864578 5.763495 42 H 4.309150 5.251118 5.278715 4.281635 2.975031 43 H 4.676244 5.872685 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486315 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295442 7.319363 9.048543 9.453891 10.879166 33 H 5.003017 6.456218 8.792543 8.603237 9.779524 34 H 2.953478 3.063029 4.299725 4.663292 5.987353 35 H 4.923415 5.325347 6.754656 6.300155 6.963819 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840319 2.737434 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373019 43 H 3.082916 4.120040 6.095586 6.159890 7.451866 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912832 13.227969 13.598336 12.712983 11.340641 33 H 11.050883 12.175501 12.169781 11.034504 9.786396 34 H 6.960538 8.219199 8.620559 7.867094 6.541908 35 H 8.145421 8.963251 8.751258 7.671493 6.704267 36 H 6.255148 7.325408 7.327908 6.258897 4.971224 37 H 2.922554 4.252531 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613466 9.736074 9.783907 8.717537 7.449434 43 H 8.518506 9.747293 10.032388 9.151079 7.833133 31 32 33 34 35 31 C 0.000000 32 H 15.005797 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006964 5.504089 6.080888 0.000000 35 H 9.853120 7.879706 6.995933 4.191209 0.000000 36 H 8.646044 6.865140 4.864161 3.963007 5.178556 37 H 6.621967 9.745318 9.770891 5.004838 7.558328 38 H 4.582937 11.781742 11.257363 6.905168 8.589664 39 H 2.675690 14.045566 13.147779 9.024558 9.917495 40 H 2.676309 13.174792 11.220722 8.448201 7.758606 41 H 4.595884 10.705686 8.914614 6.104860 5.946217 42 H 11.092772 5.195700 2.573314 4.785296 6.272447 43 H 11.397373 4.810913 3.530608 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591474 2.279709 0.000000 39 H 8.314144 4.705902 2.453791 0.000000 40 H 6.590736 6.321170 4.956572 4.303199 0.000000 41 H 4.194839 4.776305 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824402 10.690177 8.997794 43 H 3.227706 6.971437 8.519137 10.597566 9.609826 41 42 43 41 H 0.000000 42 H 6.657784 0.000000 43 H 7.235676 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799576759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458094793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1907 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3151 488. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001387 -0.000000243 -0.000000110 2 9 -0.000000276 -0.000001666 0.000000031 3 9 -0.000001282 0.000001132 0.000000013 4 8 0.000001028 0.000000637 -0.000000056 5 1 0.000001194 0.000000794 -0.000000126 6 7 -0.000000174 0.000002116 -0.000000067 7 7 0.000001081 0.000001387 -0.000000110 8 7 0.000000184 0.000001825 0.000000015 9 7 0.000000224 -0.000000160 0.000000043 10 7 -0.000000995 -0.000001949 0.000000187 11 6 0.000000792 0.000001573 -0.000000122 12 6 -0.000000195 0.000002017 0.000000001 13 6 0.000000230 0.000001713 -0.000000006 14 6 0.000000355 0.000000877 0.000000018 15 6 -0.000000321 0.000000199 -0.000000005 16 6 0.000000037 -0.000000472 -0.000000016 17 6 -0.000000454 -0.000000989 0.000000059 18 6 -0.000001324 -0.000000863 0.000000084 19 6 -0.000001576 -0.000000052 0.000000092 20 6 -0.000000840 0.000000421 0.000000277 21 6 0.000000008 0.000000583 -0.000000007 22 6 0.000000295 0.000000103 -0.000000123 23 6 0.000001125 -0.000000719 -0.000000125 24 6 0.000000521 -0.000000627 -0.000000063 25 6 0.000000251 -0.000000892 0.000000019 26 6 0.000000637 -0.000001249 -0.000000009 27 6 0.000000375 -0.000001394 0.000000023 28 6 -0.000000422 -0.000001418 0.000000141 29 6 -0.000000932 -0.000001136 0.000000185 30 6 -0.000000581 -0.000000750 0.000000087 31 6 -0.000000702 -0.000001801 -0.000000214 32 1 0.000001048 0.000001448 -0.000000105 33 1 -0.000000765 0.000002378 0.000000044 34 1 0.000000605 -0.000000610 -0.000000076 35 1 -0.000001619 -0.000001348 0.000000198 36 1 -0.000000408 0.000000907 0.000000036 37 1 0.000001618 -0.000001047 -0.000000156 38 1 0.000001233 -0.000001287 -0.000000120 39 1 0.000000705 -0.000001775 -0.000000079 40 1 -0.000001496 -0.000001042 0.000000123 41 1 -0.000000948 -0.000000527 0.000000078 42 1 -0.000000303 0.000001872 0.000000022 43 1 0.000000677 0.000002032 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000055 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 1.96D-11 DEPred=-9.82D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-6.11517390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90538 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 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2.11020 A44 2.19299 0.00000 0.00000 -0.00000 -0.00000 2.19299 A45 2.02675 -0.00000 0.00000 0.00000 0.00000 2.02675 A46 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A47 1.92618 -0.00000 0.00000 -0.00000 -0.00000 1.92618 A48 1.94702 0.00000 0.00000 -0.00000 -0.00000 1.94702 A49 1.99236 0.00000 0.00000 0.00000 0.00000 1.99236 A50 2.19513 -0.00000 0.00000 -0.00000 -0.00000 2.19513 A51 2.09558 -0.00000 0.00000 0.00000 0.00000 2.09558 A52 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93173 A53 2.10231 0.00000 0.00000 0.00000 0.00000 2.10231 A54 2.24908 0.00000 0.00000 0.00000 0.00000 2.24908 A55 1.99708 0.00000 0.00000 0.00000 0.00000 1.99708 A56 2.07828 -0.00000 0.00000 0.00000 0.00000 2.07828 A57 2.20778 -0.00000 0.00000 -0.00000 -0.00000 2.20778 A58 2.11815 0.00000 0.00000 -0.00000 -0.00000 2.11815 A59 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A60 2.07710 -0.00000 0.00000 0.00000 0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -2.58362 D41 2.44270 0.00000 0.00000 -0.00000 -0.00000 2.44270 D42 -0.10826 0.00000 0.00000 -0.00000 -0.00000 -0.10826 D43 0.08116 -0.00000 0.00000 0.00000 0.00000 0.08116 D44 2.67814 -0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 -0.00000 0.00000 0.00000 0.00000 -2.39967 D46 0.19731 -0.00000 0.00000 0.00000 0.00000 0.19731 D47 -2.87510 -0.00000 0.00000 -0.00000 -0.00000 -2.87510 D48 0.28284 -0.00000 0.00000 -0.00000 -0.00000 0.28283 D49 -0.25399 -0.00000 0.00000 -0.00000 -0.00000 -0.25399 D50 2.90395 -0.00000 0.00000 -0.00000 -0.00000 2.90395 D51 2.30981 -0.00000 0.00000 -0.00000 -0.00000 2.30981 D52 -0.81544 -0.00000 0.00000 -0.00000 -0.00000 -0.81544 D53 0.02046 0.00000 0.00000 0.00001 0.00001 0.02047 D54 3.06499 0.00000 0.00000 0.00000 0.00000 3.06500 D55 -2.55091 0.00000 0.00000 0.00001 0.00001 -2.55091 D56 0.49362 -0.00000 0.00000 0.00000 0.00000 0.49362 D57 1.17486 0.00000 0.00000 0.00001 0.00001 1.17486 D58 -2.06380 -0.00000 0.00000 0.00000 0.00000 -2.06379 D59 -0.23622 0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 0.00000 0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 -0.00000 0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 -0.00000 0.00000 -0.00001 -0.00001 2.79425 D74 -0.24736 0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05143 -0.00000 0.00000 -0.00000 -0.00000 -0.05144 D76 3.07330 -0.00000 0.00000 -0.00001 -0.00001 3.07329 D77 1.28510 -0.00000 0.00000 -0.00000 -0.00000 1.28509 D78 -1.87336 -0.00000 0.00000 -0.00001 -0.00001 -1.87336 D79 -2.66926 -0.00000 0.00000 -0.00000 -0.00000 -2.66927 D80 0.45547 -0.00000 0.00000 -0.00001 -0.00001 0.45546 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 0.00000 0.00000 -2.95250 D86 0.18969 0.00000 0.00000 0.00000 0.00000 0.18970 D87 0.19964 0.00000 0.00000 0.00000 0.00000 0.19965 D88 -2.94135 0.00000 0.00000 0.00001 0.00001 -2.94134 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.173208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727206 5.241093 7.313611 2 9 0 -1.081359 8.017144 3.886893 3 9 0 3.942448 9.708332 4.066146 4 8 0 3.113867 5.632733 4.849608 5 1 0 3.282132 5.418397 3.910319 6 7 0 5.206241 7.486940 0.927400 7 7 0 4.349431 6.049160 2.434149 8 7 0 4.957290 7.084202 3.061990 9 7 0 2.067189 7.504672 8.473891 10 7 0 -0.540584 9.411103 15.373822 11 6 0 4.522833 6.339673 1.157286 12 6 0 5.457077 7.928640 2.149183 13 6 0 4.960865 7.154025 4.513247 14 6 0 3.562652 6.916482 5.053997 15 6 0 2.450274 8.030527 4.955646 16 6 0 1.092424 7.559619 4.617335 17 6 0 0.153113 8.435557 4.211293 18 6 0 0.395682 9.854136 4.353573 19 6 0 1.685393 10.264656 4.333168 20 6 0 2.693469 9.394608 4.472767 21 6 0 3.119544 7.537868 6.307040 22 6 0 2.338261 6.871698 7.369262 23 6 0 1.066919 5.465433 8.879548 24 6 0 1.346008 6.720202 9.346121 25 6 0 0.942470 7.281829 10.650004 26 6 0 0.409308 6.470507 11.659567 27 6 0 0.024140 7.012981 12.874865 28 6 0 0.174530 8.386488 13.099249 29 6 0 0.712709 9.206914 12.101778 30 6 0 1.092268 8.653150 10.889201 31 6 0 -0.220865 8.953114 14.357198 32 1 0 4.143363 5.700698 0.373300 33 1 0 5.982877 8.833430 2.414362 34 1 0 0.856109 6.508076 4.713480 35 1 0 -0.443183 10.491879 4.627521 36 1 0 3.765445 8.310122 6.711937 37 1 0 0.508854 4.673443 9.356965 38 1 0 0.301174 5.402503 11.506945 39 1 0 -0.386373 6.377572 13.651149 40 1 0 0.829840 10.270147 12.277759 41 1 0 1.509406 9.282303 10.112208 42 1 0 5.360752 8.120043 4.807265 43 1 0 5.603797 6.363900 4.908952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228469 0.000000 3 F 5.950592 5.303856 0.000000 4 O 2.854386 4.920585 4.232123 0.000000 5 H 3.745881 5.078788 4.343253 0.978016 0.000000 6 N 7.611255 6.969479 4.047652 4.816621 4.108391 7 N 5.598052 5.956249 4.027231 2.744899 1.927711 8 N 5.648608 6.165722 2.987356 2.949669 2.510125 9 N 2.566248 5.587176 5.272659 4.211308 5.162830 10 N 9.354082 11.583828 12.167557 11.763935 12.726615 11 C 6.850018 6.455357 4.488449 4.014747 3.157100 12 C 6.914200 6.765990 3.022607 4.249014 3.759430 13 C 4.685925 6.135614 2.785957 2.416375 2.488789 14 C 3.358816 4.913290 2.985720 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933925 16 C 3.612259 2.338420 3.611566 2.802333 3.143171 17 C 4.723002 1.343215 4.000010 4.126662 4.357132 18 C 5.640474 2.402911 3.561379 5.045277 5.310729 19 C 5.841317 3.592408 2.339891 4.874625 5.120020 20 C 5.124036 4.060786 1.350449 3.804005 4.058710 21 C 2.868269 4.871796 3.226405 2.398683 3.203570 22 C 1.742228 5.013256 4.640095 2.912946 3.868754 23 C 1.714196 6.004409 7.031337 4.523096 5.440828 24 C 2.542474 6.113700 6.599133 4.952428 5.915337 25 C 3.988977 7.097622 7.631184 6.409296 7.373584 26 C 4.704853 8.064033 8.979233 7.375096 8.331319 27 C 6.080096 9.111207 10.010573 8.709549 9.670589 28 C 6.765939 9.304901 9.876306 9.180384 10.144121 29 C 6.299483 8.492265 8.674908 8.434116 9.383752 30 C 4.982983 7.359447 7.469338 7.048863 7.997744 31 C 8.196719 10.547216 11.126962 10.608470 11.571624 32 H 7.363217 6.708873 5.453312 4.593671 3.651290 33 H 7.417430 7.262101 2.767164 4.940253 4.603734 34 H 3.020718 2.591199 4.492902 2.425331 2.778138 35 H 6.284618 2.660848 4.490306 6.026046 6.335027 36 H 3.733011 5.617670 2.997754 3.325844 4.055210 37 H 2.445793 6.605361 8.070467 5.293637 6.157270 38 H 4.432118 8.173918 9.336195 7.230794 8.160581 39 H 6.776665 9.925315 11.031996 9.501242 10.452832 40 H 7.123161 8.895804 8.799690 9.049852 9.978339 41 H 4.920463 6.860556 6.531160 6.602167 7.519025 42 H 5.269989 6.508338 2.254663 3.352163 3.524779 43 H 4.697983 6.961978 3.828267 2.595743 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173341 6.618582 6.149647 0.000000 10 N 15.666126 14.235520 13.682920 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805134 15.400706 12 C 1.323167 2.200120 1.340179 7.188395 14.596599 13 C 3.609618 2.432535 1.452941 4.917623 12.381939 14 C 4.478350 2.869647 2.437466 3.778630 11.382374 15 C 4.910968 3.727004 3.281249 3.577894 10.926555 16 C 5.526698 4.201890 4.193126 3.978217 11.036154 17 C 6.100650 5.144144 5.121247 4.764449 11.226529 18 C 6.362685 5.813274 5.490809 5.029009 11.068818 19 C 5.631282 5.336082 4.736717 4.990879 11.295112 20 C 4.745825 4.253257 3.528903 4.469125 11.370680 21 C 5.770392 4.327604 3.756790 2.409107 9.955505 22 C 7.078236 5.392282 5.045499 1.301669 8.877461 23 C 9.190057 7.256638 7.183271 2.307292 7.767108 24 C 9.293231 7.566122 7.257007 1.377055 6.865374 25 C 10.618420 8.979261 8.586955 2.459699 5.389592 26 C 11.799284 10.040440 9.745721 3.737191 4.831676 27 C 13.031528 11.342206 10.983331 4.876923 3.509229 28 C 13.201562 11.689194 11.194522 5.074810 2.595169 29 C 12.166219 10.800936 10.209807 4.230108 3.509801 30 C 10.840770 9.427501 8.869342 2.846611 4.832445 31 C 14.558937 13.095024 12.565343 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554788 16.146892 33 H 2.151106 3.228110 2.128626 7.335946 14.520222 34 H 5.849464 4.196338 4.458590 4.074385 11.136480 35 H 7.391654 6.893314 6.574820 5.479046 10.800951 36 H 6.017840 4.873649 4.030569 2.576297 9.735619 37 H 10.051805 8.035422 8.076327 3.350236 7.729768 38 H 11.846153 9.956012 9.789014 4.091129 5.632953 39 H 13.942806 12.180180 11.882102 5.839034 3.491947 40 H 12.479174 11.273903 10.588507 4.862951 3.493082 41 H 10.062336 8.801791 8.150161 2.480962 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171472 43 H 4.155963 2.792337 2.085204 5.149538 12.512088 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612653 1.517840 0.000000 15 C 4.645646 4.114302 2.695744 1.577388 0.000000 16 C 5.022739 5.027738 3.891037 2.589657 1.476471 17 C 5.728363 5.713256 4.984775 3.826577 2.448481 18 C 6.292938 5.846759 5.306316 4.376083 2.812364 19 C 5.791613 4.944933 4.520749 3.905633 2.442101 20 C 4.865348 3.896875 3.187936 2.689687 1.467322 21 C 5.470361 4.785868 2.599132 1.467167 1.586473 22 C 6.606364 6.171982 3.887747 2.619463 2.679733 23 C 8.505349 8.404683 6.089231 4.792605 4.887779 24 C 8.791702 8.375985 6.050790 4.834703 4.713027 25 C 10.189129 9.646968 7.336458 6.189840 5.937991 26 C 11.279898 10.865244 8.500220 7.333213 7.179259 27 C 12.569536 12.058005 9.711220 8.584657 8.344792 28 C 12.872749 12.166301 9.906937 8.852478 8.463096 29 C 11.938175 11.099422 8.935714 7.939740 7.447834 30 C 10.575023 9.796141 7.606984 6.570267 6.118734 31 C 14.267811 13.502748 11.269003 10.247556 9.817094 32 H 1.080241 3.137408 4.463141 4.870758 5.412259 33 H 3.151315 1.079551 2.875801 4.062001 4.425162 34 H 5.110748 5.455505 4.160092 2.758282 2.217626 35 H 7.344703 6.893869 6.352800 5.386284 3.812875 36 H 5.942260 4.881175 2.756778 2.175344 2.211878 37 H 9.280252 9.329166 7.031023 5.733449 5.866066 38 H 11.216779 10.978726 8.584425 7.387144 7.378662 39 H 13.423798 12.994112 10.615888 9.476088 9.294654 40 H 12.359277 11.379017 9.330767 8.420098 7.826560 41 H 9.895980 8.990343 6.913067 5.949657 5.389091 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904365 3.175888 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074377 3.659007 2.644538 22 C 3.098135 4.146479 4.665075 4.599595 3.857581 23 C 4.748970 5.607966 6.340009 6.639626 6.124035 24 C 4.809401 5.543635 5.970777 6.148824 5.719936 25 C 6.040923 6.588715 6.823546 7.025070 6.759296 26 C 7.158620 7.707389 8.051501 8.348658 8.088130 27 C 8.344270 8.780537 8.990140 9.289443 9.131961 28 C 8.571412 8.888118 8.870724 9.091447 9.043094 29 C 7.672982 7.947823 7.781650 7.900395 7.884190 30 C 6.366483 6.747133 6.681469 6.777191 6.654640 31 C 9.926303 10.165978 10.063025 10.287621 10.314564 32 H 5.547580 6.175090 6.865765 6.523180 5.705506 33 H 5.512914 6.113380 6.001594 4.919206 3.920734 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395213 4.393309 3.715557 2.709082 37 H 5.579843 6.384199 7.203215 7.608183 7.135638 38 H 7.262641 7.902397 8.425953 8.776086 8.434432 39 H 9.230052 9.676633 9.957059 10.306620 10.140544 40 H 8.130068 8.300093 7.946966 7.990527 8.072024 41 H 5.773659 6.113698 5.893152 5.864579 5.763498 42 H 4.309150 5.251117 5.278715 4.281635 2.975030 43 H 4.676245 5.872687 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475934 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521990 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295448 7.319366 9.048542 9.453893 10.879170 33 H 5.003009 6.456210 8.792535 8.603230 9.779518 34 H 2.953479 3.063033 4.299728 4.663299 5.987359 35 H 4.923412 5.325344 6.754650 6.300153 6.963818 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737433 2.738096 2.162747 39 H 8.220321 6.865122 5.070723 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758853 4.154233 6.485943 6.219240 7.373020 43 H 3.082915 4.120038 6.095584 6.159885 7.451862 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912833 13.227971 13.598341 12.712991 11.340649 33 H 11.050877 12.175496 12.169777 11.034500 9.786391 34 H 6.960543 8.219203 8.620563 7.867099 6.541914 35 H 8.145419 8.963247 8.751253 7.671489 6.704265 36 H 6.255148 7.325409 7.327910 6.258900 4.971225 37 H 2.922554 4.252529 5.282345 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736077 9.783910 8.717541 7.449437 43 H 8.518502 9.747289 10.032386 9.151078 7.833131 31 32 33 34 35 31 C 0.000000 32 H 15.005802 0.000000 33 H 13.458532 4.166984 0.000000 34 H 10.006967 5.504095 6.080869 0.000000 35 H 9.853113 7.879734 6.995911 4.191210 0.000000 36 H 8.646047 6.865146 4.864155 3.963009 5.178553 37 H 6.621964 9.745314 9.770883 5.004839 7.558321 38 H 4.582936 11.781740 11.257357 6.905173 8.589662 39 H 2.675690 14.045567 13.147774 9.024562 9.917490 40 H 2.676309 13.174803 11.220719 8.448206 7.758601 41 H 4.595884 10.705697 8.914609 6.104866 5.946214 42 H 11.092776 5.195701 2.573314 4.785295 6.272446 43 H 11.397371 4.810909 3.530617 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279709 0.000000 39 H 8.314145 4.705901 2.453791 0.000000 40 H 6.590739 6.321168 4.956572 4.303199 0.000000 41 H 4.194841 4.776304 4.296273 4.955355 2.475330 42 H 2.491769 7.491311 8.824402 10.690180 8.997799 43 H 3.227704 6.971435 8.519132 10.597563 9.609825 41 42 43 41 H 0.000000 42 H 6.657787 0.000000 43 H 7.235674 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797324149 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455842267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2424 2269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2496 1744. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001241 -0.000000284 -0.000000132 2 9 -0.000000230 -0.000001657 0.000000038 3 9 -0.000001105 0.000001167 0.000000205 4 8 0.000001150 0.000000665 -0.000000166 5 1 0.000001226 0.000000779 -0.000000095 6 7 0.000000278 0.000001893 0.000000027 7 7 0.000000571 0.000001539 -0.000000065 8 7 0.000000329 0.000001703 -0.000000102 9 7 -0.000000138 -0.000000106 -0.000000059 10 7 -0.000000954 -0.000001966 0.000000024 11 6 0.000000532 0.000001680 -0.000000013 12 6 -0.000000205 0.000002170 0.000000016 13 6 0.000000241 0.000001659 -0.000000060 14 6 0.000000392 0.000000858 -0.000000114 15 6 -0.000000206 0.000000328 0.000000064 16 6 -0.000000017 -0.000000490 0.000000025 17 6 -0.000000517 -0.000000986 0.000000045 18 6 -0.000001233 -0.000000838 0.000000176 19 6 -0.000001437 -0.000000248 0.000000201 20 6 -0.000001219 0.000000435 -0.000000141 21 6 0.000000053 0.000000549 -0.000000011 22 6 0.000000525 0.000000035 0.000000056 23 6 0.000001280 -0.000000714 -0.000000080 24 6 0.000000462 -0.000000537 -0.000000021 25 6 0.000000112 -0.000000863 -0.000000046 26 6 0.000000652 -0.000001207 -0.000000097 27 6 0.000000328 -0.000001632 -0.000000069 28 6 -0.000000415 -0.000001456 -0.000000043 29 6 -0.000000838 -0.000001029 -0.000000014 30 6 -0.000000581 -0.000000866 0.000000029 31 6 -0.000000783 -0.000001631 0.000000396 32 1 0.000001002 0.000001454 -0.000000111 33 1 -0.000000662 0.000002372 0.000000053 34 1 0.000000584 -0.000000630 -0.000000022 35 1 -0.000001653 -0.000001333 0.000000124 36 1 -0.000000398 0.000000905 0.000000026 37 1 0.000001671 -0.000001063 -0.000000132 38 1 0.000001260 -0.000001279 -0.000000089 39 1 0.000000716 -0.000001785 -0.000000019 40 1 -0.000001461 -0.000001007 0.000000169 41 1 -0.000000924 -0.000000539 0.000000102 42 1 -0.000000310 0.000001927 0.000000005 43 1 0.000000682 0.000002030 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000068 Search for a local minimum. Step number 240 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -3.41D-11 DEPred=-1.17D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-9.35462940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 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0.00000 2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 -0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.747601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727209 5.241087 7.313615 2 9 0 -1.081358 8.017134 3.886892 3 9 0 3.942449 9.708329 4.066153 4 8 0 3.113870 5.632729 4.849608 5 1 0 3.282129 5.418398 3.910317 6 7 0 5.206253 7.486949 0.927403 7 7 0 4.349412 6.049180 2.434145 8 7 0 4.957288 7.084207 3.061990 9 7 0 2.067181 7.504671 8.473888 10 7 0 -0.540569 9.411109 15.373824 11 6 0 4.522822 6.339694 1.157283 12 6 0 5.457094 7.928640 2.149189 13 6 0 4.960865 7.154023 4.513248 14 6 0 3.562653 6.916478 5.053998 15 6 0 2.450274 8.030522 4.955648 16 6 0 1.092425 7.559613 4.617337 17 6 0 0.153113 8.435549 4.211291 18 6 0 0.395681 9.854128 4.353568 19 6 0 1.685392 10.264650 4.333164 20 6 0 2.693468 9.394603 4.472766 21 6 0 3.119544 7.537864 6.307041 22 6 0 2.338259 6.871694 7.369262 23 6 0 1.066919 5.465429 8.879550 24 6 0 1.346001 6.720202 9.346119 25 6 0 0.942463 7.281831 10.650001 26 6 0 0.409304 6.470509 11.659566 27 6 0 0.024139 7.012985 12.874865 28 6 0 0.174532 8.386492 13.099249 29 6 0 0.712708 9.206916 12.101775 30 6 0 1.092262 8.653151 10.889197 31 6 0 -0.220856 8.953119 14.357200 32 1 0 4.143342 5.700729 0.373294 33 1 0 5.982910 8.833419 2.414372 34 1 0 0.856110 6.508070 4.713486 35 1 0 -0.443185 10.491872 4.627512 36 1 0 3.765445 8.310118 6.711938 37 1 0 0.508858 4.673438 9.356969 38 1 0 0.301169 5.402505 11.506946 39 1 0 -0.386370 6.377576 13.651152 40 1 0 0.829842 10.270150 12.277755 41 1 0 1.509399 9.282303 10.112202 42 1 0 5.360753 8.120041 4.807269 43 1 0 5.603798 6.363897 4.908949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228472 0.000000 3 F 5.950592 5.303858 0.000000 4 O 2.854390 4.920584 4.232122 0.000000 5 H 3.745884 5.078780 4.343249 0.978016 0.000000 6 N 7.611264 6.969486 4.047652 4.816626 4.108398 7 N 5.598052 5.956222 4.027213 2.744896 1.927709 8 N 5.648611 6.165717 2.987349 2.949671 2.510127 9 N 2.566248 5.587169 5.272652 4.211311 5.162831 10 N 9.354084 11.583835 12.167548 11.763937 12.726616 11 C 6.850022 6.455339 4.488436 4.014748 3.157103 12 C 6.914208 6.766003 3.022614 4.249020 3.759436 13 C 4.685926 6.135613 2.785955 2.416374 2.488790 14 C 3.358817 4.913290 2.985718 1.375207 1.905504 15 C 3.723410 3.689830 2.415123 2.490184 2.933921 16 C 3.612260 2.338420 3.611568 2.802334 3.143165 17 C 4.723005 1.343215 4.000012 4.126661 4.357124 18 C 5.640478 2.402911 3.561380 5.045277 5.310721 19 C 5.841320 3.592408 2.339892 4.874624 5.120013 20 C 5.124038 4.060786 1.350449 3.804004 4.058704 21 C 2.868269 4.871796 3.226402 2.398683 3.203569 22 C 1.742228 5.013254 4.640092 2.912948 3.868755 23 C 1.714196 6.004409 7.031334 4.523100 5.440831 24 C 2.542474 6.113695 6.599127 4.952431 5.915339 25 C 3.988977 7.097617 7.631177 6.409299 7.373586 26 C 4.704854 8.064030 8.979227 7.375099 8.331322 27 C 6.080097 9.111208 10.010566 8.709552 9.670591 28 C 6.765940 9.304902 9.876298 9.180387 10.144122 29 C 6.299484 8.492265 8.674898 8.434117 9.383751 30 C 4.982983 7.359444 7.469330 7.048864 7.997744 31 C 8.196721 10.547221 11.126953 10.608473 11.571626 32 H 7.363221 6.708845 5.453295 4.593672 3.651292 33 H 7.417440 7.262129 2.767187 4.940261 4.603742 34 H 3.020717 2.591199 4.492904 2.425332 2.778136 35 H 6.284624 2.660847 4.490306 6.026047 6.335020 36 H 3.733011 5.617671 2.997750 3.325844 4.055209 37 H 2.445793 6.605364 8.070465 5.293641 6.157274 38 H 4.432119 8.173916 9.336190 7.230799 8.160586 39 H 6.776666 9.925318 11.031989 9.501245 10.452836 40 H 7.123161 8.895805 8.799680 9.049852 9.978338 41 H 4.920463 6.860551 6.531151 6.602168 7.519023 42 H 5.269989 6.508339 2.254661 3.352163 3.524780 43 H 4.697984 6.961975 3.828265 2.595740 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618575 6.149646 0.000000 10 N 15.666124 14.235511 13.682915 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805130 15.400700 12 C 1.323167 2.200120 1.340179 7.188399 14.596598 13 C 3.609618 2.432535 1.452941 4.917625 12.381936 14 C 4.478354 2.869639 2.437465 3.778631 11.382373 15 C 4.910972 3.726985 3.281245 3.577890 10.926553 16 C 5.526706 4.201869 4.193123 3.978210 11.036155 17 C 6.100655 5.144116 5.121242 4.764443 11.226533 18 C 6.362684 5.813244 5.490801 5.029005 11.068824 19 C 5.631279 5.336053 4.736708 4.990876 11.295115 20 C 4.745823 4.253232 3.528895 4.469122 11.370679 21 C 5.770394 4.327595 3.756788 2.409107 9.955503 22 C 7.078240 5.392277 5.045500 1.301669 8.877460 23 C 9.190064 7.256636 7.183273 2.307292 7.767110 24 C 9.293236 7.566117 7.257008 1.377055 6.865374 25 C 10.618423 8.979255 8.586955 2.459699 5.389593 26 C 11.799288 10.040437 9.745722 3.737191 4.831677 27 C 13.031531 11.342202 10.983330 4.876923 3.509229 28 C 13.201562 11.689187 11.194519 5.074809 2.595169 29 C 12.166217 10.800925 10.209802 4.230106 3.509801 30 C 10.840770 9.427491 8.869339 2.846610 4.832445 31 C 14.558936 13.095016 12.565340 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554781 16.146884 33 H 2.151106 3.228110 2.128626 7.335955 14.520224 34 H 5.849477 4.196324 4.458592 4.074376 11.136479 35 H 7.391652 6.893283 6.574812 5.479043 10.800961 36 H 6.017839 4.873641 4.030567 2.576298 9.735615 37 H 10.051813 8.035423 8.076330 3.350236 7.729771 38 H 11.846160 9.956012 9.789017 4.091130 5.632954 39 H 13.942809 12.180177 11.882102 5.839034 3.491948 40 H 12.479169 11.273891 10.588501 4.862950 3.493082 41 H 10.062334 8.801779 8.150156 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966929 12.171464 43 H 4.155960 2.792345 2.085205 5.149545 12.512088 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054503 3.612658 1.517839 0.000000 15 C 4.645635 4.114311 2.695744 1.577388 0.000000 16 C 5.022728 5.027750 3.891037 2.589657 1.476470 17 C 5.728344 5.713268 4.984773 3.826577 2.448481 18 C 6.292915 5.846768 5.306314 4.376082 2.812364 19 C 5.791589 4.944939 4.520747 3.905633 2.442101 20 C 4.865329 3.896882 3.187935 2.689687 1.467322 21 C 5.470356 4.785873 2.599132 1.467167 1.586473 22 C 6.606362 6.171988 3.887748 2.619464 2.679733 23 C 8.505352 8.404689 6.089233 4.792606 4.887779 24 C 8.791701 8.375990 6.050792 4.834704 4.713024 25 C 10.189126 9.646972 7.336459 6.189841 5.937988 26 C 11.279898 10.865248 8.500221 7.333214 7.179257 27 C 12.569534 12.058008 9.711220 8.584658 8.344790 28 C 12.872744 12.166302 9.906935 8.852477 8.463094 29 C 11.938167 11.099422 8.935712 7.939739 7.447830 30 C 10.575016 9.796143 7.606983 6.570266 6.118731 31 C 14.267805 13.502748 11.269000 10.247556 9.817092 32 H 1.080241 3.137408 4.463141 4.870754 5.412244 33 H 3.151316 1.079551 2.875800 4.062011 4.425182 34 H 5.110744 5.455520 4.160093 2.758282 2.217626 35 H 7.344678 6.893876 6.352798 5.386285 3.812875 36 H 5.942254 4.881177 2.756778 2.175344 2.211878 37 H 9.280257 9.329173 7.031024 5.733450 5.866067 38 H 11.216782 10.978732 8.584428 7.387146 7.378661 39 H 13.423798 12.994115 10.615888 9.476088 9.294653 40 H 12.359266 11.379015 9.330764 8.420096 7.826556 41 H 9.895970 8.990344 6.913066 5.949655 5.389087 42 H 4.146584 2.666704 1.086070 2.177752 2.915633 43 H 3.904368 3.175882 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741352 4.074379 3.659009 2.644538 22 C 3.098133 4.146479 4.665076 4.599596 3.857581 23 C 4.748970 5.607967 6.340012 6.639628 6.124035 24 C 4.809396 5.543632 5.970776 6.148823 5.719935 25 C 6.040918 6.588712 6.823544 7.025069 6.759294 26 C 7.158617 7.707387 8.051501 8.348657 8.088129 27 C 8.344268 8.780537 8.990141 9.289443 9.131960 28 C 8.571411 8.888118 8.870726 9.091448 9.043093 29 C 7.672979 7.947823 7.781651 7.900395 7.884188 30 C 6.366478 6.747130 6.681467 6.777189 6.654637 31 C 9.926303 10.165982 10.063030 10.287623 10.314563 32 H 5.547563 6.175062 6.865732 6.523149 5.705481 33 H 5.512937 6.113407 6.001620 4.919232 3.920757 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393311 3.715560 2.709084 37 H 5.579845 6.384202 7.203220 7.608187 7.135640 38 H 7.262638 7.902396 8.425954 8.776086 8.434431 39 H 9.230052 9.676635 9.957062 10.306621 10.140543 40 H 8.130065 8.300093 7.946968 7.990527 8.072021 41 H 5.773653 6.113693 5.893150 5.864577 5.763494 42 H 4.309151 5.251118 5.278716 4.281635 2.975031 43 H 4.676244 5.872685 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486315 1.400062 31 C 8.829852 7.727397 6.620196 5.705426 4.229638 32 H 6.295441 7.319362 9.048543 9.453890 10.879165 33 H 5.003018 6.456220 8.792545 8.603239 9.779525 34 H 2.953477 3.063028 4.299725 4.663291 5.987352 35 H 4.923415 5.325346 6.754655 6.300154 6.963818 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840318 2.737434 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679168 2.147681 42 H 2.758851 4.154232 6.485942 6.219239 7.373018 43 H 3.082917 4.120041 6.095587 6.159891 7.451867 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720391 32 H 11.912831 13.227968 13.598335 12.712981 11.340639 33 H 11.050884 12.175502 12.169781 11.034505 9.786398 34 H 6.960537 8.219199 8.620559 7.867093 6.541907 35 H 8.145421 8.963252 8.751258 7.671493 6.704266 36 H 6.255147 7.325407 7.327907 6.258897 4.971224 37 H 2.922555 4.252531 5.282348 5.303578 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736073 9.783905 8.717536 7.449434 43 H 8.518507 9.747293 10.032389 9.151080 7.833135 31 32 33 34 35 31 C 0.000000 32 H 15.005795 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006964 5.504086 6.080892 0.000000 35 H 9.853122 7.879699 6.995938 4.191209 0.000000 36 H 8.646044 6.865139 4.864162 3.963007 5.178557 37 H 6.621967 9.745318 9.770892 5.004837 7.558328 38 H 4.582937 11.781742 11.257364 6.905168 8.589664 39 H 2.675690 14.045566 13.147779 9.024559 9.917496 40 H 2.676309 13.174789 11.220723 8.448201 7.758606 41 H 4.595884 10.705683 8.914616 6.104858 5.946214 42 H 11.092770 5.195700 2.573314 4.785296 6.272447 43 H 11.397372 4.810914 3.530607 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591473 2.279709 0.000000 39 H 8.314143 4.705903 2.453791 0.000000 40 H 6.590736 6.321170 4.956572 4.303199 0.000000 41 H 4.194840 4.776305 4.296273 4.955355 2.475330 42 H 2.491766 7.491310 8.824401 10.690176 8.997793 43 H 3.227706 6.971437 8.519138 10.597566 9.609826 41 42 43 41 H 0.000000 42 H 6.657784 0.000000 43 H 7.235678 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8800476071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8458994067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000007 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2859 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1767 1274. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001420 -0.000000246 -0.000000102 2 9 -0.000000286 -0.000001668 0.000000032 3 9 -0.000001321 0.000001112 -0.000000014 4 8 0.000001018 0.000000604 -0.000000020 5 1 0.000001164 0.000000780 -0.000000159 6 7 -0.000000269 0.000002147 -0.000000068 7 7 0.000001147 0.000001381 -0.000000119 8 7 0.000000194 0.000001845 0.000000039 9 7 0.000000272 -0.000000164 0.000000060 10 7 -0.000001031 -0.000001936 0.000000197 11 6 0.000000853 0.000001547 -0.000000168 12 6 -0.000000200 0.000001991 -0.000000005 13 6 0.000000221 0.000001733 -0.000000001 14 6 0.000000348 0.000000895 0.000000060 15 6 -0.000000323 0.000000199 -0.000000047 16 6 0.000000039 -0.000000471 -0.000000018 17 6 -0.000000446 -0.000000969 0.000000070 18 6 -0.000001337 -0.000000898 0.000000063 19 6 -0.000001603 0.000000018 0.000000066 20 6 -0.000000768 0.000000402 0.000000382 21 6 -0.000000006 0.000000587 -0.000000008 22 6 0.000000258 0.000000113 -0.000000152 23 6 0.000001099 -0.000000718 -0.000000132 24 6 0.000000547 -0.000000645 -0.000000066 25 6 0.000000280 -0.000000895 0.000000032 26 6 0.000000647 -0.000001258 0.000000006 27 6 0.000000369 -0.000001358 0.000000034 28 6 -0.000000432 -0.000001409 0.000000162 29 6 -0.000000934 -0.000001151 0.000000218 30 6 -0.000000578 -0.000000736 0.000000095 31 6 -0.000000659 -0.000001837 -0.000000287 32 1 0.000001064 0.000001442 -0.000000100 33 1 -0.000000777 0.000002373 0.000000043 34 1 0.000000608 -0.000000601 -0.000000085 35 1 -0.000001614 -0.000001349 0.000000202 36 1 -0.000000416 0.000000914 0.000000036 37 1 0.000001609 -0.000001044 -0.000000159 38 1 0.000001224 -0.000001287 -0.000000128 39 1 0.000000692 -0.000001772 -0.000000093 40 1 -0.000001501 -0.000001048 0.000000116 41 1 -0.000000945 -0.000000526 0.000000078 42 1 -0.000000302 0.000001870 0.000000025 43 1 0.000000677 0.000002033 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000080 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= 2.27D-11 DEPred=-1.75D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.25500422D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 0.00000 0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79012 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 0.00000 -0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A16 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A17 1.90539 -0.00000 0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 -0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 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2.10259 A63 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 A64 2.08854 0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08834 0.00000 0.00000 0.00000 0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 0.00000 0.00000 0.00000 0.00000 2.09543 A76 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A77 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 0.00649 0.00000 0.00000 0.00000 0.00000 0.00650 D2 3.13209 0.00000 0.00000 0.00000 0.00000 3.13209 D3 -0.00751 -0.00000 0.00000 -0.00000 -0.00000 -0.00751 D4 3.12303 -0.00000 0.00000 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-0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.250142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727207 5.241093 7.313611 2 9 0 -1.081359 8.017146 3.886895 3 9 0 3.942448 9.708333 4.066146 4 8 0 3.113867 5.632733 4.849608 5 1 0 3.282131 5.418397 3.910319 6 7 0 5.206239 7.486939 0.927399 7 7 0 4.349433 6.049158 2.434149 8 7 0 4.957290 7.084201 3.061989 9 7 0 2.067191 7.504672 8.473892 10 7 0 -0.540589 9.411103 15.373820 11 6 0 4.522834 6.339670 1.157286 12 6 0 5.457075 7.928639 2.149182 13 6 0 4.960865 7.154025 4.513247 14 6 0 3.562652 6.916482 5.053997 15 6 0 2.450275 8.030528 4.955646 16 6 0 1.092424 7.559620 4.617336 17 6 0 0.153113 8.435559 4.211294 18 6 0 0.395682 9.854137 4.353575 19 6 0 1.685394 10.264658 4.333169 20 6 0 2.693469 9.394609 4.472768 21 6 0 3.119544 7.537869 6.307039 22 6 0 2.338262 6.871698 7.369262 23 6 0 1.066920 5.465433 8.879548 24 6 0 1.346010 6.720202 9.346121 25 6 0 0.942472 7.281829 10.650005 26 6 0 0.409309 6.470506 11.659567 27 6 0 0.024139 7.012981 12.874864 28 6 0 0.174529 8.386488 13.099249 29 6 0 0.712709 9.206913 12.101779 30 6 0 1.092269 8.653149 10.889202 31 6 0 -0.220869 8.953114 14.357197 32 1 0 4.143365 5.700694 0.373300 33 1 0 5.982873 8.833431 2.414360 34 1 0 0.856109 6.508077 4.713480 35 1 0 -0.443182 10.491881 4.627523 36 1 0 3.765446 8.310122 6.711937 37 1 0 0.508855 4.673443 9.356965 38 1 0 0.301175 5.402503 11.506945 39 1 0 -0.386375 6.377572 13.651148 40 1 0 0.829840 10.270147 12.277759 41 1 0 1.509408 9.282302 10.112209 42 1 0 5.360752 8.120044 4.807263 43 1 0 5.603797 6.363901 4.908952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228470 0.000000 3 F 5.950593 5.303855 0.000000 4 O 2.854385 4.920585 4.232124 0.000000 5 H 3.745880 5.078788 4.343253 0.978016 0.000000 6 N 7.611254 6.969478 4.047653 4.816620 4.108391 7 N 5.598052 5.956253 4.027233 2.744900 1.927712 8 N 5.648608 6.165722 2.987357 2.949669 2.510125 9 N 2.566248 5.587177 5.272659 4.211308 5.162830 10 N 9.354082 11.583825 12.167558 11.763934 12.726615 11 C 6.850017 6.455360 4.488452 4.014747 3.157100 12 C 6.914199 6.765989 3.022607 4.249013 3.759429 13 C 4.685925 6.135614 2.785958 2.416375 2.488789 14 C 3.358815 4.913291 2.985720 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490184 2.933926 16 C 3.612259 2.338420 3.611566 2.802333 3.143171 17 C 4.723003 1.343215 4.000010 4.126662 4.357133 18 C 5.640474 2.402911 3.561379 5.045278 5.310730 19 C 5.841317 3.592408 2.339891 4.874625 5.120021 20 C 5.124036 4.060786 1.350449 3.804005 4.058711 21 C 2.868269 4.871796 3.226405 2.398683 3.203570 22 C 1.742228 5.013256 4.640095 2.912945 3.868754 23 C 1.714196 6.004409 7.031337 4.523096 5.440827 24 C 2.542474 6.113701 6.599133 4.952427 5.915336 25 C 3.988977 7.097622 7.631184 6.409296 7.373584 26 C 4.704853 8.064032 8.979233 7.375095 8.331319 27 C 6.080096 9.111206 10.010574 8.709549 9.670588 28 C 6.765939 9.304899 9.876307 9.180384 10.144120 29 C 6.299483 8.492264 8.674908 8.434115 9.383751 30 C 4.982983 7.359447 7.469339 7.048862 7.997744 31 C 8.196719 10.547213 11.126963 10.608470 11.571624 32 H 7.363217 6.708878 5.453315 4.593671 3.651290 33 H 7.417428 7.262097 2.767162 4.940253 4.603733 34 H 3.020718 2.591199 4.492902 2.425330 2.778138 35 H 6.284619 2.660848 4.490306 6.026046 6.335028 36 H 3.733011 5.617670 2.997755 3.325844 4.055210 37 H 2.445793 6.605361 8.070467 5.293636 6.157269 38 H 4.432118 8.173917 9.336195 7.230794 8.160580 39 H 6.776665 9.925313 11.031996 9.501241 10.452832 40 H 7.123161 8.895802 8.799691 9.049851 9.978339 41 H 4.920463 6.860556 6.531161 6.602167 7.519025 42 H 5.269989 6.508338 2.254663 3.352163 3.524779 43 H 4.697982 6.961978 3.828267 2.595743 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173341 6.618583 6.149647 0.000000 10 N 15.666127 14.235521 13.682921 7.618661 0.000000 11 C 1.355033 1.320926 2.090687 7.805135 15.400707 12 C 1.323167 2.200120 1.340179 7.188395 14.596600 13 C 3.609618 2.432535 1.452941 4.917622 12.381940 14 C 4.478350 2.869648 2.437466 3.778630 11.382375 15 C 4.910969 3.727006 3.281249 3.577894 10.926554 16 C 5.526698 4.201893 4.193127 3.978217 11.036153 17 C 6.100650 5.144148 5.121248 4.764450 11.226526 18 C 6.362686 5.813278 5.490811 5.029010 11.068816 19 C 5.631283 5.336086 4.736719 4.990880 11.295111 20 C 4.745826 4.253261 3.528904 4.469125 11.370679 21 C 5.770392 4.327605 3.756790 2.409107 9.955505 22 C 7.078236 5.392283 5.045499 1.301669 8.877461 23 C 9.190056 7.256638 7.183271 2.307292 7.767108 24 C 9.293231 7.566122 7.257007 1.377055 6.865373 25 C 10.618420 8.979262 8.586955 2.459699 5.389592 26 C 11.799284 10.040440 9.745722 3.737191 4.831676 27 C 13.031529 11.342207 10.983331 4.876923 3.509229 28 C 13.201562 11.689195 11.194523 5.074810 2.595169 29 C 12.166220 10.800937 10.209808 4.230108 3.509801 30 C 10.840771 9.427502 8.869342 2.846611 4.832445 31 C 14.558937 13.095025 12.565344 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554789 16.146893 33 H 2.151106 3.228110 2.128626 7.335945 14.520222 34 H 5.849463 4.196340 4.458590 4.074385 11.136479 35 H 7.391655 6.893318 6.574821 5.479047 10.800948 36 H 6.017840 4.873650 4.030570 2.576297 9.735621 37 H 10.051804 8.035422 8.076326 3.350236 7.729767 38 H 11.846153 9.956012 9.789014 4.091129 5.632953 39 H 13.942806 12.180180 11.882103 5.839034 3.491947 40 H 12.479175 11.273905 10.588508 4.862951 3.493082 41 H 10.062337 8.801793 8.150162 2.480962 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171474 43 H 4.155963 2.792336 2.085204 5.149538 12.512090 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612652 1.517840 0.000000 15 C 4.645648 4.114301 2.695744 1.577388 0.000000 16 C 5.022742 5.027737 3.891038 2.589657 1.476471 17 C 5.728366 5.713256 4.984775 3.826577 2.448481 18 C 6.292942 5.846759 5.306316 4.376083 2.812364 19 C 5.791617 4.944933 4.520749 3.905633 2.442101 20 C 4.865352 3.896875 3.187936 2.689687 1.467322 21 C 5.470362 4.785868 2.599132 1.467167 1.586473 22 C 6.606365 6.171982 3.887747 2.619463 2.679734 23 C 8.505349 8.404682 6.089231 4.792605 4.887779 24 C 8.791703 8.375985 6.050790 4.834703 4.713027 25 C 10.189130 9.646968 7.336458 6.189840 5.937991 26 C 11.279898 10.865244 8.500220 7.333213 7.179258 27 C 12.569536 12.058005 9.711221 8.584658 8.344792 28 C 12.872750 12.166302 9.906938 8.852478 8.463096 29 C 11.938176 11.099423 8.935715 7.939740 7.447833 30 C 10.575024 9.796142 7.606984 6.570267 6.118734 31 C 14.267812 13.502749 11.269003 10.247557 9.817093 32 H 1.080241 3.137408 4.463141 4.870759 5.412262 33 H 3.151315 1.079551 2.875801 4.062001 4.425160 34 H 5.110749 5.455503 4.160092 2.758282 2.217626 35 H 7.344707 6.893868 6.352800 5.386284 3.812875 36 H 5.942261 4.881176 2.756778 2.175344 2.211878 37 H 9.280252 9.329165 7.031023 5.733448 5.866066 38 H 11.216779 10.978725 8.584425 7.387144 7.378662 39 H 13.423798 12.994112 10.615889 9.476088 9.294654 40 H 12.359279 11.379018 9.330768 8.420098 7.826559 41 H 9.895982 8.990344 6.913067 5.949657 5.389091 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904365 3.175888 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074377 3.659007 2.644537 22 C 3.098136 4.146480 4.665075 4.599595 3.857581 23 C 4.748971 5.607966 6.340010 6.639626 6.124035 24 C 4.809401 5.543636 5.970778 6.148824 5.719937 25 C 6.040923 6.588716 6.823546 7.025070 6.759296 26 C 7.158619 7.707388 8.051501 8.348658 8.088130 27 C 8.344269 8.780536 8.990139 9.289442 9.131961 28 C 8.571411 8.888116 8.870723 9.091446 9.043094 29 C 7.672981 7.947822 7.781650 7.900395 7.884190 30 C 6.366483 6.747133 6.681469 6.777191 6.654639 31 C 9.926301 10.165976 10.063023 10.287620 10.314564 32 H 5.547584 6.175095 6.865770 6.523185 5.705510 33 H 5.512911 6.113377 6.001591 4.919204 3.920732 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395213 4.393309 3.715557 2.709082 37 H 5.579844 6.384199 7.203215 7.608183 7.135638 38 H 7.262640 7.902397 8.425953 8.776085 8.434432 39 H 9.230051 9.676631 9.957057 10.306619 10.140543 40 H 8.130067 8.300092 7.946965 7.990527 8.072024 41 H 5.773659 6.113698 5.893152 5.864580 5.763498 42 H 4.309149 5.251117 5.278715 4.281634 2.975030 43 H 4.676245 5.872687 6.294017 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475934 0.000000 26 C 6.093782 4.721073 3.028387 2.508343 1.400615 27 C 7.279654 5.973842 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521990 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620193 5.705426 4.229637 32 H 6.295449 7.319366 9.048542 9.453894 10.879171 33 H 5.003008 6.456209 8.792534 8.603229 9.779517 34 H 2.953480 3.063033 4.299729 4.663299 5.987359 35 H 4.923412 5.325344 6.754651 6.300154 6.963818 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737433 2.738096 2.162747 39 H 8.220322 6.865122 5.070723 4.653150 3.404464 40 H 6.953962 6.157770 5.889764 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758853 4.154233 6.485943 6.219240 7.373020 43 H 3.082915 4.120037 6.095583 6.159884 7.451861 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719902 2.453865 1.435213 2.454158 3.720390 32 H 11.912833 13.227971 13.598343 12.712993 11.340651 33 H 11.050877 12.175496 12.169777 11.034501 9.786391 34 H 6.960543 8.219203 8.620562 7.867098 6.541914 35 H 8.145418 8.963246 8.751251 7.671488 6.704265 36 H 6.255148 7.325410 7.327910 6.258900 4.971225 37 H 2.922554 4.252529 5.282345 5.303575 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407888 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613467 9.736078 9.783911 8.717542 7.449437 43 H 8.518502 9.747290 10.032387 9.151078 7.833130 31 32 33 34 35 31 C 0.000000 32 H 15.005803 0.000000 33 H 13.458532 4.166984 0.000000 34 H 10.006965 5.504097 6.080867 0.000000 35 H 9.853111 7.879740 6.995909 4.191210 0.000000 36 H 8.646048 6.865148 4.864155 3.963009 5.178553 37 H 6.621963 9.745313 9.770882 5.004839 7.558321 38 H 4.582936 11.781739 11.257356 6.905172 8.589662 39 H 2.675690 14.045567 13.147774 9.024561 9.917489 40 H 2.676308 13.174805 11.220719 8.448205 7.758600 41 H 4.595884 10.705699 8.914609 6.104866 5.946215 42 H 11.092778 5.195701 2.573314 4.785294 6.272445 43 H 11.397372 4.810908 3.530618 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591474 2.279709 0.000000 39 H 8.314146 4.705901 2.453791 0.000000 40 H 6.590740 6.321168 4.956572 4.303199 0.000000 41 H 4.194841 4.776304 4.296273 4.955355 2.475330 42 H 2.491769 7.491311 8.824403 10.690181 8.997800 43 H 3.227704 6.971435 8.519132 10.597563 9.609826 41 42 43 41 H 0.000000 42 H 6.657788 0.000000 43 H 7.235674 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796588059 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8455106211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000007 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1975 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1767 1274. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001202 -0.000000284 -0.000000140 2 9 -0.000000215 -0.000001652 0.000000043 3 9 -0.000001058 0.000001187 0.000000240 4 8 0.000001159 0.000000689 -0.000000208 5 1 0.000001256 0.000000790 -0.000000063 6 7 0.000000387 0.000001857 0.000000035 7 7 0.000000486 0.000001546 -0.000000052 8 7 0.000000339 0.000001672 -0.000000127 9 7 -0.000000196 -0.000000103 -0.000000078 10 7 -0.000000913 -0.000001981 0.000000009 11 6 0.000000464 0.000001717 0.000000033 12 6 -0.000000211 0.000002203 0.000000015 13 6 0.000000250 0.000001637 -0.000000072 14 6 0.000000407 0.000000863 -0.000000161 15 6 -0.000000200 0.000000325 0.000000110 16 6 -0.000000025 -0.000000493 0.000000026 17 6 -0.000000526 -0.000001008 0.000000027 18 6 -0.000001217 -0.000000801 0.000000198 19 6 -0.000001399 -0.000000324 0.000000235 20 6 -0.000001311 0.000000454 -0.000000265 21 6 0.000000061 0.000000544 -0.000000005 22 6 0.000000576 0.000000026 0.000000092 23 6 0.000001307 -0.000000715 -0.000000074 24 6 0.000000433 -0.000000515 -0.000000017 25 6 0.000000078 -0.000000861 -0.000000060 26 6 0.000000640 -0.000001196 -0.000000114 27 6 0.000000333 -0.000001686 -0.000000084 28 6 -0.000000402 -0.000001468 -0.000000072 29 6 -0.000000833 -0.000001004 -0.000000062 30 6 -0.000000581 -0.000000882 0.000000021 31 6 -0.000000834 -0.000001584 0.000000494 32 1 0.000000985 0.000001460 -0.000000114 33 1 -0.000000645 0.000002372 0.000000054 34 1 0.000000583 -0.000000639 -0.000000009 35 1 -0.000001661 -0.000001331 0.000000117 36 1 -0.000000390 0.000000897 0.000000024 37 1 0.000001683 -0.000001066 -0.000000128 38 1 0.000001271 -0.000001276 -0.000000078 39 1 0.000000731 -0.000001788 -0.000000003 40 1 -0.000001453 -0.000001001 0.000000178 41 1 -0.000000927 -0.000000540 0.000000105 42 1 -0.000000310 0.000001932 0.000000001 43 1 0.000000677 0.000002029 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000097 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= -8.64D-12 DEPred=-2.25D-11 R= 3.84D-01 Trust test= 3.84D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.89250608D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 -0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 -0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 -0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 -0.00000 0.00000 -0.00000 -0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.325943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727209 5.241086 7.313615 2 9 0 -1.081358 8.017132 3.886891 3 9 0 3.942449 9.708328 4.066154 4 8 0 3.113871 5.632727 4.849608 5 1 0 3.282129 5.418398 3.910317 6 7 0 5.206256 7.486951 0.927404 7 7 0 4.349407 6.049184 2.434144 8 7 0 4.957288 7.084208 3.061991 9 7 0 2.067179 7.504671 8.473888 10 7 0 -0.540563 9.411109 15.373826 11 6 0 4.522820 6.339700 1.157283 12 6 0 5.457098 7.928640 2.149190 13 6 0 4.960866 7.154022 4.513249 14 6 0 3.562653 6.916477 5.053999 15 6 0 2.450274 8.030521 4.955648 16 6 0 1.092425 7.559611 4.617337 17 6 0 0.153114 8.435547 4.211291 18 6 0 0.395681 9.854126 4.353567 19 6 0 1.685392 10.264649 4.333163 20 6 0 2.693468 9.394601 4.472766 21 6 0 3.119544 7.537863 6.307041 22 6 0 2.338259 6.871693 7.369262 23 6 0 1.066918 5.465429 8.879550 24 6 0 1.345999 6.720202 9.346118 25 6 0 0.942460 7.281831 10.650001 26 6 0 0.409303 6.470510 11.659566 27 6 0 0.024140 7.012985 12.874866 28 6 0 0.174533 8.386493 13.099249 29 6 0 0.712706 9.206917 12.101774 30 6 0 1.092259 8.653151 10.889195 31 6 0 -0.220853 8.953119 14.357201 32 1 0 4.143337 5.700737 0.373293 33 1 0 5.982918 8.833417 2.414375 34 1 0 0.856110 6.508068 4.713487 35 1 0 -0.443185 10.491870 4.627510 36 1 0 3.765445 8.310117 6.711939 37 1 0 0.508858 4.673438 9.356970 38 1 0 0.301169 5.402505 11.506947 39 1 0 -0.386367 6.377577 13.651153 40 1 0 0.829840 10.270151 12.277753 41 1 0 1.509395 9.282303 10.112200 42 1 0 5.360753 8.120039 4.807271 43 1 0 5.603798 6.363895 4.908949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228471 0.000000 3 F 5.950592 5.303859 0.000000 4 O 2.854391 4.920584 4.232122 0.000000 5 H 3.745885 5.078778 4.343248 0.978016 0.000000 6 N 7.611266 6.969487 4.047651 4.816628 4.108399 7 N 5.598052 5.956215 4.027208 2.744895 1.927708 8 N 5.648612 6.165716 2.987347 2.949671 2.510127 9 N 2.566248 5.587167 5.272652 4.211311 5.162831 10 N 9.354084 11.583838 12.167546 11.763938 12.726617 11 C 6.850023 6.455335 4.488431 4.014749 3.157104 12 C 6.914210 6.766006 3.022615 4.249021 3.759437 13 C 4.685927 6.135613 2.785954 2.416374 2.488790 14 C 3.358818 4.913290 2.985718 1.375207 1.905504 15 C 3.723410 3.689830 2.415123 2.490184 2.933920 16 C 3.612260 2.338420 3.611568 2.802333 3.143164 17 C 4.723005 1.343215 4.000012 4.126661 4.357123 18 C 5.640478 2.402911 3.561380 5.045277 5.310719 19 C 5.841320 3.592408 2.339892 4.874624 5.120011 20 C 5.124039 4.060786 1.350449 3.804004 4.058703 21 C 2.868270 4.871796 3.226401 2.398684 3.203569 22 C 1.742228 5.013254 4.640091 2.912949 3.868755 23 C 1.714196 6.004408 7.031334 4.523101 5.440832 24 C 2.542474 6.113694 6.599127 4.952432 5.915339 25 C 3.988977 7.097616 7.631176 6.409300 7.373586 26 C 4.704854 8.064030 8.979226 7.375100 8.331323 27 C 6.080097 9.111209 10.010565 8.709553 9.670592 28 C 6.765940 9.304903 9.876297 9.180387 10.144122 29 C 6.299484 8.492264 8.674897 8.434118 9.383751 30 C 4.982984 7.359442 7.469329 7.048865 7.997744 31 C 8.196721 10.547223 11.126952 10.608473 11.571626 32 H 7.363221 6.708837 5.453290 4.593672 3.651292 33 H 7.417442 7.262135 2.767192 4.940263 4.603743 34 H 3.020716 2.591199 4.492905 2.425332 2.778135 35 H 6.284624 2.660847 4.490306 6.026047 6.335018 36 H 3.733011 5.617671 2.997749 3.325844 4.055209 37 H 2.445793 6.605364 8.070465 5.293642 6.157275 38 H 4.432119 8.173916 9.336189 7.230800 8.160587 39 H 6.776666 9.925320 11.031988 9.501246 10.452837 40 H 7.123161 8.895805 8.799678 9.049853 9.978338 41 H 4.920463 6.860549 6.531150 6.602168 7.519023 42 H 5.269988 6.508340 2.254662 3.352163 3.524780 43 H 4.697985 6.961975 3.828265 2.595739 2.698403 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173343 6.618573 6.149646 0.000000 10 N 15.666124 14.235509 13.682914 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805129 15.400698 12 C 1.323167 2.200120 1.340179 7.188400 14.596597 13 C 3.609618 2.432535 1.452940 4.917625 12.381934 14 C 4.478354 2.869637 2.437465 3.778631 11.382373 15 C 4.910973 3.726980 3.281244 3.577889 10.926554 16 C 5.526707 4.201863 4.193123 3.978209 11.036157 17 C 6.100656 5.144109 5.121240 4.764442 11.226536 18 C 6.362684 5.813236 5.490799 5.029004 11.068827 19 C 5.631277 5.336046 4.736706 4.990875 11.295116 20 C 4.745822 4.253226 3.528893 4.469122 11.370679 21 C 5.770394 4.327592 3.756788 2.409107 9.955503 22 C 7.078241 5.392275 5.045500 1.301669 8.877460 23 C 9.190065 7.256636 7.183274 2.307291 7.767111 24 C 9.293236 7.566116 7.257008 1.377055 6.865374 25 C 10.618423 8.979254 8.586955 2.459699 5.389593 26 C 11.799289 10.040436 9.745722 3.737190 4.831677 27 C 13.031531 11.342201 10.983330 4.876922 3.509230 28 C 13.201561 11.689185 11.194518 5.074809 2.595169 29 C 12.166216 10.800923 10.209801 4.230106 3.509801 30 C 10.840769 9.427489 8.869338 2.846610 4.832445 31 C 14.558935 13.095014 12.565339 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554779 16.146882 33 H 2.151106 3.228110 2.128626 7.335957 14.520224 34 H 5.849479 4.196320 4.458592 4.074374 11.136480 35 H 7.391652 6.893276 6.574809 5.479042 10.800964 36 H 6.017839 4.873639 4.030566 2.576298 9.735614 37 H 10.051815 8.035423 8.076330 3.350236 7.729772 38 H 11.846161 9.956012 9.789017 4.091130 5.632954 39 H 13.942810 12.180176 11.882102 5.839034 3.491948 40 H 12.479168 11.273888 10.588500 4.862949 3.493082 41 H 10.062333 8.801776 8.150155 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966929 12.171462 43 H 4.155959 2.792346 2.085205 5.149546 12.512088 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536740 0.000000 14 C 4.054502 3.612659 1.517839 0.000000 15 C 4.645632 4.114313 2.695744 1.577388 0.000000 16 C 5.022725 5.027753 3.891037 2.589656 1.476470 17 C 5.728339 5.713271 4.984773 3.826577 2.448481 18 C 6.292909 5.846769 5.306314 4.376082 2.812364 19 C 5.791583 4.944941 4.520747 3.905632 2.442101 20 C 4.865324 3.896883 3.187934 2.689687 1.467322 21 C 5.470355 4.785874 2.599132 1.467167 1.586473 22 C 6.606361 6.171989 3.887749 2.619464 2.679732 23 C 8.505352 8.404691 6.089233 4.792607 4.887779 24 C 8.791700 8.375991 6.050792 4.834705 4.713024 25 C 10.189125 9.646973 7.336459 6.189841 5.937987 26 C 11.279897 10.865249 8.500221 7.333214 7.179257 27 C 12.569534 12.058008 9.711220 8.584658 8.344790 28 C 12.872743 12.166302 9.906935 8.852477 8.463094 29 C 11.938165 11.099422 8.935712 7.939738 7.447830 30 C 10.575014 9.796143 7.606983 6.570266 6.118730 31 C 14.267804 13.502748 11.268999 10.247555 9.817093 32 H 1.080241 3.137408 4.463141 4.870752 5.412239 33 H 3.151316 1.079551 2.875800 4.062013 4.425186 34 H 5.110743 5.455523 4.160093 2.758282 2.217626 35 H 7.344671 6.893878 6.352798 5.386285 3.812875 36 H 5.942252 4.881177 2.756777 2.175344 2.211878 37 H 9.280258 9.329175 7.031025 5.733450 5.866067 38 H 11.216783 10.978733 8.584428 7.387146 7.378661 39 H 13.423798 12.994115 10.615887 9.476088 9.294653 40 H 12.359264 11.379015 9.330764 8.420096 7.826556 41 H 9.895968 8.990344 6.913066 5.949655 5.389086 42 H 4.146584 2.666704 1.086070 2.177752 2.915633 43 H 3.904369 3.175880 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353625 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639087 3.741352 4.074379 3.659009 2.644539 22 C 3.098132 4.146478 4.665076 4.599596 3.857581 23 C 4.748969 5.607966 6.340011 6.639628 6.124036 24 C 4.809395 5.543631 5.970775 6.148822 5.719935 25 C 6.040917 6.588711 6.823543 7.025068 6.759294 26 C 7.158616 7.707387 8.051501 8.348658 8.088129 27 C 8.344268 8.780538 8.990142 9.289444 9.131960 28 C 8.571411 8.888119 8.870727 9.091448 9.043093 29 C 7.672978 7.947822 7.781651 7.900394 7.884187 30 C 6.366477 6.747129 6.681466 6.777189 6.654636 31 C 9.926304 10.165984 10.063032 10.287624 10.314564 32 H 5.547557 6.175055 6.865723 6.523140 5.705474 33 H 5.512943 6.113413 6.001627 4.919237 3.920762 34 H 1.082050 2.112245 3.396710 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395215 4.393312 3.715560 2.709084 37 H 5.579844 6.384202 7.203220 7.608187 7.135640 38 H 7.262638 7.902396 8.425954 8.776086 8.434431 39 H 9.230052 9.676636 9.957063 10.306622 10.140544 40 H 8.130065 8.300093 7.946968 7.990527 8.072021 41 H 5.773651 6.113692 5.893148 5.864576 5.763493 42 H 4.309151 5.251119 5.278716 4.281636 2.975032 43 H 4.676244 5.872685 6.294016 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612482 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539548 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409633 3.779562 2.421903 28 C 7.451668 6.309443 5.209110 4.270228 2.794424 29 C 6.492884 5.521989 4.950447 3.765428 2.422063 30 C 5.133214 4.137153 3.768407 2.486315 1.400062 31 C 8.829851 7.727397 6.620196 5.705426 4.229638 32 H 6.295439 7.319361 9.048544 9.453889 10.879163 33 H 5.003021 6.456222 8.792547 8.603241 9.779527 34 H 2.953477 3.063027 4.299724 4.663290 5.987350 35 H 4.923415 5.325346 6.754655 6.300153 6.963817 36 H 1.085130 2.130258 4.480272 3.914135 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840318 2.737434 2.738097 2.162747 39 H 8.220320 6.865121 5.070725 4.653151 3.404464 40 H 6.953959 6.157769 5.889766 4.632822 3.404749 41 H 4.484962 3.744564 4.035312 2.679168 2.147681 42 H 2.758851 4.154232 6.485942 6.219239 7.373018 43 H 3.082917 4.120042 6.095588 6.159893 7.451869 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720391 32 H 11.912831 13.227967 13.598333 12.712978 11.340636 33 H 11.050885 12.175502 12.169782 11.034506 9.786399 34 H 6.960537 8.219199 8.620559 7.867092 6.541905 35 H 8.145421 8.963253 8.751260 7.671493 6.704265 36 H 6.255147 7.325406 7.327906 6.258897 4.971224 37 H 2.922555 4.252532 5.282348 5.303578 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157534 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613464 9.736072 9.783904 8.717535 7.449433 43 H 8.518508 9.747293 10.032389 9.151081 7.833136 31 32 33 34 35 31 C 0.000000 32 H 15.005793 0.000000 33 H 13.458535 4.166984 0.000000 34 H 10.006965 5.504083 6.080898 0.000000 35 H 9.853125 7.879690 6.995944 4.191209 0.000000 36 H 8.646043 6.865137 4.864163 3.963007 5.178557 37 H 6.621968 9.745319 9.770894 5.004837 7.558328 38 H 4.582937 11.781743 11.257366 6.905167 8.589665 39 H 2.675690 14.045566 13.147780 9.024559 9.917498 40 H 2.676309 13.174786 11.220723 8.448200 7.758606 41 H 4.595884 10.705680 8.914618 6.104856 5.946213 42 H 11.092768 5.195699 2.573314 4.785296 6.272447 43 H 11.397372 4.810915 3.530604 4.753896 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552205 0.000000 38 H 6.591473 2.279710 0.000000 39 H 8.314142 4.705904 2.453791 0.000000 40 H 6.590736 6.321171 4.956572 4.303199 0.000000 41 H 4.194840 4.776305 4.296273 4.955355 2.475330 42 H 2.491766 7.491309 8.824400 10.690174 8.997792 43 H 3.227707 6.971438 8.519138 10.597566 9.609827 41 42 43 41 H 0.000000 42 H 6.657784 0.000000 43 H 7.235679 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258678 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8801584537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8460102487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000007 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2893. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2633 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2893. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3305 1201. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001463 -0.000000246 -0.000000093 2 9 -0.000000302 -0.000001672 0.000000026 3 9 -0.000001374 0.000001090 -0.000000057 4 8 0.000001005 0.000000569 0.000000026 5 1 0.000001130 0.000000770 -0.000000192 6 7 -0.000000398 0.000002194 -0.000000079 7 7 0.000001251 0.000001366 -0.000000135 8 7 0.000000186 0.000001876 0.000000070 9 7 0.000000342 -0.000000168 0.000000085 10 7 -0.000001079 -0.000001919 0.000000216 11 6 0.000000936 0.000001506 -0.000000219 12 6 -0.000000200 0.000001953 -0.000000009 13 6 0.000000211 0.000001758 0.000000011 14 6 0.000000334 0.000000905 0.000000110 15 6 -0.000000328 0.000000192 -0.000000094 16 6 0.000000046 -0.000000468 -0.000000023 17 6 -0.000000436 -0.000000949 0.000000090 18 6 -0.000001355 -0.000000934 0.000000037 19 6 -0.000001644 0.000000102 0.000000027 20 6 -0.000000666 0.000000384 0.000000523 21 6 -0.000000020 0.000000594 -0.000000012 22 6 0.000000196 0.000000128 -0.000000195 23 6 0.000001065 -0.000000717 -0.000000141 24 6 0.000000585 -0.000000672 -0.000000070 25 6 0.000000321 -0.000000899 0.000000048 26 6 0.000000661 -0.000001271 0.000000026 27 6 0.000000363 -0.000001299 0.000000052 28 6 -0.000000445 -0.000001396 0.000000194 29 6 -0.000000939 -0.000001177 0.000000272 30 6 -0.000000578 -0.000000716 0.000000104 31 6 -0.000000601 -0.000001892 -0.000000403 32 1 0.000001082 0.000001435 -0.000000097 33 1 -0.000000797 0.000002370 0.000000042 34 1 0.000000611 -0.000000590 -0.000000100 35 1 -0.000001605 -0.000001352 0.000000212 36 1 -0.000000426 0.000000923 0.000000038 37 1 0.000001596 -0.000001040 -0.000000164 38 1 0.000001211 -0.000001289 -0.000000141 39 1 0.000000676 -0.000001767 -0.000000111 40 1 -0.000001511 -0.000001056 0.000000106 41 1 -0.000000942 -0.000000525 0.000000075 42 1 -0.000000302 0.000001864 0.000000030 43 1 0.000000679 0.000002034 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000578 RMS 0.000000115 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 2.64D-11 DEPred=-3.33D-11 R=-7.93D-01 Trust test=-7.93D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.61248243D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873154D-03 Quartic linear search produced a step of -0.71559. Iteration 1 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 -0.00000 0.00000 -0.00000 3.29233 R2 3.23936 -0.00000 -0.00000 0.00000 -0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 0.00000 2.53831 R4 2.55198 -0.00000 -0.00000 0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 -0.00000 0.00000 -0.00000 2.56064 R8 2.50042 0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 -0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 0.00000 0.00000 -0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 -0.00000 0.00000 2.19200 R16 2.04136 -0.00000 -0.00000 0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 0.00000 2.86830 R19 2.05238 -0.00000 -0.00000 0.00000 -0.00000 2.05238 R20 2.06512 0.00000 -0.00000 0.00000 -0.00000 2.06512 R21 2.98083 0.00000 -0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 -0.00000 0.00000 0.00000 2.77254 R23 2.79012 -0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 -0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 -0.00000 0.00000 -0.00000 2.04478 R28 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 0.00000 -0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 -0.00000 0.00000 -0.00000 2.79175 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 0.00000 2.58418 R35 2.04109 0.00000 -0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 0.00000 2.78911 R37 2.64678 0.00000 0.00000 -0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 0.00000 2.64573 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 -0.00000 0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 -0.00000 0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 -0.00000 0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 -0.00000 0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 0.00000 1.86625 A3 1.79424 -0.00000 -0.00000 0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 -0.00000 0.00000 1.79371 A5 1.91039 -0.00000 -0.00000 0.00000 -0.00000 1.91039 A6 2.09528 0.00000 -0.00000 -0.00000 -0.00000 2.09528 A7 2.27722 0.00000 0.00000 0.00000 0.00000 2.27723 A8 1.94934 -0.00000 -0.00000 0.00000 -0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 0.00000 2.00029 A10 2.15899 0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 0.00000 -0.00000 0.00000 0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 0.00000 1.92611 A13 2.21296 -0.00000 -0.00000 0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 0.00000 1.92417 A16 1.89026 0.00000 0.00000 -0.00000 0.00000 1.89026 A17 1.90539 -0.00000 -0.00000 -0.00000 -0.00000 1.90538 A18 1.96268 -0.00000 -0.00000 0.00000 0.00000 1.96268 A19 1.87528 0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 0.00000 -0.00000 0.00000 -0.00000 1.90546 A21 1.97552 0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 0.00000 -0.00000 -0.00000 -0.00000 2.00412 A23 2.00836 -0.00000 -0.00000 -0.00000 -0.00000 2.00836 A24 2.11400 -0.00000 0.00000 0.00000 0.00000 2.11400 A25 2.11320 -0.00000 0.00000 0.00000 0.00000 2.11320 A26 2.02370 0.00000 0.00000 0.00000 0.00000 2.02370 A27 2.16543 -0.00000 0.00000 0.00000 0.00000 2.16543 A28 1.95360 -0.00000 -0.00000 -0.00000 -0.00000 1.95360 A29 2.07614 0.00000 0.00000 -0.00000 0.00000 2.07614 A30 2.09335 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09783 0.00000 0.00000 -0.00000 0.00000 2.09783 A32 2.08339 0.00000 -0.00000 -0.00000 -0.00000 2.08339 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10727 -0.00000 0.00000 0.00000 0.00000 2.10727 A35 2.07541 -0.00000 -0.00000 0.00000 0.00000 2.07541 A36 2.08432 0.00000 0.00000 -0.00000 0.00000 2.08432 A37 2.04408 0.00000 -0.00000 -0.00000 -0.00000 2.04408 A38 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A39 2.16546 -0.00000 0.00000 0.00000 0.00000 2.16546 A40 2.11614 -0.00000 0.00000 0.00000 0.00000 2.11614 A41 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 A42 2.11062 -0.00000 -0.00000 0.00000 -0.00000 2.11062 A43 2.11020 0.00000 -0.00000 -0.00000 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-0.00000 -0.00751 D4 3.12303 -0.00000 -0.00000 0.00000 -0.00000 3.12303 D5 -0.84907 -0.00000 0.00001 0.00000 0.00001 -0.84906 D6 1.67922 -0.00000 0.00001 0.00000 0.00001 1.67923 D7 2.90126 -0.00000 0.00001 0.00000 0.00001 2.90127 D8 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D9 3.13452 0.00000 0.00000 -0.00000 -0.00000 3.13452 D10 0.00698 -0.00000 -0.00000 0.00000 -0.00000 0.00698 D11 -3.13266 -0.00000 -0.00000 -0.00000 -0.00000 -3.13266 D12 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D13 3.11780 0.00000 -0.00000 -0.00000 -0.00001 3.11779 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00415 0.00000 0.00000 -0.00000 0.00000 -0.00415 D17 3.13557 -0.00000 0.00000 0.00000 0.00000 3.13557 D18 -3.11955 0.00000 0.00000 0.00000 0.00001 -3.11954 D19 0.02018 -0.00000 0.00000 0.00000 0.00001 0.02019 D20 -0.84151 -0.00000 -0.00002 -0.00000 -0.00002 -0.84152 D21 -2.99562 -0.00000 -0.00002 -0.00000 -0.00002 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0.00000 -0.00000 -0.03266 D40 -2.58361 -0.00000 -0.00000 -0.00000 -0.00000 -2.58362 D41 2.44270 0.00000 -0.00000 0.00000 -0.00000 2.44270 D42 -0.10825 0.00000 -0.00000 -0.00000 -0.00000 -0.10826 D43 0.08116 -0.00000 0.00000 0.00000 0.00000 0.08116 D44 2.67814 -0.00000 0.00000 0.00000 0.00000 2.67814 D45 -2.39967 -0.00000 0.00000 0.00000 0.00000 -2.39967 D46 0.19731 -0.00000 0.00000 0.00000 0.00000 0.19731 D47 -2.87510 -0.00000 -0.00000 -0.00000 -0.00000 -2.87510 D48 0.28284 -0.00000 -0.00000 -0.00000 -0.00001 0.28283 D49 -0.25399 -0.00000 -0.00000 -0.00000 -0.00000 -0.25399 D50 2.90395 -0.00000 -0.00000 -0.00000 -0.00000 2.90395 D51 2.30981 -0.00000 -0.00000 -0.00000 -0.00001 2.30980 D52 -0.81544 -0.00000 -0.00000 -0.00000 -0.00001 -0.81544 D53 0.02046 0.00000 0.00001 0.00000 0.00001 0.02047 D54 3.06499 0.00000 0.00000 0.00000 0.00000 3.06500 D55 -2.55091 0.00000 0.00001 0.00000 0.00001 -2.55091 D56 0.49362 -0.00000 0.00000 0.00000 0.00000 0.49362 D57 1.17485 0.00000 0.00001 0.00000 0.00001 1.17486 D58 -2.06380 -0.00000 0.00000 0.00000 0.00000 -2.06379 D59 -0.23623 0.00000 0.00000 0.00000 0.00000 -0.23622 D60 -2.57341 0.00000 0.00000 0.00000 0.00000 -2.57341 D61 2.28089 0.00000 -0.00000 0.00000 0.00000 2.28089 D62 -0.05630 0.00000 -0.00000 -0.00000 -0.00000 -0.05630 D63 3.12890 0.00000 0.00000 -0.00000 -0.00000 3.12890 D64 -0.20710 0.00000 0.00000 0.00000 0.00000 -0.20710 D65 -0.02922 0.00000 0.00000 0.00000 0.00000 -0.02921 D66 2.91797 0.00000 0.00000 0.00000 0.00000 2.91797 D67 -2.84937 0.00000 0.00000 0.00000 0.00000 -2.84937 D68 0.46051 0.00000 0.00000 0.00000 0.00000 0.46051 D69 0.48306 0.00000 0.00000 0.00000 0.00000 0.48306 D70 -2.49024 0.00000 0.00000 0.00000 0.00000 -2.49024 D71 -0.25004 -0.00000 -0.00000 -0.00000 -0.00000 -0.25004 D72 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71212 D73 2.79425 -0.00000 -0.00001 -0.00000 -0.00001 2.79425 D74 -0.24736 0.00000 0.00000 -0.00000 0.00000 -0.24736 D75 -0.05143 -0.00000 -0.00000 -0.00000 -0.00001 -0.05144 D76 3.07330 -0.00000 -0.00001 -0.00000 -0.00001 3.07329 D77 1.28510 -0.00000 -0.00000 -0.00000 -0.00001 1.28509 D78 -1.87335 -0.00000 -0.00001 -0.00000 -0.00001 -1.87336 D79 -2.66926 -0.00000 -0.00000 -0.00000 -0.00001 -2.66927 D80 0.45547 -0.00000 -0.00001 -0.00000 -0.00001 0.45546 D81 0.00735 0.00000 0.00000 -0.00000 0.00000 0.00735 D82 3.13882 -0.00000 -0.00000 0.00000 -0.00000 3.13882 D83 -3.12201 0.00000 0.00000 -0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 -0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 -0.00000 0.00000 -0.00000 -2.95250 D86 0.18970 -0.00000 0.00000 0.00000 0.00000 0.18970 D87 0.19964 -0.00000 0.00000 0.00000 0.00000 0.19965 D88 -2.94135 0.00000 0.00001 0.00000 0.00001 -2.94134 D89 -3.13200 0.00000 0.00001 -0.00000 0.00001 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 -0.00000 0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 -0.00001 0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 -0.00000 0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 -0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 -0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 -0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 -0.00000 0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D107 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 -0.00000 0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.630921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727203 5.241093 7.313610 2 9 0 -1.081359 8.017142 3.886889 3 9 0 3.942447 9.708331 4.066145 4 8 0 3.113867 5.632733 4.849608 5 1 0 3.282134 5.418397 3.910320 6 7 0 5.206246 7.486941 0.927403 7 7 0 4.349428 6.049164 2.434150 8 7 0 4.957292 7.084202 3.061992 9 7 0 2.067185 7.504673 8.473890 10 7 0 -0.540575 9.411102 15.373825 11 6 0 4.522832 6.339678 1.157288 12 6 0 5.457083 7.928639 2.149187 13 6 0 4.960865 7.154024 4.513249 14 6 0 3.562651 6.916482 5.053998 15 6 0 2.450273 8.030526 4.955644 16 6 0 1.092424 7.559618 4.617333 17 6 0 0.153112 8.435556 4.211290 18 6 0 0.395681 9.854134 4.353570 19 6 0 1.685392 10.264655 4.333165 20 6 0 2.693468 9.394607 4.472764 21 6 0 3.119541 7.537869 6.307039 22 6 0 2.338257 6.871698 7.369261 23 6 0 1.066916 5.465433 8.879547 24 6 0 1.346004 6.720203 9.346120 25 6 0 0.942468 7.281830 10.650004 26 6 0 0.409309 6.470507 11.659567 27 6 0 0.024143 7.012981 12.874866 28 6 0 0.174533 8.386488 13.099251 29 6 0 0.712709 9.206914 12.101779 30 6 0 1.092265 8.653150 10.889200 31 6 0 -0.220859 8.953113 14.357201 32 1 0 4.143359 5.700705 0.373300 33 1 0 5.982887 8.833426 2.414367 34 1 0 0.856109 6.508074 4.713477 35 1 0 -0.443184 10.491878 4.627516 36 1 0 3.765442 8.310123 6.711937 37 1 0 0.508852 4.673443 9.356965 38 1 0 0.301175 5.402503 11.506946 39 1 0 -0.386368 6.377571 13.651151 40 1 0 0.829840 10.270147 12.277759 41 1 0 1.509402 9.282303 10.112206 42 1 0 5.360754 8.120042 4.807268 43 1 0 5.603795 6.363898 4.908955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228468 0.000000 3 F 5.950593 5.303856 0.000000 4 O 2.854387 4.920585 4.232123 0.000000 5 H 3.745882 5.078789 4.343252 0.978016 0.000000 6 N 7.611256 6.969480 4.047649 4.816621 4.108391 7 N 5.598051 5.956244 4.027226 2.744898 1.927709 8 N 5.648609 6.165723 2.987355 2.949669 2.510124 9 N 2.566248 5.587176 5.272659 4.211309 5.162831 10 N 9.354083 11.583837 12.167558 11.763935 12.726616 11 C 6.850017 6.455352 4.488443 4.014746 3.157100 12 C 6.914201 6.765994 3.022607 4.249014 3.759430 13 C 4.685925 6.135615 2.785958 2.416374 2.488787 14 C 3.358816 4.913290 2.985719 1.375207 1.905505 15 C 3.723408 3.689830 2.415124 2.490183 2.933925 16 C 3.612258 2.338420 3.611566 2.802333 3.143171 17 C 4.723001 1.343215 4.000010 4.126661 4.357133 18 C 5.640473 2.402911 3.561379 5.045277 5.310730 19 C 5.841316 3.592407 2.339892 4.874624 5.120020 20 C 5.124036 4.060786 1.350449 3.804004 4.058710 21 C 2.868269 4.871796 3.226405 2.398683 3.203570 22 C 1.742228 5.013256 4.640096 2.912946 3.868754 23 C 1.714196 6.004410 7.031337 4.523097 5.440829 24 C 2.542474 6.113701 6.599133 4.952428 5.915337 25 C 3.988977 7.097625 7.631185 6.409297 7.373585 26 C 4.704853 8.064037 8.979234 7.375096 8.331320 27 C 6.080096 9.111213 10.010575 8.709549 9.670589 28 C 6.765939 9.304907 9.876308 9.180384 10.144122 29 C 6.299483 8.492270 8.674909 8.434116 9.383752 30 C 4.982983 7.359450 7.469339 7.048863 7.997745 31 C 8.196720 10.547224 11.126963 10.608471 11.571625 32 H 7.363216 6.708865 5.453305 4.593670 3.651289 33 H 7.417431 7.262108 2.767169 4.940255 4.603734 34 H 3.020718 2.591199 4.492902 2.425330 2.778139 35 H 6.284617 2.660848 4.490306 6.026046 6.335028 36 H 3.733011 5.617670 2.997755 3.325844 4.055210 37 H 2.445793 6.605363 8.070468 5.293638 6.157271 38 H 4.432119 8.173922 9.336195 7.230794 8.160582 39 H 6.776666 9.925323 11.031997 9.501242 10.452833 40 H 7.123161 8.895809 8.799691 9.049852 9.978340 41 H 4.920463 6.860558 6.531161 6.602167 7.519026 42 H 5.269989 6.508341 2.254666 3.352163 3.524778 43 H 4.697981 6.961977 3.828269 2.595740 2.698398 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173340 6.618580 6.149646 0.000000 10 N 15.666125 14.235518 13.682918 7.618661 0.000000 11 C 1.355033 1.320926 2.090686 7.805132 15.400704 12 C 1.323167 2.200120 1.340179 7.188395 14.596598 13 C 3.609618 2.432534 1.452941 4.917622 12.381937 14 C 4.478350 2.869645 2.437466 3.778631 11.382374 15 C 4.910968 3.726999 3.281248 3.577895 10.926558 16 C 5.526699 4.201885 4.193126 3.978218 11.036160 17 C 6.100651 5.144138 5.121248 4.764450 11.226535 18 C 6.362685 5.813268 5.490810 5.029009 11.068825 19 C 5.631281 5.336076 4.736717 4.990879 11.295117 20 C 4.745823 4.253251 3.528902 4.469126 11.370683 21 C 5.770392 4.327601 3.756790 2.409107 9.955505 22 C 7.078236 5.392280 5.045499 1.301669 8.877460 23 C 9.190057 7.256636 7.183271 2.307292 7.767109 24 C 9.293232 7.566120 7.257007 1.377055 6.865374 25 C 10.618420 8.979259 8.586955 2.459699 5.389593 26 C 11.799284 10.040438 9.745721 3.737191 4.831676 27 C 13.031528 11.342204 10.983330 4.876923 3.509229 28 C 13.201561 11.689192 11.194521 5.074810 2.595169 29 C 12.166218 10.800933 10.209806 4.230107 3.509801 30 C 10.840770 9.427498 8.869341 2.846611 4.832445 31 C 14.558936 13.095022 12.565342 6.476610 1.159956 32 H 2.151139 2.100236 3.131391 8.554785 16.146889 33 H 2.151106 3.228110 2.128626 7.335948 14.520222 34 H 5.849465 4.196333 4.458590 4.074386 11.136486 35 H 7.391654 6.893308 6.574820 5.479046 10.800959 36 H 6.017839 4.873647 4.030569 2.576297 9.735617 37 H 10.051806 8.035421 8.076327 3.350236 7.729769 38 H 11.846153 9.956011 9.789013 4.091129 5.632954 39 H 13.942805 12.180178 11.882101 5.839034 3.491947 40 H 12.479173 11.273901 10.588506 4.862951 3.493082 41 H 10.062336 8.801789 8.150161 2.480962 5.648330 42 H 3.934214 3.308021 2.069235 4.966930 12.171469 43 H 4.155963 2.792338 2.085204 5.149538 12.512084 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612653 1.517840 0.000000 15 C 4.645641 4.114303 2.695745 1.577387 0.000000 16 C 5.022735 5.027740 3.891038 2.589657 1.476471 17 C 5.728358 5.713260 4.984775 3.826577 2.448481 18 C 6.292933 5.846762 5.306317 4.376082 2.812364 19 C 5.791607 4.944935 4.520750 3.905632 2.442101 20 C 4.865342 3.896877 3.187937 2.689687 1.467322 21 C 5.470359 4.785869 2.599133 1.467167 1.586473 22 C 6.606362 6.171983 3.887747 2.619463 2.679734 23 C 8.505349 8.404683 6.089231 4.792605 4.887780 24 C 8.791701 8.375986 6.050789 4.834704 4.713028 25 C 10.189128 9.646969 7.336457 6.189840 5.937992 26 C 11.279897 10.865243 8.500219 7.333213 7.179260 27 C 12.569535 12.058005 9.711218 8.584657 8.344794 28 C 12.872748 12.166301 9.906935 8.852478 8.463098 29 C 11.938173 11.099422 8.935713 7.939740 7.447836 30 C 10.575021 9.796142 7.606983 6.570267 6.118736 31 C 14.267809 13.502748 11.269001 10.247556 9.817097 32 H 1.080241 3.137408 4.463141 4.870756 5.412253 33 H 3.151316 1.079551 2.875801 4.062003 4.425167 34 H 5.110744 5.455507 4.160092 2.758282 2.217626 35 H 7.344697 6.893872 6.352800 5.386284 3.812875 36 H 5.942258 4.881175 2.756779 2.175344 2.211878 37 H 9.280252 9.329167 7.031022 5.733449 5.866067 38 H 11.216778 10.978725 8.584423 7.387144 7.378664 39 H 13.423797 12.994111 10.615886 9.476087 9.294656 40 H 12.359275 11.379017 9.330766 8.420098 7.826562 41 H 9.895978 8.990344 6.913067 5.949657 5.389092 42 H 4.146585 2.666704 1.086070 2.177752 2.915634 43 H 3.904366 3.175887 1.092813 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074376 3.659006 2.644538 22 C 3.098135 4.146479 4.665074 4.599594 3.857581 23 C 4.748972 5.607967 6.340010 6.639626 6.124036 24 C 4.809402 5.543637 5.970778 6.148824 5.719938 25 C 6.040925 6.588718 6.823548 7.025072 6.759298 26 C 7.158623 7.707392 8.051504 8.348660 8.088132 27 C 8.344273 8.780542 8.990144 9.289446 9.131964 28 C 8.571416 8.888122 8.870729 9.091451 9.043097 29 C 7.672985 7.947827 7.781654 7.900398 7.884193 30 C 6.366485 6.747136 6.681471 6.777193 6.654642 31 C 9.926307 10.165984 10.063031 10.287626 10.314568 32 H 5.547574 6.175082 6.865757 6.523172 5.705498 33 H 5.512919 6.113387 6.001602 4.919214 3.920740 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477880 4.395212 4.393308 3.715556 2.709082 37 H 5.579845 6.384200 7.203217 7.608184 7.135639 38 H 7.262643 7.902400 8.425957 8.776088 8.434434 39 H 9.230056 9.676638 9.957064 10.306623 10.140547 40 H 8.130071 8.300097 7.946970 7.990530 8.072027 41 H 5.773660 6.113699 5.893153 5.864581 5.763500 42 H 4.309152 5.251120 5.278718 4.281638 2.975033 43 H 4.676244 5.872686 6.294017 5.558896 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451669 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521989 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829853 7.727398 6.620194 5.705426 4.229637 32 H 6.295445 7.319363 9.048541 9.453891 10.879168 33 H 5.003011 6.456212 8.792537 8.603232 9.779519 34 H 2.953480 3.063033 4.299730 4.663301 5.987362 35 H 4.923411 5.325343 6.754651 6.300154 6.963820 36 H 1.085130 2.130257 4.480272 3.914134 4.953275 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288244 4.840318 2.737434 2.738096 2.162747 39 H 8.220321 6.865122 5.070724 4.653150 3.404464 40 H 6.953961 6.157770 5.889765 4.632822 3.404749 41 H 4.484964 3.744565 4.035312 2.679169 2.147681 42 H 2.758854 4.154233 6.485942 6.219239 7.373019 43 H 3.082915 4.120037 6.095581 6.159884 7.451860 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454158 3.720390 32 H 11.912831 13.227969 13.598339 12.712988 11.340646 33 H 11.050878 12.175496 12.169777 11.034502 9.786393 34 H 6.960547 8.219207 8.620568 7.867102 6.541917 35 H 8.145423 8.963253 8.751259 7.671494 6.704268 36 H 6.255147 7.325408 7.327908 6.258898 4.971224 37 H 2.922554 4.252530 5.282346 5.303576 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736075 9.783909 8.717540 7.449436 43 H 8.518499 9.747285 10.032383 9.151075 7.833129 31 32 33 34 35 31 C 0.000000 32 H 15.005800 0.000000 33 H 13.458532 4.166984 0.000000 34 H 10.006972 5.504089 6.080874 0.000000 35 H 9.853121 7.879725 6.995919 4.191210 0.000000 36 H 8.646045 6.865144 4.864157 3.963009 5.178551 37 H 6.621965 9.745313 9.770884 5.004841 7.558322 38 H 4.582937 11.781739 11.257357 6.905176 8.589666 39 H 2.675690 14.045565 13.147774 9.024567 9.917496 40 H 2.676309 13.174800 11.220720 8.448210 7.758606 41 H 4.595884 10.705693 8.914611 6.104868 5.946216 42 H 11.092774 5.195701 2.573313 4.785296 6.272449 43 H 11.397368 4.810910 3.530616 4.753896 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591473 2.279710 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590738 6.321168 4.956572 4.303199 0.000000 41 H 4.194840 4.776304 4.296273 4.955355 2.475330 42 H 2.491770 7.491311 8.824400 10.690177 8.997798 43 H 3.227705 6.971433 8.519128 10.597558 9.609823 41 42 43 41 H 0.000000 42 H 6.657788 0.000000 43 H 7.235674 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258676 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8797533931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8456052030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000009 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2317 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1700 218. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001309 -0.000000286 -0.000000117 2 9 -0.000000250 -0.000001649 0.000000054 3 9 -0.000001203 0.000001135 0.000000185 4 8 0.000001178 0.000000548 -0.000000075 5 1 0.000001114 0.000000787 -0.000000152 6 7 0.000000025 0.000002000 -0.000000009 7 7 0.000000731 0.000001541 -0.000000055 8 7 0.000000243 0.000001825 -0.000000027 9 7 -0.000000013 -0.000000117 -0.000000035 10 7 -0.000000997 -0.000001944 0.000000107 11 6 0.000000699 0.000001647 -0.000000145 12 6 -0.000000124 0.000001990 0.000000004 13 6 0.000000285 0.000001668 -0.000000063 14 6 0.000000353 0.000000866 -0.000000031 15 6 -0.000000248 0.000000346 0.000000085 16 6 -0.000000015 -0.000000495 -0.000000015 17 6 -0.000000471 -0.000000981 0.000000009 18 6 -0.000001285 -0.000000872 0.000000146 19 6 -0.000001484 -0.000000107 0.000000141 20 6 -0.000001039 0.000000374 -0.000000019 21 6 0.000000044 0.000000546 -0.000000032 22 6 0.000000440 0.000000089 -0.000000004 23 6 0.000001220 -0.000000727 -0.000000097 24 6 0.000000486 -0.000000562 -0.000000058 25 6 0.000000154 -0.000000881 -0.000000022 26 6 0.000000633 -0.000001228 -0.000000057 27 6 0.000000344 -0.000001525 -0.000000014 28 6 -0.000000433 -0.000001430 0.000000031 29 6 -0.000000883 -0.000001064 0.000000081 30 6 -0.000000555 -0.000000812 0.000000075 31 6 -0.000000694 -0.000001743 0.000000090 32 1 0.000001038 0.000001445 -0.000000093 33 1 -0.000000716 0.000002357 0.000000049 34 1 0.000000590 -0.000000609 -0.000000019 35 1 -0.000001635 -0.000001338 0.000000157 36 1 -0.000000383 0.000000882 0.000000029 37 1 0.000001647 -0.000001053 -0.000000145 38 1 0.000001244 -0.000001275 -0.000000100 39 1 0.000000710 -0.000001775 -0.000000052 40 1 -0.000001474 -0.000001030 0.000000148 41 1 -0.000000936 -0.000000533 0.000000097 42 1 -0.000000388 0.000001928 0.000000041 43 1 0.000000739 0.000002063 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000022 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= -3.91D-11 DEPred=-3.63D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.53955256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 -0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 -0.00000 -0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 -0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 -0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 -0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 -0.00000 -0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 -0.00000 0.00000 -0.00000 -0.00000 2.00029 A10 2.15899 0.00000 0.00000 0.00000 0.00000 2.15899 A11 2.12391 -0.00000 0.00000 -0.00000 -0.00000 2.12391 A12 1.92611 0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 -0.00000 0.00000 -0.00000 -0.00000 2.21296 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 -0.00000 0.00000 0.00000 0.00000 1.90538 A18 1.96268 -0.00000 0.00000 -0.00000 -0.00000 1.96268 A19 1.87528 -0.00000 0.00000 0.00000 0.00000 1.87528 A20 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 0.00000 0.00000 0.00000 0.00000 1.97552 A22 2.00412 0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 -0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 -0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 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0.00000 0.00000 0.00000 2.10259 A63 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 -0.00000 0.00000 -0.00000 -0.00000 2.08854 A65 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A66 2.09565 0.00000 0.00000 -0.00000 -0.00000 2.09565 A67 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A68 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A69 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A70 2.08834 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A73 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A75 2.09543 -0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 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D41 2.44270 0.00000 0.00000 0.00000 0.00000 2.44270 D42 -0.10826 0.00000 0.00000 0.00000 0.00000 -0.10826 D43 0.08116 -0.00000 0.00000 -0.00000 -0.00000 0.08116 D44 2.67814 -0.00000 0.00000 -0.00000 -0.00000 2.67814 D45 -2.39967 -0.00000 0.00000 -0.00000 -0.00000 -2.39967 D46 0.19731 -0.00000 0.00000 -0.00000 -0.00000 0.19731 D47 -2.87510 0.00000 0.00000 0.00000 0.00000 -2.87510 D48 0.28283 0.00000 0.00000 0.00000 0.00000 0.28284 D49 -0.25399 0.00000 0.00000 0.00000 0.00000 -0.25399 D50 2.90395 0.00000 0.00000 0.00000 0.00000 2.90395 D51 2.30980 0.00000 0.00000 0.00000 0.00000 2.30981 D52 -0.81544 0.00000 0.00000 0.00000 0.00000 -0.81544 D53 0.02047 -0.00000 0.00000 -0.00001 -0.00001 0.02046 D54 3.06500 0.00000 0.00000 -0.00000 -0.00000 3.06499 D55 -2.55091 -0.00000 0.00000 -0.00000 -0.00000 -2.55091 D56 0.49362 0.00000 0.00000 -0.00000 -0.00000 0.49362 D57 1.17486 -0.00000 0.00000 -0.00001 -0.00001 1.17486 D58 -2.06379 -0.00000 0.00000 -0.00000 -0.00000 -2.06380 D59 -0.23622 -0.00000 0.00000 -0.00000 -0.00000 -0.23622 D60 -2.57341 -0.00000 0.00000 -0.00000 -0.00000 -2.57341 D61 2.28089 0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 0.00000 0.00000 0.00000 0.00000 -0.05630 D63 3.12890 0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 0.00000 0.00000 0.00000 0.00000 2.79425 D74 -0.24736 -0.00000 0.00000 0.00000 0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 0.00000 0.00000 -0.05143 D76 3.07329 0.00000 0.00000 0.00001 0.00001 3.07330 D77 1.28509 0.00000 0.00000 0.00000 0.00000 1.28510 D78 -1.87336 0.00000 0.00000 0.00001 0.00001 -1.87336 D79 -2.66927 0.00000 0.00000 0.00000 0.00000 -2.66926 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95250 0.00000 0.00000 -0.00000 -0.00000 -2.95250 D86 0.18970 -0.00000 0.00000 -0.00000 -0.00000 0.18970 D87 0.19965 -0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94134 -0.00000 0.00000 -0.00000 -0.00000 -2.94134 D89 -3.13200 -0.00000 0.00000 -0.00000 -0.00000 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00000 0.00000 3.13400 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.007402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727208 5.241089 7.313613 2 9 0 -1.081359 8.017138 3.886893 3 9 0 3.942449 9.708330 4.066151 4 8 0 3.113869 5.632730 4.849608 5 1 0 3.282129 5.418397 3.910317 6 7 0 5.206250 7.486946 0.927402 7 7 0 4.349418 6.049174 2.434146 8 7 0 4.957289 7.084205 3.061990 9 7 0 2.067184 7.504671 8.473889 10 7 0 -0.540574 9.411107 15.373823 11 6 0 4.522826 6.339688 1.157284 12 6 0 5.457089 7.928639 2.149187 13 6 0 4.960865 7.154023 4.513248 14 6 0 3.562652 6.916479 5.053998 15 6 0 2.450274 8.030524 4.955647 16 6 0 1.092424 7.559615 4.617337 17 6 0 0.153113 8.435552 4.211292 18 6 0 0.395682 9.854131 4.353571 19 6 0 1.685393 10.264652 4.333166 20 6 0 2.693468 9.394604 4.472767 21 6 0 3.119544 7.537865 6.307040 22 6 0 2.338260 6.871695 7.369262 23 6 0 1.066919 5.465430 8.879549 24 6 0 1.346003 6.720202 9.346119 25 6 0 0.942465 7.281830 10.650002 26 6 0 0.409306 6.470508 11.659567 27 6 0 0.024140 7.012983 12.874865 28 6 0 0.174532 8.386491 13.099249 29 6 0 0.712707 9.206916 12.101776 30 6 0 1.092263 8.653150 10.889197 31 6 0 -0.220859 8.953117 14.357199 32 1 0 4.143349 5.700719 0.373296 33 1 0 5.982901 8.833422 2.414369 34 1 0 0.856109 6.508072 4.713484 35 1 0 -0.443184 10.491874 4.627516 36 1 0 3.765445 8.310119 6.711938 37 1 0 0.508857 4.673440 9.356968 38 1 0 0.301172 5.402504 11.506946 39 1 0 -0.386370 6.377575 13.651151 40 1 0 0.829840 10.270149 12.277755 41 1 0 1.509400 9.282303 10.112203 42 1 0 5.360753 8.120041 4.807268 43 1 0 5.603797 6.363898 4.908951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228471 0.000000 3 F 5.950592 5.303857 0.000000 4 O 2.854389 4.920585 4.232123 0.000000 5 H 3.745883 5.078782 4.343251 0.978016 0.000000 6 N 7.611262 6.969484 4.047652 4.816625 4.108396 7 N 5.598052 5.956231 4.027218 2.744897 1.927710 8 N 5.648611 6.165720 2.987352 2.949670 2.510127 9 N 2.566248 5.587171 5.272654 4.211310 5.162830 10 N 9.354083 11.583832 12.167550 11.763936 12.726616 11 C 6.850021 6.455346 4.488440 4.014748 3.157103 12 C 6.914206 6.766000 3.022612 4.249018 3.759435 13 C 4.685926 6.135614 2.785955 2.416375 2.488790 14 C 3.358817 4.913290 2.985718 1.375207 1.905505 15 C 3.723409 3.689830 2.415123 2.490184 2.933923 16 C 3.612260 2.338420 3.611567 2.802334 3.143167 17 C 4.723004 1.343215 4.000011 4.126662 4.357127 18 C 5.640476 2.402911 3.561380 5.045277 5.310724 19 C 5.841319 3.592408 2.339892 4.874625 5.120016 20 C 5.124038 4.060786 1.350449 3.804004 4.058706 21 C 2.868269 4.871796 3.226402 2.398683 3.203569 22 C 1.742228 5.013255 4.640093 2.912947 3.868754 23 C 1.714196 6.004409 7.031335 4.523099 5.440830 24 C 2.542474 6.113696 6.599129 4.952430 5.915338 25 C 3.988977 7.097618 7.631179 6.409298 7.373585 26 C 4.704854 8.064031 8.979228 7.375098 8.331321 27 C 6.080097 9.111207 10.010568 8.709551 9.670590 28 C 6.765940 9.304901 9.876300 9.180386 10.144122 29 C 6.299484 8.492264 8.674901 8.434117 9.383751 30 C 4.982983 7.359444 7.469332 7.048864 7.997744 31 C 8.196720 10.547219 11.126956 10.608472 11.571625 32 H 7.363220 6.708854 5.453300 4.593672 3.651291 33 H 7.417437 7.262121 2.767181 4.940259 4.603740 34 H 3.020717 2.591199 4.492903 2.425332 2.778136 35 H 6.284622 2.660848 4.490306 6.026047 6.335022 36 H 3.733011 5.617671 2.997751 3.325844 4.055210 37 H 2.445793 6.605363 8.070465 5.293640 6.157272 38 H 4.432119 8.173917 9.336191 7.230797 8.160584 39 H 6.776666 9.925317 11.031991 9.501244 10.452835 40 H 7.123161 8.895803 8.799683 9.049852 9.978338 41 H 4.920463 6.860551 6.531154 6.602167 7.519024 42 H 5.269989 6.508339 2.254662 3.352163 3.524780 43 H 4.697983 6.961976 3.828265 2.595741 2.698404 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186469 1.354617 0.000000 9 N 8.173342 6.618577 6.149646 0.000000 10 N 15.666125 14.235514 13.682916 7.618660 0.000000 11 C 1.355033 1.320926 2.090686 7.805131 15.400702 12 C 1.323167 2.200120 1.340179 7.188398 14.596598 13 C 3.609618 2.432535 1.452941 4.917624 12.381936 14 C 4.478352 2.869641 2.437466 3.778631 11.382373 15 C 4.910971 3.726991 3.281247 3.577891 10.926554 16 C 5.526704 4.201876 4.193125 3.978212 11.036155 17 C 6.100654 5.144125 5.121244 4.764445 11.226531 18 C 6.362685 5.813254 5.490804 5.029006 11.068822 19 C 5.631280 5.336063 4.736712 4.990877 11.295113 20 C 4.745824 4.253240 3.528898 4.469123 11.370679 21 C 5.770394 4.327597 3.756789 2.409107 9.955504 22 C 7.078239 5.392278 5.045500 1.301669 8.877460 23 C 9.190062 7.256637 7.183273 2.307292 7.767110 24 C 9.293234 7.566119 7.257008 1.377055 6.865374 25 C 10.618422 8.979257 8.586955 2.459699 5.389593 26 C 11.799287 10.040438 9.745722 3.737191 4.831676 27 C 13.031530 11.342203 10.983331 4.876923 3.509229 28 C 13.201562 11.689189 11.194520 5.074809 2.595169 29 C 12.166218 10.800929 10.209804 4.230107 3.509801 30 C 10.840770 9.427494 8.869340 2.846610 4.832445 31 C 14.558936 13.095018 12.565341 6.476609 1.159956 32 H 2.151139 2.100236 3.131391 8.554783 16.146886 33 H 2.151106 3.228110 2.128626 7.335952 14.520223 34 H 5.849473 4.196329 4.458592 4.074379 11.136480 35 H 7.391654 6.893293 6.574815 5.479044 10.800957 36 H 6.017839 4.873643 4.030568 2.576298 9.735617 37 H 10.051811 8.035423 8.076329 3.350236 7.729770 38 H 11.846158 9.956012 9.789016 4.091130 5.632954 39 H 13.942808 12.180178 11.882102 5.839034 3.491947 40 H 12.479171 11.273895 10.588503 4.862950 3.493082 41 H 10.062335 8.801783 8.150158 2.480961 5.648330 42 H 3.934214 3.308020 2.069235 4.966929 12.171466 43 H 4.155961 2.792342 2.085205 5.149542 12.512088 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054504 3.612656 1.517840 0.000000 15 C 4.645639 4.114309 2.695744 1.577388 0.000000 16 C 5.022732 5.027747 3.891037 2.589657 1.476471 17 C 5.728351 5.713265 4.984774 3.826577 2.448481 18 C 6.292923 5.846766 5.306315 4.376082 2.812364 19 C 5.791597 4.944938 4.520748 3.905633 2.442101 20 C 4.865335 3.896880 3.187935 2.689687 1.467322 21 C 5.470358 4.785872 2.599132 1.467167 1.586473 22 C 6.606363 6.171986 3.887748 2.619464 2.679733 23 C 8.505351 8.404688 6.089232 4.792606 4.887779 24 C 8.791702 8.375989 6.050791 4.834704 4.713025 25 C 10.189127 9.646971 7.336459 6.189840 5.937989 26 C 11.279898 10.865247 8.500221 7.333214 7.179257 27 C 12.569535 12.058007 9.711220 8.584658 8.344791 28 C 12.872746 12.166302 9.906936 8.852477 8.463094 29 C 11.938170 11.099422 8.935713 7.939739 7.447831 30 C 10.575018 9.796142 7.606983 6.570267 6.118732 31 C 14.267807 13.502748 11.269001 10.247556 9.817093 32 H 1.080241 3.137408 4.463141 4.870755 5.412248 33 H 3.151316 1.079551 2.875800 4.062008 4.425177 34 H 5.110746 5.455516 4.160093 2.758283 2.217626 35 H 7.344686 6.893875 6.352799 5.386285 3.812875 36 H 5.942256 4.881176 2.756778 2.175344 2.211878 37 H 9.280256 9.329171 7.031024 5.733450 5.866067 38 H 11.216781 10.978730 8.584427 7.387146 7.378662 39 H 13.423798 12.994114 10.615888 9.476088 9.294654 40 H 12.359270 11.379016 9.330765 8.420097 7.826557 41 H 9.895973 8.990344 6.913066 5.949656 5.389088 42 H 4.146584 2.666704 1.086070 2.177752 2.915633 43 H 3.904368 3.175883 1.092814 2.119589 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783809 2.389214 1.353624 0.000000 20 C 2.439555 2.727921 2.346315 1.338913 0.000000 21 C 2.639088 3.741352 4.074378 3.659008 2.644538 22 C 3.098134 4.146479 4.665075 4.599595 3.857581 23 C 4.748970 5.607967 6.340011 6.639627 6.124035 24 C 4.809398 5.543633 5.970776 6.148823 5.719935 25 C 6.040919 6.588713 6.823544 7.025069 6.759295 26 C 7.158618 7.707388 8.051501 8.348657 8.088129 27 C 8.344269 8.780537 8.990140 9.289443 9.131960 28 C 8.571411 8.888118 8.870725 9.091447 9.043093 29 C 7.672980 7.947822 7.781650 7.900394 7.884188 30 C 6.366479 6.747131 6.681467 6.777189 6.654637 31 C 9.926303 10.165980 10.063028 10.287622 10.314563 32 H 5.547568 6.175072 6.865743 6.523159 5.705489 33 H 5.512931 6.113400 6.001614 4.919225 3.920751 34 H 1.082050 2.112245 3.396711 3.865780 3.430147 35 H 3.310037 2.181117 1.088788 2.160813 3.326641 36 H 3.477880 4.395214 4.393310 3.715559 2.709083 37 H 5.579844 6.384201 7.203218 7.608185 7.135639 38 H 7.262639 7.902397 8.425954 8.776086 8.434431 39 H 9.230052 9.676634 9.957060 10.306621 10.140543 40 H 8.130065 8.300092 7.946966 7.990526 8.072022 41 H 5.773654 6.113694 5.893149 5.864576 5.763495 42 H 4.309150 5.251118 5.278716 4.281635 2.975031 43 H 4.676245 5.872686 6.294017 5.558895 4.224388 21 22 23 24 25 21 C 0.000000 22 C 1.477330 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864827 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721073 3.028388 2.508343 1.400615 27 C 7.279653 5.973841 4.409632 3.779562 2.421903 28 C 7.451668 6.309443 5.209109 4.270228 2.794424 29 C 6.492885 5.521989 4.950447 3.765428 2.422063 30 C 5.133215 4.137153 3.768407 2.486315 1.400062 31 C 8.829852 7.727397 6.620195 5.705426 4.229637 32 H 6.295443 7.319363 9.048543 9.453891 10.879166 33 H 5.003016 6.456217 8.792542 8.603236 9.779523 34 H 2.953478 3.063030 4.299726 4.663294 5.987354 35 H 4.923414 5.325345 6.754653 6.300153 6.963817 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943409 38 H 6.288244 4.840318 2.737434 2.738097 2.162747 39 H 8.220321 6.865122 5.070724 4.653151 3.404464 40 H 6.953960 6.157770 5.889765 4.632822 3.404749 41 H 4.484963 3.744565 4.035312 2.679169 2.147681 42 H 2.758852 4.154232 6.485942 6.219239 7.373019 43 H 3.082916 4.120040 6.095586 6.159889 7.451865 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788173 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912832 13.227969 13.598337 12.712984 11.340642 33 H 11.050882 12.175500 12.169780 11.034504 9.786396 34 H 6.960540 8.219201 8.620560 7.867095 6.541909 35 H 8.145420 8.963250 8.751256 7.671491 6.704265 36 H 6.255147 7.325408 7.327908 6.258898 4.971224 37 H 2.922555 4.252531 5.282347 5.303577 4.304206 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408052 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736074 9.783907 8.717538 7.449435 43 H 8.518505 9.747291 10.032387 9.151079 7.833133 31 32 33 34 35 31 C 0.000000 32 H 15.005797 0.000000 33 H 13.458534 4.166984 0.000000 34 H 10.006965 5.504089 6.080886 0.000000 35 H 9.853118 7.879711 6.995931 4.191209 0.000000 36 H 8.646044 6.865141 4.864160 3.963008 5.178555 37 H 6.621966 9.745317 9.770890 5.004838 7.558325 38 H 4.582937 11.781742 11.257362 6.905170 8.589664 39 H 2.675690 14.045566 13.147778 9.024560 9.917494 40 H 2.676309 13.174794 11.220722 8.448202 7.758603 41 H 4.595884 10.705687 8.914614 6.104860 5.946213 42 H 11.092772 5.195700 2.573314 4.785296 6.272446 43 H 11.397371 4.810913 3.530610 4.753897 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591473 2.279709 0.000000 39 H 8.314143 4.705902 2.453791 0.000000 40 H 6.590737 6.321170 4.956572 4.303199 0.000000 41 H 4.194840 4.776305 4.296273 4.955355 2.475330 42 H 2.491767 7.491310 8.824401 10.690177 8.997795 43 H 3.227705 6.971436 8.519135 10.597564 9.609826 41 42 43 41 H 0.000000 42 H 6.657785 0.000000 43 H 7.235676 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258677 0.0643700 0.0619622 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8799312936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8457830976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= 0.000006 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2280 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2743 1275. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 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 0.000001336 -0.000000257 -0.000000141 2 9 -0.000000233 -0.000001652 0.000000020 3 9 -0.000001250 0.000001141 0.000000021 4 8 0.000001041 0.000000611 -0.000000097 5 1 0.000001212 0.000000830 -0.000000072 6 7 -0.000000115 0.000002070 0.000000080 7 7 0.000001021 0.000001254 -0.000000073 8 7 0.000000243 0.000001963 -0.000000008 9 7 0.000000161 -0.000000175 0.000000048 10 7 -0.000000972 -0.000001993 0.000000093 11 6 0.000000808 0.000001648 -0.000000214 12 6 -0.000000259 0.000002042 -0.000000075 13 6 0.000000271 0.000001685 -0.000000028 14 6 0.000000322 0.000000785 -0.000000028 15 6 -0.000000295 0.000000217 0.000000030 16 6 0.000000014 -0.000000472 -0.000000027 17 6 -0.000000512 -0.000001023 0.000000077 18 6 -0.000001292 -0.000000831 0.000000107 19 6 -0.000001557 -0.000000130 0.000000104 20 6 -0.000000887 0.000000492 0.000000215 21 6 0.000000001 0.000000620 0.000000001 22 6 0.000000312 0.000000104 -0.000000064 23 6 0.000001147 -0.000000707 -0.000000108 24 6 0.000000555 -0.000000596 -0.000000069 25 6 0.000000231 -0.000000886 0.000000016 26 6 0.000000669 -0.000001233 -0.000000047 27 6 0.000000351 -0.000001550 -0.000000022 28 6 -0.000000398 -0.000001470 0.000000036 29 6 -0.000000856 -0.000001062 0.000000051 30 6 -0.000000588 -0.000000800 0.000000049 31 6 -0.000000797 -0.000001644 0.000000143 32 1 0.000001041 0.000001437 -0.000000089 33 1 -0.000000788 0.000002365 0.000000044 34 1 0.000000604 -0.000000620 -0.000000070 35 1 -0.000001627 -0.000001343 0.000000185 36 1 -0.000000404 0.000000922 0.000000042 37 1 0.000001627 -0.000001047 -0.000000154 38 1 0.000001236 -0.000001281 -0.000000113 39 1 0.000000700 -0.000001774 -0.000000050 40 1 -0.000001494 -0.000001017 0.000000149 41 1 -0.000000948 -0.000000534 0.000000092 42 1 -0.000000310 0.000001888 0.000000023 43 1 0.000000680 0.000002023 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002365 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000056 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= 1.55D-11 DEPred=-5.01D-12 R=-3.09D+00 Trust test=-3.09D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.37942535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00000 0.00000 -0.00000 -0.00000 3.29233 R2 3.23936 0.00000 0.00000 -0.00000 -0.00000 3.23936 R3 2.53831 -0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 -0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 -0.00000 0.00000 -0.00000 -0.00000 1.84818 R6 2.59876 -0.00000 0.00000 0.00000 0.00000 2.59876 R7 2.56064 -0.00000 0.00000 -0.00000 -0.00000 2.56064 R8 2.50042 -0.00000 0.00000 -0.00000 -0.00000 2.50042 R9 2.55985 0.00000 0.00000 0.00000 0.00000 2.55985 R10 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R11 2.53257 -0.00000 0.00000 0.00000 0.00000 2.53257 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45980 -0.00000 0.00000 0.00000 0.00000 2.45980 R14 2.60226 -0.00000 0.00000 -0.00000 -0.00000 2.60226 R15 2.19200 -0.00000 0.00000 -0.00000 -0.00000 2.19200 R16 2.04136 -0.00000 0.00000 -0.00000 -0.00000 2.04136 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86830 0.00000 0.00000 0.00000 0.00000 2.86830 R19 2.05238 -0.00000 0.00000 -0.00000 -0.00000 2.05238 R20 2.06512 0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 0.00000 0.00000 -0.00000 -0.00000 2.98083 R22 2.77254 -0.00000 0.00000 0.00000 0.00000 2.77254 R23 2.79012 0.00000 0.00000 0.00000 0.00000 2.79013 R24 2.77284 0.00000 0.00000 0.00000 0.00000 2.77284 R25 2.99800 0.00000 0.00000 0.00000 0.00000 2.99800 R26 2.54549 0.00000 0.00000 -0.00000 -0.00000 2.54549 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R29 2.55798 -0.00000 0.00000 -0.00000 -0.00000 2.55798 R30 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R31 2.53018 0.00000 0.00000 -0.00000 -0.00000 2.53018 R32 2.79175 -0.00000 0.00000 -0.00000 -0.00000 2.79175 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58418 0.00000 0.00000 -0.00000 -0.00000 2.58418 R35 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R36 2.78911 0.00000 0.00000 0.00000 0.00000 2.78911 R37 2.64678 -0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 0.00000 0.00000 0.00000 0.00000 2.64573 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R41 2.64527 0.00000 0.00000 0.00000 0.00000 2.64527 R42 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 0.00000 0.00000 0.00000 0.00000 2.64405 R44 2.71216 0.00000 0.00000 0.00000 0.00000 2.71216 R45 2.61921 0.00000 0.00000 -0.00000 -0.00000 2.61921 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55423 -0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A3 1.79424 0.00000 0.00000 0.00000 0.00000 1.79424 A4 1.79371 -0.00000 0.00000 0.00000 0.00000 1.79371 A5 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A6 2.09528 0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 1.28509 D78 -1.87336 -0.00000 0.00000 -0.00001 -0.00001 -1.87337 D79 -2.66926 -0.00000 0.00000 -0.00000 -0.00000 -2.66927 D80 0.45547 -0.00000 0.00000 -0.00001 -0.00001 0.45546 D81 0.00735 0.00000 0.00000 0.00000 0.00000 0.00735 D82 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D83 -3.12200 0.00000 0.00000 0.00000 0.00000 -3.12200 D84 0.00946 -0.00000 0.00000 -0.00000 -0.00000 0.00946 D85 -2.95250 -0.00000 0.00000 0.00000 0.00000 -2.95250 D86 0.18970 0.00000 0.00000 0.00000 0.00000 0.18970 D87 0.19964 0.00000 0.00000 0.00000 0.00000 0.19965 D88 -2.94134 0.00000 0.00000 0.00001 0.00001 -2.94134 D89 -3.13200 0.00000 0.00000 0.00000 0.00000 -3.13200 D90 0.02181 0.00000 0.00000 0.00000 0.00000 0.02181 D91 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D92 -3.12038 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13399 D94 -0.00639 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D95 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D98 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D99 3.12475 0.00000 0.00000 0.00000 0.00000 3.12475 D100 -0.01063 0.00000 0.00000 0.00000 0.00000 -0.01063 D101 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D102 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D103 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D104 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D105 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.264461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727201 5.241095 7.313609 2 9 0 -1.081359 8.017145 3.886890 3 9 0 3.942448 9.708332 4.066144 4 8 0 3.113866 5.632733 4.849609 5 1 0 3.282133 5.418396 3.910321 6 7 0 5.206242 7.486938 0.927401 7 7 0 4.349436 6.049157 2.434151 8 7 0 4.957291 7.084201 3.061991 9 7 0 2.067188 7.504673 8.473891 10 7 0 -0.540580 9.411100 15.373825 11 6 0 4.522838 6.339669 1.157288 12 6 0 5.457076 7.928640 2.149184 13 6 0 4.960865 7.154025 4.513249 14 6 0 3.562651 6.916483 5.053997 15 6 0 2.450274 8.030528 4.955645 16 6 0 1.092424 7.559620 4.617333 17 6 0 0.153113 8.435559 4.211290 18 6 0 0.395682 9.854137 4.353571 19 6 0 1.685393 10.264657 4.333166 20 6 0 2.693469 9.394609 4.472765 21 6 0 3.119542 7.537870 6.307039 22 6 0 2.338258 6.871699 7.369261 23 6 0 1.066915 5.465434 8.879546 24 6 0 1.346006 6.720203 9.346120 25 6 0 0.942470 7.281830 10.650004 26 6 0 0.409310 6.470506 11.659567 27 6 0 0.024142 7.012979 12.874866 28 6 0 0.174532 8.386487 13.099251 29 6 0 0.712709 9.206913 12.101780 30 6 0 1.092267 8.653150 10.889202 31 6 0 -0.220862 8.953112 14.357201 32 1 0 4.143369 5.700692 0.373302 33 1 0 5.982873 8.833431 2.414362 34 1 0 0.856108 6.508077 4.713477 35 1 0 -0.443183 10.491881 4.627519 36 1 0 3.765443 8.310124 6.711937 37 1 0 0.508850 4.673445 9.356963 38 1 0 0.301176 5.402502 11.506945 39 1 0 -0.386369 6.377570 13.651150 40 1 0 0.829840 10.270147 12.277761 41 1 0 1.509404 9.282303 10.112208 42 1 0 5.360751 8.120044 4.807265 43 1 0 5.603797 6.363901 4.908955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950593 5.303855 0.000000 4 O 2.854386 4.920586 4.232124 0.000000 5 H 3.745880 5.078790 4.343253 0.978016 0.000000 6 N 7.611254 6.969478 4.047650 4.816619 4.108390 7 N 5.598052 5.956254 4.027233 2.744900 1.927711 8 N 5.648608 6.165723 2.987356 2.949669 2.510124 9 N 2.566248 5.587178 5.272661 4.211308 5.162830 10 N 9.354082 11.583835 12.167561 11.763935 12.726616 11 C 6.850017 6.455360 4.488450 4.014746 3.157100 12 C 6.914199 6.765988 3.022605 4.249013 3.759428 13 C 4.685925 6.135615 2.785958 2.416375 2.488789 14 C 3.358815 4.913291 2.985720 1.375207 1.905505 15 C 3.723407 3.689830 2.415124 2.490184 2.933926 16 C 3.612257 2.338420 3.611566 2.802334 3.143172 17 C 4.723000 1.343215 4.000010 4.126662 4.357134 18 C 5.640472 2.402911 3.561379 5.045278 5.310731 19 C 5.841315 3.592407 2.339892 4.874625 5.120021 20 C 5.124036 4.060786 1.350449 3.804005 4.058711 21 C 2.868269 4.871796 3.226406 2.398683 3.203570 22 C 1.742228 5.013256 4.640096 2.912946 3.868754 23 C 1.714196 6.004409 7.031338 4.523096 5.440828 24 C 2.542474 6.113703 6.599134 4.952427 5.915336 25 C 3.988977 7.097626 7.631186 6.409296 7.373584 26 C 4.704853 8.064038 8.979235 7.375095 8.331319 27 C 6.080096 9.111213 10.010576 8.709548 9.670588 28 C 6.765939 9.304906 9.876310 9.180384 10.144121 29 C 6.299483 8.492270 8.674911 8.434116 9.383752 30 C 4.982983 7.359451 7.469341 7.048863 7.997745 31 C 8.196719 10.547223 11.126966 10.608470 11.571625 32 H 7.363216 6.708878 5.453313 4.593671 3.651290 33 H 7.417428 7.262096 2.767159 4.940252 4.603733 34 H 3.020717 2.591200 4.492902 2.425331 2.778140 35 H 6.284616 2.660849 4.490306 6.026046 6.335029 36 H 3.733011 5.617670 2.997756 3.325844 4.055210 37 H 2.445793 6.605362 8.070468 5.293637 6.157269 38 H 4.432118 8.173923 9.336196 7.230793 8.160580 39 H 6.776665 9.925322 11.031998 9.501241 10.452832 40 H 7.123161 8.895809 8.799694 9.049852 9.978340 41 H 4.920463 6.860559 6.531164 6.602168 7.519026 42 H 5.269990 6.508338 2.254663 3.352164 3.524779 43 H 4.697983 6.961978 3.828267 2.595743 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173340 6.618583 6.149647 0.000000 10 N 15.666127 14.235521 13.682920 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805135 15.400708 12 C 1.323167 2.200120 1.340179 7.188394 14.596599 13 C 3.609618 2.432534 1.452941 4.917622 12.381938 14 C 4.478349 2.869648 2.437466 3.778630 11.382375 15 C 4.910967 3.727006 3.281249 3.577895 10.926558 16 C 5.526697 4.201894 4.193127 3.978219 11.036159 17 C 6.100650 5.144149 5.121249 4.764451 11.226534 18 C 6.362685 5.813280 5.490811 5.029011 11.068823 19 C 5.631282 5.336087 4.736719 4.990880 11.295117 20 C 4.745824 4.253260 3.528904 4.469127 11.370684 21 C 5.770391 4.327605 3.756790 2.409107 9.955506 22 C 7.078235 5.392283 5.045499 1.301669 8.877461 23 C 9.190055 7.256638 7.183271 2.307292 7.767108 24 C 9.293231 7.566122 7.257007 1.377055 6.865374 25 C 10.618420 8.979262 8.586955 2.459699 5.389593 26 C 11.799283 10.040439 9.745721 3.737191 4.831676 27 C 13.031528 11.342206 10.983330 4.876923 3.509229 28 C 13.201562 11.689195 11.194522 5.074810 2.595169 29 C 12.166219 10.800937 10.209807 4.230108 3.509801 30 C 10.840771 9.427502 8.869343 2.846611 4.832445 31 C 14.558937 13.095025 12.565344 6.476611 1.159956 32 H 2.151139 2.100236 3.131391 8.554789 16.146894 33 H 2.151105 3.228110 2.128626 7.335944 14.520221 34 H 5.849462 4.196340 4.458590 4.074387 11.136485 35 H 7.391654 6.893320 6.574822 5.479046 10.800956 36 H 6.017840 4.873650 4.030570 2.576296 9.735619 37 H 10.051803 8.035422 8.076326 3.350236 7.729767 38 H 11.846151 9.956011 9.789013 4.091129 5.632954 39 H 13.942805 12.180180 11.882101 5.839034 3.491947 40 H 12.479175 11.273906 10.588508 4.862952 3.493083 41 H 10.062337 8.801794 8.150162 2.480963 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171471 43 H 4.155964 2.792336 2.085204 5.149537 12.512086 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612652 1.517840 0.000000 15 C 4.645647 4.114300 2.695744 1.577388 0.000000 16 C 5.022741 5.027736 3.891038 2.589657 1.476471 17 C 5.728366 5.713255 4.984775 3.826578 2.448481 18 C 6.292942 5.846758 5.306316 4.376083 2.812364 19 C 5.791616 4.944932 4.520749 3.905632 2.442101 20 C 4.865350 3.896873 3.187936 2.689687 1.467322 21 C 5.470362 4.785867 2.599133 1.467167 1.586473 22 C 6.606364 6.171981 3.887747 2.619463 2.679734 23 C 8.505349 8.404681 6.089231 4.792605 4.887779 24 C 8.791703 8.375984 6.050789 4.834703 4.713028 25 C 10.189130 9.646968 7.336457 6.189840 5.937992 26 C 11.279898 10.865242 8.500219 7.333212 7.179260 27 C 12.569536 12.058004 9.711219 8.584657 8.344794 28 C 12.872750 12.166301 9.906936 8.852478 8.463098 29 C 11.938177 11.099422 8.935714 7.939740 7.447836 30 C 10.575025 9.796141 7.606983 6.570267 6.118737 31 C 14.267812 13.502748 11.269002 10.247557 9.817097 32 H 1.080241 3.137408 4.463141 4.870758 5.412261 33 H 3.151315 1.079551 2.875801 4.062000 4.425159 34 H 5.110748 5.455502 4.160092 2.758283 2.217626 35 H 7.344707 6.893868 6.352800 5.386284 3.812875 36 H 5.942260 4.881175 2.756778 2.175344 2.211878 37 H 9.280252 9.329165 7.031023 5.733448 5.866066 38 H 11.216778 10.978724 8.584423 7.387143 7.378664 39 H 13.423798 12.994111 10.615886 9.476087 9.294656 40 H 12.359279 11.379017 9.330768 8.420099 7.826562 41 H 9.895983 8.990344 6.913067 5.949658 5.389093 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904365 3.175889 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074376 3.659006 2.644538 22 C 3.098136 4.146479 4.665074 4.599594 3.857581 23 C 4.748971 5.607966 6.340009 6.639625 6.124035 24 C 4.809403 5.543637 5.970779 6.148825 5.719938 25 C 6.040926 6.588719 6.823548 7.025072 6.759299 26 C 7.158623 7.707392 8.051504 8.348660 8.088132 27 C 8.344273 8.780541 8.990143 9.289446 9.131964 28 C 8.571416 8.888122 8.870728 9.091451 9.043098 29 C 7.672986 7.947827 7.781654 7.900399 7.884193 30 C 6.366486 6.747137 6.681472 6.777194 6.654643 31 C 9.926307 10.165983 10.063030 10.287625 10.314568 32 H 5.547583 6.175095 6.865771 6.523185 5.705508 33 H 5.512910 6.113376 6.001590 4.919202 3.920730 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395213 4.393308 3.715556 2.709082 37 H 5.579844 6.384199 7.203215 7.608183 7.135639 38 H 7.262643 7.902400 8.425956 8.776088 8.434434 39 H 9.230056 9.676638 9.957063 10.306623 10.140547 40 H 8.130071 8.300097 7.946970 7.990531 8.072028 41 H 5.773662 6.113700 5.893154 5.864582 5.763501 42 H 4.309150 5.251118 5.278715 4.281634 2.975030 43 H 4.676246 5.872687 6.294018 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028387 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521990 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829854 7.727398 6.620194 5.705426 4.229637 32 H 6.295449 7.319366 9.048541 9.453893 10.879171 33 H 5.003007 6.456209 8.792534 8.603228 9.779516 34 H 2.953480 3.063034 4.299730 4.663302 5.987363 35 H 4.923411 5.325342 6.754650 6.300154 6.963820 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288243 4.840318 2.737433 2.738096 2.162747 39 H 8.220321 6.865122 5.070723 4.653150 3.404464 40 H 6.953962 6.157771 5.889764 4.632822 3.404749 41 H 4.484964 3.744566 4.035312 2.679169 2.147681 42 H 2.758853 4.154233 6.485943 6.219239 7.373019 43 H 3.082915 4.120037 6.095583 6.159883 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912833 13.227971 13.598343 12.712993 11.340651 33 H 11.050875 12.175494 12.169776 11.034500 9.786390 34 H 6.960547 8.219207 8.620567 7.867103 6.541918 35 H 8.145422 8.963251 8.751257 7.671493 6.704268 36 H 6.255147 7.325408 7.327909 6.258899 4.971225 37 H 2.922554 4.252529 5.282345 5.303575 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736075 9.783910 8.717541 7.449437 43 H 8.518499 9.747286 10.032383 9.151075 7.833129 31 32 33 34 35 31 C 0.000000 32 H 15.005804 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006971 5.504096 6.080865 0.000000 35 H 9.853118 7.879740 6.995907 4.191210 0.000000 36 H 8.646047 6.865147 4.864154 3.963009 5.178551 37 H 6.621964 9.745313 9.770881 5.004840 7.558320 38 H 4.582937 11.781739 11.257354 6.905176 8.589665 39 H 2.675690 14.045567 13.147772 9.024566 9.917495 40 H 2.676309 13.174806 11.220719 8.448210 7.758605 41 H 4.595884 10.705699 8.914609 6.104869 5.946216 42 H 11.092776 5.195701 2.573314 4.785295 6.272445 43 H 11.397369 4.810908 3.530619 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591473 2.279709 0.000000 39 H 8.314144 4.705901 2.453791 0.000000 40 H 6.590739 6.321168 4.956572 4.303199 0.000000 41 H 4.194841 4.776304 4.296273 4.955355 2.475330 42 H 2.491769 7.491311 8.824400 10.690178 8.997799 43 H 3.227704 6.971434 8.519128 10.597559 9.609823 41 42 43 41 H 0.000000 42 H 6.657788 0.000000 43 H 7.235673 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8796103658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8454621801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-99073.chk" B after Tr= -0.000009 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2120. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3448 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2120. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2962 868. Error on total polarization charges = 0.00987 SCF Done: E(RwB97XD) = -1754.31461793 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001262 -0.000000256 -0.000000094 2 9 -0.000000265 -0.000001670 0.000000046 3 9 -0.000001120 0.000001171 0.000000203 4 8 0.000001165 0.000000720 -0.000000146 5 1 0.000001219 0.000000758 -0.000000137 6 7 0.000000287 0.000001948 -0.000000148 7 7 0.000000591 0.000001652 -0.000000118 8 7 0.000000242 0.000001563 -0.000000140 9 7 -0.000000088 -0.000000086 -0.000000087 10 7 -0.000000999 -0.000001898 0.000000149 11 6 0.000000476 0.000001587 0.000000183 12 6 -0.000000134 0.000002175 0.000000126 13 6 0.000000216 0.000001666 -0.000000043 14 6 0.000000387 0.000000886 -0.000000074 15 6 -0.000000185 0.000000313 0.000000016 16 6 0.000000016 -0.000000473 0.000000039 17 6 -0.000000487 -0.000000975 0.000000035 18 6 -0.000001262 -0.000000869 0.000000152 19 6 -0.000001444 -0.000000166 0.000000187 20 6 -0.000001204 0.000000348 -0.000000076 21 6 0.000000069 0.000000525 -0.000000025 22 6 0.000000546 0.000000031 -0.000000010 23 6 0.000001280 -0.000000745 -0.000000104 24 6 0.000000404 -0.000000568 -0.000000001 25 6 0.000000118 -0.000000859 -0.000000046 26 6 0.000000621 -0.000001225 -0.000000043 27 6 0.000000342 -0.000001390 0.000000001 28 6 -0.000000455 -0.000001385 0.000000089 29 6 -0.000000948 -0.000001139 0.000000186 30 6 -0.000000582 -0.000000820 0.000000074 31 6 -0.000000624 -0.000001865 -0.000000087 32 1 0.000001005 0.000001455 -0.000000140 33 1 -0.000000639 0.000002410 0.000000055 34 1 0.000000584 -0.000000617 -0.000000024 35 1 -0.000001648 -0.000001339 0.000000135 36 1 -0.000000402 0.000000883 0.000000024 37 1 0.000001666 -0.000001064 -0.000000128 38 1 0.000001264 -0.000001295 -0.000000098 39 1 0.000000731 -0.000001784 -0.000000059 40 1 -0.000001457 -0.000001043 0.000000138 41 1 -0.000000913 -0.000000528 0.000000078 42 1 -0.000000316 0.000001917 0.000000008 43 1 0.000000679 0.000002052 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 RMS 0.000000884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000075 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= -4.55D-13 DEPred=-1.26D-11 R= 3.60D-02 Trust test= 3.60D-02 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00531 0.00720 0.00888 0.01158 0.01311 Eigenvalues --- 0.01426 0.01648 0.01669 0.01778 0.01833 Eigenvalues --- 0.01912 0.01961 0.02074 0.02091 0.02116 Eigenvalues --- 0.02140 0.02160 0.02169 0.02203 0.02214 Eigenvalues --- 0.02244 0.02258 0.02327 0.02405 0.02469 Eigenvalues --- 0.02533 0.02608 0.02667 0.02757 0.03043 Eigenvalues --- 0.03569 0.04991 0.05384 0.05519 0.05831 Eigenvalues --- 0.06091 0.06355 0.06837 0.07444 0.08272 Eigenvalues --- 0.08344 0.09139 0.09252 0.10414 0.12816 Eigenvalues --- 0.13375 0.14989 0.15770 0.15876 0.15973 Eigenvalues --- 0.16001 0.16007 0.16020 0.16059 0.16103 Eigenvalues --- 0.16828 0.17927 0.18441 0.20271 0.21450 Eigenvalues --- 0.21980 0.22560 0.22878 0.23188 0.23911 Eigenvalues --- 0.24279 0.24408 0.24612 0.25008 0.25024 Eigenvalues --- 0.25782 0.25937 0.26114 0.27349 0.28479 Eigenvalues --- 0.29319 0.30096 0.30960 0.31326 0.32468 Eigenvalues --- 0.33133 0.33459 0.34428 0.34850 0.35030 Eigenvalues --- 0.35091 0.35243 0.35322 0.35402 0.35426 Eigenvalues --- 0.35489 0.35553 0.35704 0.35796 0.35986 Eigenvalues --- 0.36039 0.36152 0.36765 0.40836 0.41864 Eigenvalues --- 0.42591 0.42944 0.43500 0.45872 0.46643 Eigenvalues --- 0.46806 0.47877 0.48487 0.48689 0.49985 Eigenvalues --- 0.50707 0.51383 0.52091 0.52581 0.54244 Eigenvalues --- 0.54919 0.56964 0.58137 0.58728 0.61372 Eigenvalues --- 0.64825 0.67765 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.09672557D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.30873146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 0.00000 0.00000 0.00000 0.00000 3.29233 R2 3.23936 0.00000 0.00000 0.00000 0.00000 3.23936 R3 2.53831 0.00000 0.00000 -0.00000 -0.00000 2.53831 R4 2.55198 0.00000 0.00000 0.00000 0.00000 2.55198 R5 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 R6 2.59876 -0.00000 0.00000 -0.00000 -0.00000 2.59876 R7 2.56064 0.00000 0.00000 0.00000 0.00000 2.56064 R8 2.50042 0.00000 0.00000 0.00000 0.00000 2.50042 R9 2.55985 -0.00000 0.00000 -0.00000 -0.00000 2.55985 R10 2.49619 -0.00000 0.00000 -0.00000 -0.00000 2.49619 R11 2.53257 0.00000 0.00000 -0.00000 -0.00000 2.53257 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45980 0.00000 0.00000 -0.00000 -0.00000 2.45980 R14 2.60226 0.00000 0.00000 0.00000 0.00000 2.60226 R15 2.19200 0.00000 0.00000 0.00000 0.00000 2.19200 R16 2.04136 0.00000 0.00000 0.00000 0.00000 2.04136 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86830 -0.00000 0.00000 -0.00000 -0.00000 2.86830 R19 2.05238 0.00000 0.00000 0.00000 0.00000 2.05238 R20 2.06512 -0.00000 0.00000 -0.00000 -0.00000 2.06512 R21 2.98083 -0.00000 0.00000 0.00000 0.00000 2.98083 R22 2.77254 0.00000 0.00000 -0.00000 -0.00000 2.77254 R23 2.79013 -0.00000 0.00000 -0.00000 -0.00000 2.79012 R24 2.77284 -0.00000 0.00000 -0.00000 -0.00000 2.77284 R25 2.99800 -0.00000 0.00000 -0.00000 -0.00000 2.99800 R26 2.54549 -0.00000 0.00000 0.00000 0.00000 2.54549 R27 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 R28 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R29 2.55798 0.00000 0.00000 0.00000 0.00000 2.55798 R30 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R31 2.53018 -0.00000 0.00000 0.00000 0.00000 2.53018 R32 2.79175 0.00000 0.00000 0.00000 0.00000 2.79175 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58418 0.00000 0.00000 0.00000 0.00000 2.58418 R35 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R36 2.78911 0.00000 0.00000 -0.00000 -0.00000 2.78911 R37 2.64678 0.00000 0.00000 0.00000 0.00000 2.64678 R38 2.64573 -0.00000 0.00000 -0.00000 -0.00000 2.64573 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R41 2.64527 -0.00000 0.00000 -0.00000 -0.00000 2.64527 R42 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 R43 2.64405 -0.00000 0.00000 -0.00000 -0.00000 2.64405 R44 2.71216 -0.00000 0.00000 -0.00000 -0.00000 2.71216 R45 2.61921 -0.00000 0.00000 0.00000 0.00000 2.61921 R46 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55423 0.00000 0.00000 0.00000 0.00000 1.55423 A2 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A3 1.79424 -0.00000 0.00000 -0.00000 -0.00000 1.79424 A4 1.79371 -0.00000 0.00000 -0.00000 -0.00000 1.79371 A5 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A6 2.09528 -0.00000 0.00000 0.00000 0.00000 2.09528 A7 2.27723 -0.00000 0.00000 -0.00000 -0.00000 2.27722 A8 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A9 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A10 2.15899 -0.00000 0.00000 -0.00000 -0.00000 2.15899 A11 2.12391 -0.00000 0.00000 0.00000 0.00000 2.12391 A12 1.92611 -0.00000 0.00000 -0.00000 -0.00000 1.92611 A13 2.21296 0.00000 0.00000 0.00000 0.00000 2.21296 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A16 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A17 1.90538 0.00000 0.00000 0.00000 0.00000 1.90539 A18 1.96268 0.00000 0.00000 0.00000 0.00000 1.96268 A19 1.87528 -0.00000 0.00000 -0.00000 -0.00000 1.87528 A20 1.90546 -0.00000 0.00000 0.00000 0.00000 1.90546 A21 1.97552 -0.00000 0.00000 -0.00000 -0.00000 1.97552 A22 2.00412 -0.00000 0.00000 0.00000 0.00000 2.00412 A23 2.00836 0.00000 0.00000 0.00000 0.00000 2.00836 A24 2.11400 0.00000 0.00000 -0.00000 -0.00000 2.11400 A25 2.11320 0.00000 0.00000 -0.00000 -0.00000 2.11320 A26 2.02370 -0.00000 0.00000 -0.00000 -0.00000 2.02370 A27 2.16543 0.00000 0.00000 -0.00000 -0.00000 2.16543 A28 1.95360 0.00000 0.00000 0.00000 0.00000 1.95360 A29 2.07614 -0.00000 0.00000 -0.00000 -0.00000 2.07614 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09783 0.00000 0.00000 -0.00000 -0.00000 2.09783 A32 2.08339 -0.00000 0.00000 0.00000 0.00000 2.08339 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10727 -0.00000 0.00000 -0.00000 -0.00000 2.10727 A35 2.07541 0.00000 0.00000 0.00000 0.00000 2.07541 A36 2.08432 -0.00000 0.00000 -0.00000 -0.00000 2.08432 A37 2.04408 0.00000 0.00000 0.00000 0.00000 2.04408 A38 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A39 2.16546 0.00000 0.00000 -0.00000 -0.00000 2.16546 A40 2.11614 0.00000 0.00000 -0.00000 -0.00000 2.11614 A41 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 A42 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A43 2.11020 -0.00000 0.00000 0.00000 0.00000 2.11020 A44 2.19299 -0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02675 0.00000 0.00000 -0.00000 -0.00000 2.02675 A46 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A47 1.92618 0.00000 0.00000 0.00000 0.00000 1.92618 A48 1.94702 -0.00000 0.00000 0.00000 0.00000 1.94702 A49 1.99236 -0.00000 0.00000 -0.00000 -0.00000 1.99236 A50 2.19513 0.00000 0.00000 0.00000 0.00000 2.19513 A51 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A52 1.93173 0.00000 0.00000 0.00000 0.00000 1.93173 A53 2.10231 0.00000 0.00000 -0.00000 -0.00000 2.10231 A54 2.24908 -0.00000 0.00000 -0.00000 -0.00000 2.24908 A55 1.99708 -0.00000 0.00000 -0.00000 -0.00000 1.99708 A56 2.07828 -0.00000 0.00000 -0.00000 -0.00000 2.07828 A57 2.20778 0.00000 0.00000 0.00000 0.00000 2.20778 A58 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A59 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A60 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A61 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A62 2.10259 0.00000 0.00000 0.00000 0.00000 2.10259 A63 2.07306 0.00000 0.00000 -0.00000 -0.00000 2.07306 A64 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A65 2.09898 -0.00000 0.00000 -0.00000 -0.00000 2.09898 A66 2.09565 0.00000 0.00000 0.00000 0.00000 2.09565 A67 2.09716 0.00000 0.00000 -0.00000 -0.00000 2.09716 A68 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A69 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A70 2.08834 0.00000 0.00000 -0.00000 -0.00000 2.08834 A71 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A72 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A73 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A74 2.08003 -0.00000 0.00000 -0.00000 -0.00000 2.08003 A75 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A76 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A77 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D1 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D2 3.13209 -0.00000 0.00000 -0.00000 -0.00000 3.13209 D3 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D4 3.12303 0.00000 0.00000 0.00000 0.00000 3.12303 D5 -0.84906 -0.00000 0.00000 -0.00001 -0.00001 -0.84907 D6 1.67923 0.00000 0.00000 -0.00001 -0.00001 1.67922 D7 2.90127 0.00000 0.00000 -0.00001 -0.00001 2.90126 D8 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D9 3.13452 -0.00000 0.00000 -0.00000 -0.00000 3.13452 D10 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D11 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D12 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D13 3.11779 -0.00000 0.00000 0.00000 0.00000 3.11780 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 3.13557 0.00000 0.00000 -0.00000 -0.00000 3.13557 D18 -3.11954 -0.00000 0.00000 -0.00001 -0.00001 -3.11954 D19 0.02019 0.00000 0.00000 -0.00000 -0.00000 0.02018 D20 -0.84153 0.00000 0.00000 0.00002 0.00002 -0.84151 D21 -2.99564 0.00000 0.00000 0.00002 0.00002 -2.99562 D22 1.21465 0.00000 0.00000 0.00002 0.00002 1.21467 D23 2.27151 0.00000 0.00000 0.00002 0.00002 2.27154 D24 0.11740 0.00000 0.00000 0.00002 0.00002 0.11743 D25 -1.95549 0.00000 0.00000 0.00002 0.00002 -1.95547 D26 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D27 -3.13013 0.00000 0.00000 0.00000 0.00000 -3.13013 D28 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D29 -3.13478 -0.00000 0.00000 -0.00001 -0.00001 -3.13479 D30 1.17766 0.00000 0.00000 0.00000 0.00000 1.17766 D31 -1.30762 0.00000 0.00000 0.00001 0.00001 -1.30761 D32 -2.61340 -0.00000 0.00000 0.00001 0.00001 -2.61339 D33 -2.99416 0.00000 0.00000 0.00000 0.00000 -2.99415 D34 0.80375 0.00000 0.00000 0.00000 0.00000 0.80376 D35 -0.50203 -0.00000 0.00000 0.00001 0.00001 -0.50202 D36 -0.89699 0.00000 0.00000 0.00000 0.00000 -0.89698 D37 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 D38 1.59514 0.00000 0.00000 0.00001 0.00001 1.59515 D39 -0.03266 0.00000 0.00000 0.00000 0.00000 -0.03266 D40 -2.58362 0.00000 0.00000 0.00000 0.00000 -2.58361 D41 2.44270 -0.00000 0.00000 0.00000 0.00000 2.44270 D42 -0.10826 -0.00000 0.00000 0.00000 0.00000 -0.10826 D43 0.08116 0.00000 0.00000 -0.00000 -0.00000 0.08116 D44 2.67814 0.00000 0.00000 -0.00000 -0.00000 2.67814 D45 -2.39967 0.00000 0.00000 -0.00000 -0.00000 -2.39967 D46 0.19731 0.00000 0.00000 -0.00000 -0.00000 0.19731 D47 -2.87510 0.00000 0.00000 0.00000 0.00000 -2.87510 D48 0.28283 0.00000 0.00000 0.00000 0.00000 0.28284 D49 -0.25399 0.00000 0.00000 0.00000 0.00000 -0.25399 D50 2.90395 0.00000 0.00000 0.00000 0.00000 2.90395 D51 2.30980 0.00000 0.00000 0.00000 0.00000 2.30981 D52 -0.81544 0.00000 0.00000 0.00001 0.00001 -0.81544 D53 0.02047 -0.00000 0.00000 -0.00001 -0.00001 0.02046 D54 3.06500 -0.00000 0.00000 -0.00000 -0.00000 3.06499 D55 -2.55090 -0.00000 0.00000 -0.00001 -0.00001 -2.55091 D56 0.49362 -0.00000 0.00000 -0.00000 -0.00000 0.49362 D57 1.17486 -0.00000 0.00000 -0.00001 -0.00001 1.17485 D58 -2.06379 0.00000 0.00000 -0.00000 -0.00000 -2.06380 D59 -0.23622 -0.00000 0.00000 -0.00000 -0.00000 -0.23623 D60 -2.57341 -0.00000 0.00000 -0.00000 -0.00000 -2.57341 D61 2.28089 -0.00000 0.00000 -0.00000 -0.00000 2.28089 D62 -0.05630 -0.00000 0.00000 0.00000 0.00000 -0.05630 D63 3.12890 -0.00000 0.00000 0.00000 0.00000 3.12890 D64 -0.20710 -0.00000 0.00000 -0.00000 -0.00000 -0.20710 D65 -0.02921 -0.00000 0.00000 -0.00000 -0.00000 -0.02921 D66 2.91797 -0.00000 0.00000 -0.00000 -0.00000 2.91797 D67 -2.84937 -0.00000 0.00000 -0.00000 -0.00000 -2.84937 D68 0.46051 -0.00000 0.00000 -0.00000 -0.00000 0.46051 D69 0.48306 -0.00000 0.00000 -0.00000 -0.00000 0.48306 D70 -2.49024 -0.00000 0.00000 -0.00000 -0.00000 -2.49024 D71 -0.25004 0.00000 0.00000 0.00000 0.00000 -0.25004 D72 2.71212 0.00000 0.00000 0.00000 0.00000 2.71212 D73 2.79425 0.00000 0.00000 0.00001 0.00001 2.79425 D74 -0.24736 -0.00000 0.00000 -0.00000 -0.00000 -0.24736 D75 -0.05144 0.00000 0.00000 0.00001 0.00001 -0.05143 D76 3.07329 0.00000 0.00000 0.00001 0.00001 3.07330 D77 1.28509 0.00000 0.00000 0.00001 0.00001 1.28510 D78 -1.87337 0.00000 0.00000 0.00001 0.00001 -1.87336 D79 -2.66927 0.00000 0.00000 0.00001 0.00001 -2.66926 D80 0.45546 0.00000 0.00000 0.00001 0.00001 0.45547 D81 0.00735 -0.00000 0.00000 -0.00000 -0.00000 0.00735 D82 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D83 -3.12200 -0.00000 0.00000 -0.00000 -0.00000 -3.12200 D84 0.00946 0.00000 0.00000 0.00000 0.00000 0.00946 D85 -2.95250 0.00000 0.00000 0.00000 0.00000 -2.95250 D86 0.18970 0.00000 0.00000 -0.00000 -0.00000 0.18970 D87 0.19965 0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94134 -0.00000 0.00000 -0.00001 -0.00001 -2.94135 D89 -3.13200 -0.00000 0.00000 -0.00001 -0.00001 -3.13200 D90 0.02181 -0.00000 0.00000 -0.00000 -0.00000 0.02181 D91 0.00899 -0.00000 0.00000 -0.00000 -0.00000 0.00899 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12038 D93 3.13399 0.00000 0.00000 0.00001 0.00001 3.13400 D94 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D98 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D99 3.12475 -0.00000 0.00000 -0.00000 -0.00000 3.12475 D100 -0.01063 -0.00000 0.00000 -0.00000 -0.00000 -0.01063 D101 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D102 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D103 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D104 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D105 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D106 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D107 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.163358D-11 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7422 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7142 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3432 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3504 -DE/DX = 0.0 ! ! R5 R(4,5) 0.978 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3752 -DE/DX = 0.0 ! ! R7 R(6,11) 1.355 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3232 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3546 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3402 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4529 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3017 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3771 -DE/DX = 0.0 ! ! R15 R(10,31) 1.16 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0802 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5178 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0861 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5774 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4672 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4765 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4673 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5865 -DE/DX = 0.0 ! ! R26 R(16,17) 1.347 -DE/DX = 0.0 ! ! R27 R(16,34) 1.082 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4462 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3536 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3389 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4773 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0851 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3675 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4759 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4006 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4001 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0843 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3998 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0839 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3992 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4352 -DE/DX = 0.0 ! ! R45 R(29,30) 1.386 -DE/DX = 0.0 ! ! R46 R(29,40) 1.084 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0506 -DE/DX = 0.0 ! ! A2 A(5,4,14) 106.9281 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8025 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7718 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4575 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0509 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.4754 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.6888 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6082 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7009 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.6908 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.358 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7932 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.8486 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2467 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.3037 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1705 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4534 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4459 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.1749 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.1888 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.8275 -DE/DX = 0.0 ! ! A23 A(4,14,21) 115.0707 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.1231 -DE/DX = 0.0 ! ! A25 A(13,14,21) 121.0776 -DE/DX = 0.0 ! ! A26 A(14,15,16) 115.9494 -DE/DX = 0.0 ! ! A27 A(14,15,20) 124.07 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.9329 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9539 -DE/DX = 0.0 ! ! A30 A(20,15,21) 119.9401 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.1969 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.3695 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.4269 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.7379 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.9121 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.4227 -DE/DX = 0.0 ! ! A37 A(17,18,19) 117.1173 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.0395 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.0719 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.2458 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.9267 -DE/DX = 0.0 ! ! A42 A(3,20,19) 120.9294 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.9053 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.6491 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.1242 -DE/DX = 0.0 ! ! A46 A(15,21,22) 121.9651 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.3618 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.556 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.154 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7716 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.0681 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.6802 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4536 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8626 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.4242 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0768 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.4965 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.3612 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6295 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.0093 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.749 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4696 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7778 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6644 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2629 -DE/DX = 0.0 ! ! A66 A(28,27,39) 120.0717 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.1585 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8864 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9549 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.6532 -DE/DX = 0.0 ! ! A71 A(28,29,40) 120.0621 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2846 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7638 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.1769 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.0593 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 180.0005 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 179.9894 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.372 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.4556 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4301 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.9366 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -48.648 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 96.2125 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 166.2298 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4542 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.595 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.3999 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4879 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0441 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.6366 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3153 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7328 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.238 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.6552 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.7367 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 1.1564 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.2151 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.6365 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.5952 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.1495 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.7281 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -112.0402 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.2024 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.3433 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1439 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.6102 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.4751 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -74.9205 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -149.7363 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.5524 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 46.052 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -28.7637 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.3934 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 166.2111 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 91.3953 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.8713 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -148.0302 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 139.9562 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -6.2026 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.65 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.446 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.491 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.305 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.7312 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 16.2054 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -14.5525 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 166.384 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 132.3423 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.7212 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 1.1722 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.6112 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -146.1565 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.2824 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 67.3142 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -118.2468 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -13.5347 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.4457 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 130.6854 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -3.2256 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.2726 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.866 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.6739 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.1875 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -163.2571 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 26.3852 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.6774 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -142.6804 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.326 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 155.3932 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 160.0988 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.1727 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -2.9468 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 176.0871 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 73.6307 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -107.3354 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -152.9374 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 26.0965 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4212 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) 179.8411 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -178.8777 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.5421 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -169.1657 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 10.8688 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 11.4387 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -168.5267 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.4505 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.2497 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.5152 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.7847 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.5648 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3663 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.4015 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.6674 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2766 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9209 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.035 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.6093 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0816 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.8983 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.5634 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.2534 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1935 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9092 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.9899 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0926 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0514 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9819 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8457 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0848 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.727201 5.241095 7.313609 2 9 0 -1.081359 8.017145 3.886890 3 9 0 3.942448 9.708332 4.066144 4 8 0 3.113866 5.632733 4.849609 5 1 0 3.282133 5.418396 3.910321 6 7 0 5.206242 7.486938 0.927401 7 7 0 4.349436 6.049157 2.434151 8 7 0 4.957291 7.084201 3.061991 9 7 0 2.067188 7.504673 8.473891 10 7 0 -0.540580 9.411100 15.373825 11 6 0 4.522838 6.339669 1.157288 12 6 0 5.457076 7.928640 2.149184 13 6 0 4.960865 7.154025 4.513249 14 6 0 3.562651 6.916483 5.053997 15 6 0 2.450274 8.030528 4.955645 16 6 0 1.092424 7.559620 4.617333 17 6 0 0.153113 8.435559 4.211290 18 6 0 0.395682 9.854137 4.353571 19 6 0 1.685393 10.264657 4.333166 20 6 0 2.693469 9.394609 4.472765 21 6 0 3.119542 7.537870 6.307039 22 6 0 2.338258 6.871699 7.369261 23 6 0 1.066915 5.465434 8.879546 24 6 0 1.346006 6.720203 9.346120 25 6 0 0.942470 7.281830 10.650004 26 6 0 0.409310 6.470506 11.659567 27 6 0 0.024142 7.012979 12.874866 28 6 0 0.174532 8.386487 13.099251 29 6 0 0.712709 9.206913 12.101780 30 6 0 1.092267 8.653150 10.889202 31 6 0 -0.220862 8.953112 14.357201 32 1 0 4.143369 5.700692 0.373302 33 1 0 5.982873 8.833431 2.414362 34 1 0 0.856108 6.508077 4.713477 35 1 0 -0.443183 10.491881 4.627519 36 1 0 3.765443 8.310124 6.711937 37 1 0 0.508850 4.673445 9.356963 38 1 0 0.301176 5.402502 11.506945 39 1 0 -0.386369 6.377570 13.651150 40 1 0 0.829840 10.270147 12.277761 41 1 0 1.509404 9.282303 10.112208 42 1 0 5.360751 8.120044 4.807265 43 1 0 5.603797 6.363901 4.908955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228467 0.000000 3 F 5.950593 5.303855 0.000000 4 O 2.854386 4.920586 4.232124 0.000000 5 H 3.745880 5.078790 4.343253 0.978016 0.000000 6 N 7.611254 6.969478 4.047650 4.816619 4.108390 7 N 5.598052 5.956254 4.027233 2.744900 1.927711 8 N 5.648608 6.165723 2.987356 2.949669 2.510124 9 N 2.566248 5.587178 5.272661 4.211308 5.162830 10 N 9.354082 11.583835 12.167561 11.763935 12.726616 11 C 6.850017 6.455360 4.488450 4.014746 3.157100 12 C 6.914199 6.765988 3.022605 4.249013 3.759428 13 C 4.685925 6.135615 2.785958 2.416375 2.488789 14 C 3.358815 4.913291 2.985720 1.375207 1.905505 15 C 3.723407 3.689830 2.415124 2.490184 2.933926 16 C 3.612257 2.338420 3.611566 2.802334 3.143172 17 C 4.723000 1.343215 4.000010 4.126662 4.357134 18 C 5.640472 2.402911 3.561379 5.045278 5.310731 19 C 5.841315 3.592407 2.339892 4.874625 5.120021 20 C 5.124036 4.060786 1.350449 3.804005 4.058711 21 C 2.868269 4.871796 3.226406 2.398683 3.203570 22 C 1.742228 5.013256 4.640096 2.912946 3.868754 23 C 1.714196 6.004409 7.031338 4.523096 5.440828 24 C 2.542474 6.113703 6.599134 4.952427 5.915336 25 C 3.988977 7.097626 7.631186 6.409296 7.373584 26 C 4.704853 8.064038 8.979235 7.375095 8.331319 27 C 6.080096 9.111213 10.010576 8.709548 9.670588 28 C 6.765939 9.304906 9.876310 9.180384 10.144121 29 C 6.299483 8.492270 8.674911 8.434116 9.383752 30 C 4.982983 7.359451 7.469341 7.048863 7.997745 31 C 8.196719 10.547223 11.126966 10.608470 11.571625 32 H 7.363216 6.708878 5.453313 4.593671 3.651290 33 H 7.417428 7.262096 2.767159 4.940252 4.603733 34 H 3.020717 2.591200 4.492902 2.425331 2.778140 35 H 6.284616 2.660849 4.490306 6.026046 6.335029 36 H 3.733011 5.617670 2.997756 3.325844 4.055210 37 H 2.445793 6.605362 8.070468 5.293637 6.157269 38 H 4.432118 8.173923 9.336196 7.230793 8.160580 39 H 6.776665 9.925322 11.031998 9.501241 10.452832 40 H 7.123161 8.895809 8.799694 9.049852 9.978340 41 H 4.920463 6.860559 6.531164 6.602168 7.519026 42 H 5.269990 6.508338 2.254663 3.352164 3.524779 43 H 4.697983 6.961978 3.828267 2.595743 2.698402 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186470 1.354617 0.000000 9 N 8.173340 6.618583 6.149647 0.000000 10 N 15.666127 14.235521 13.682920 7.618662 0.000000 11 C 1.355033 1.320926 2.090687 7.805135 15.400708 12 C 1.323167 2.200120 1.340179 7.188394 14.596599 13 C 3.609618 2.432534 1.452941 4.917622 12.381938 14 C 4.478349 2.869648 2.437466 3.778630 11.382375 15 C 4.910967 3.727006 3.281249 3.577895 10.926558 16 C 5.526697 4.201894 4.193127 3.978219 11.036159 17 C 6.100650 5.144149 5.121249 4.764451 11.226534 18 C 6.362685 5.813280 5.490811 5.029011 11.068823 19 C 5.631282 5.336087 4.736719 4.990880 11.295117 20 C 4.745824 4.253260 3.528904 4.469127 11.370684 21 C 5.770391 4.327605 3.756790 2.409107 9.955506 22 C 7.078235 5.392283 5.045499 1.301669 8.877461 23 C 9.190055 7.256638 7.183271 2.307292 7.767108 24 C 9.293231 7.566122 7.257007 1.377055 6.865374 25 C 10.618420 8.979262 8.586955 2.459699 5.389593 26 C 11.799283 10.040439 9.745721 3.737191 4.831676 27 C 13.031528 11.342206 10.983330 4.876923 3.509229 28 C 13.201562 11.689195 11.194522 5.074810 2.595169 29 C 12.166219 10.800937 10.209807 4.230108 3.509801 30 C 10.840771 9.427502 8.869343 2.846611 4.832445 31 C 14.558937 13.095025 12.565344 6.476611 1.159956 32 H 2.151139 2.100236 3.131391 8.554789 16.146894 33 H 2.151105 3.228110 2.128626 7.335944 14.520221 34 H 5.849462 4.196340 4.458590 4.074387 11.136485 35 H 7.391654 6.893320 6.574822 5.479046 10.800956 36 H 6.017840 4.873650 4.030570 2.576296 9.735619 37 H 10.051803 8.035422 8.076326 3.350236 7.729767 38 H 11.846151 9.956011 9.789013 4.091129 5.632954 39 H 13.942805 12.180180 11.882101 5.839034 3.491947 40 H 12.479175 11.273906 10.588508 4.862952 3.493083 41 H 10.062337 8.801794 8.150162 2.480963 5.648330 42 H 3.934215 3.308021 2.069235 4.966929 12.171471 43 H 4.155964 2.792336 2.085204 5.149537 12.512086 11 12 13 14 15 11 C 0.000000 12 C 2.093200 0.000000 13 C 3.481022 2.536741 0.000000 14 C 4.054506 3.612652 1.517840 0.000000 15 C 4.645647 4.114300 2.695744 1.577388 0.000000 16 C 5.022741 5.027736 3.891038 2.589657 1.476471 17 C 5.728366 5.713255 4.984775 3.826578 2.448481 18 C 6.292942 5.846758 5.306316 4.376083 2.812364 19 C 5.791616 4.944932 4.520749 3.905632 2.442101 20 C 4.865350 3.896873 3.187936 2.689687 1.467322 21 C 5.470362 4.785867 2.599133 1.467167 1.586473 22 C 6.606364 6.171981 3.887747 2.619463 2.679734 23 C 8.505349 8.404681 6.089231 4.792605 4.887779 24 C 8.791703 8.375984 6.050789 4.834703 4.713028 25 C 10.189130 9.646968 7.336457 6.189840 5.937992 26 C 11.279898 10.865242 8.500219 7.333212 7.179260 27 C 12.569536 12.058004 9.711219 8.584657 8.344794 28 C 12.872750 12.166301 9.906936 8.852478 8.463098 29 C 11.938177 11.099422 8.935714 7.939740 7.447836 30 C 10.575025 9.796141 7.606983 6.570267 6.118737 31 C 14.267812 13.502748 11.269002 10.247557 9.817097 32 H 1.080241 3.137408 4.463141 4.870758 5.412261 33 H 3.151315 1.079551 2.875801 4.062000 4.425159 34 H 5.110748 5.455502 4.160092 2.758283 2.217626 35 H 7.344707 6.893868 6.352800 5.386284 3.812875 36 H 5.942260 4.881175 2.756778 2.175344 2.211878 37 H 9.280252 9.329165 7.031023 5.733448 5.866066 38 H 11.216778 10.978724 8.584423 7.387143 7.378664 39 H 13.423798 12.994111 10.615886 9.476087 9.294656 40 H 12.359279 11.379017 9.330768 8.420099 7.826562 41 H 9.895983 8.990344 6.913067 5.949658 5.389093 42 H 4.146585 2.666704 1.086070 2.177752 2.915632 43 H 3.904365 3.175889 1.092813 2.119590 3.567146 16 17 18 19 20 16 C 0.000000 17 C 1.347013 0.000000 18 C 2.412432 1.446184 0.000000 19 C 2.783808 2.389213 1.353624 0.000000 20 C 2.439555 2.727921 2.346316 1.338913 0.000000 21 C 2.639088 3.741351 4.074376 3.659006 2.644538 22 C 3.098136 4.146479 4.665074 4.599594 3.857581 23 C 4.748971 5.607966 6.340009 6.639625 6.124035 24 C 4.809403 5.543637 5.970779 6.148825 5.719938 25 C 6.040926 6.588719 6.823548 7.025072 6.759299 26 C 7.158623 7.707392 8.051504 8.348660 8.088132 27 C 8.344273 8.780541 8.990143 9.289446 9.131964 28 C 8.571416 8.888122 8.870728 9.091451 9.043098 29 C 7.672986 7.947827 7.781654 7.900399 7.884193 30 C 6.366486 6.747137 6.681472 6.777194 6.654643 31 C 9.926307 10.165983 10.063030 10.287625 10.314568 32 H 5.547583 6.175095 6.865771 6.523185 5.705508 33 H 5.512910 6.113376 6.001590 4.919202 3.920730 34 H 1.082050 2.112245 3.396711 3.865779 3.430146 35 H 3.310037 2.181118 1.088788 2.160813 3.326641 36 H 3.477881 4.395213 4.393308 3.715556 2.709082 37 H 5.579844 6.384199 7.203215 7.608183 7.135639 38 H 7.262643 7.902400 8.425956 8.776088 8.434434 39 H 9.230056 9.676638 9.957063 10.306623 10.140547 40 H 8.130071 8.300097 7.946970 7.990531 8.072028 41 H 5.773662 6.113700 5.893154 5.864582 5.763501 42 H 4.309150 5.251118 5.278715 4.281634 2.975030 43 H 4.676246 5.872687 6.294018 5.558895 4.224389 21 22 23 24 25 21 C 0.000000 22 C 1.477329 0.000000 23 C 3.889223 2.423810 0.000000 24 C 3.612481 2.217090 1.367490 0.000000 25 C 4.864828 3.588831 2.539547 1.475933 0.000000 26 C 6.093782 4.721072 3.028387 2.508343 1.400615 27 C 7.279654 5.973841 4.409632 3.779562 2.421903 28 C 7.451670 6.309444 5.209108 4.270228 2.794424 29 C 6.492886 5.521990 4.950446 3.765428 2.422063 30 C 5.133216 4.137154 3.768406 2.486316 1.400062 31 C 8.829854 7.727398 6.620194 5.705426 4.229637 32 H 6.295449 7.319366 9.048541 9.453893 10.879171 33 H 5.003007 6.456209 8.792534 8.603228 9.779516 34 H 2.953480 3.063034 4.299730 4.663302 5.987363 35 H 4.923411 5.325342 6.754650 6.300154 6.963820 36 H 1.085130 2.130257 4.480272 3.914134 4.953276 37 H 4.931803 3.482817 1.080098 2.211372 2.943408 38 H 6.288243 4.840318 2.737433 2.738096 2.162747 39 H 8.220321 6.865122 5.070723 4.653150 3.404464 40 H 6.953962 6.157771 5.889764 4.632822 3.404749 41 H 4.484964 3.744566 4.035312 2.679169 2.147681 42 H 2.758853 4.154233 6.485943 6.219239 7.373019 43 H 3.082915 4.120037 6.095583 6.159883 7.451859 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408068 1.399817 0.000000 29 C 2.788463 2.425929 1.399172 0.000000 30 C 2.413261 2.788174 2.407834 1.386025 0.000000 31 C 3.719903 2.453866 1.435214 2.454159 3.720390 32 H 11.912833 13.227971 13.598343 12.712993 11.340651 33 H 11.050875 12.175494 12.169776 11.034500 9.786390 34 H 6.960547 8.219207 8.620567 7.867103 6.541918 35 H 8.145422 8.963251 8.751257 7.671493 6.704268 36 H 6.255147 7.325408 7.327909 6.258899 4.971225 37 H 2.922554 4.252529 5.282345 5.303575 4.304205 38 H 1.084259 2.131101 3.384618 3.872561 3.402079 39 H 2.146659 1.083920 2.157533 3.407889 3.872078 40 H 3.872503 3.408053 2.156954 1.084045 2.147474 41 H 3.392747 3.871448 3.392167 2.144482 1.083308 42 H 8.613465 9.736075 9.783910 8.717541 7.449437 43 H 8.518499 9.747286 10.032383 9.151075 7.833129 31 32 33 34 35 31 C 0.000000 32 H 15.005804 0.000000 33 H 13.458531 4.166984 0.000000 34 H 10.006971 5.504096 6.080865 0.000000 35 H 9.853118 7.879740 6.995907 4.191210 0.000000 36 H 8.646047 6.865147 4.864154 3.963009 5.178551 37 H 6.621964 9.745313 9.770881 5.004840 7.558320 38 H 4.582937 11.781739 11.257354 6.905176 8.589665 39 H 2.675690 14.045567 13.147772 9.024566 9.917495 40 H 2.676309 13.174806 11.220719 8.448210 7.758605 41 H 4.595884 10.705699 8.914609 6.104869 5.946216 42 H 11.092776 5.195701 2.573314 4.785295 6.272445 43 H 11.397369 4.810908 3.530619 4.753898 7.327031 36 37 38 39 40 36 H 0.000000 37 H 5.552206 0.000000 38 H 6.591473 2.279709 0.000000 39 H 8.314144 4.705901 2.453791 0.000000 40 H 6.590739 6.321168 4.956572 4.303199 0.000000 41 H 4.194841 4.776304 4.296273 4.955355 2.475330 42 H 2.491769 7.491311 8.824400 10.690178 8.997799 43 H 3.227704 6.971434 8.519128 10.597559 9.609823 41 42 43 41 H 0.000000 42 H 6.657788 0.000000 43 H 7.235673 1.775796 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258675 0.0643700 0.0619621 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09409 -24.85560 -24.84470 -19.30579 -14.56134 Alpha occ. eigenvalues -- -14.49916 -14.46908 -14.46481 -14.45870 -10.41607 Alpha occ. eigenvalues -- -10.41034 -10.39758 -10.39043 -10.38104 -10.37061 Alpha occ. eigenvalues -- -10.36292 -10.36277 -10.36096 -10.35532 -10.35326 Alpha occ. eigenvalues -- -10.35321 -10.34303 -10.33964 -10.33855 -10.33076 Alpha occ. eigenvalues -- -10.33001 -10.32838 -10.32264 -10.31883 -10.28772 Alpha occ. eigenvalues -- -8.11277 -6.06195 -6.05812 -6.05511 -1.34186 Alpha occ. eigenvalues -- -1.33357 -1.20697 -1.17606 -1.08843 -1.02528 Alpha occ. eigenvalues -- -1.01958 -1.01052 -0.98456 -0.96347 -0.95068 Alpha occ. eigenvalues -- -0.91496 -0.90938 -0.86918 -0.86479 -0.85833 Alpha occ. eigenvalues -- -0.85156 -0.82032 -0.76117 -0.74596 -0.73975 Alpha occ. eigenvalues -- -0.72351 -0.72120 -0.71729 -0.70564 -0.67764 Alpha occ. eigenvalues -- -0.66423 -0.65579 -0.65314 -0.64359 -0.63049 Alpha occ. eigenvalues -- -0.62826 -0.61167 -0.60417 -0.58649 -0.58253 Alpha occ. eigenvalues -- -0.57459 -0.56682 -0.56074 -0.55633 -0.55276 Alpha occ. eigenvalues -- -0.54207 -0.53510 -0.53230 -0.52608 -0.52517 Alpha occ. eigenvalues -- -0.52269 -0.51041 -0.50528 -0.49851 -0.49579 Alpha occ. eigenvalues -- -0.49052 -0.47698 -0.46868 -0.46708 -0.46368 Alpha occ. eigenvalues -- -0.45622 -0.45312 -0.44438 -0.44264 -0.42343 Alpha occ. eigenvalues -- -0.41669 -0.41134 -0.38707 -0.38183 -0.38054 Alpha occ. eigenvalues -- -0.37553 -0.36864 -0.36297 -0.35407 -0.35001 Alpha occ. eigenvalues -- -0.32867 -0.30865 -0.28995 Alpha virt. eigenvalues -- -0.03680 -0.00181 0.03410 0.05231 0.06538 Alpha virt. eigenvalues -- 0.08142 0.09676 0.10466 0.10821 0.11536 Alpha virt. eigenvalues -- 0.13527 0.15227 0.16630 0.17487 0.18083 Alpha virt. eigenvalues -- 0.18486 0.19554 0.20372 0.20905 0.21510 Alpha virt. eigenvalues -- 0.21969 0.22764 0.23181 0.24110 0.24216 Alpha virt. eigenvalues -- 0.24513 0.25261 0.25927 0.26244 0.27219 Alpha virt. eigenvalues -- 0.27527 0.27971 0.28335 0.29026 0.31090 Alpha virt. eigenvalues -- 0.31227 0.32178 0.32428 0.32794 0.33304 Alpha virt. eigenvalues -- 0.34922 0.35480 0.37213 0.37681 0.38189 Alpha virt. eigenvalues -- 0.40084 0.40523 0.40825 0.42418 0.43274 Alpha virt. eigenvalues -- 0.43478 0.44775 0.45942 0.47207 0.47699 Alpha virt. eigenvalues -- 0.48310 0.49999 0.51199 0.52952 0.54145 Alpha virt. eigenvalues -- 0.55047 0.56108 0.57383 0.57683 0.57803 Alpha virt. eigenvalues -- 0.58750 0.59301 0.59673 0.60398 0.61069 Alpha virt. eigenvalues -- 0.61776 0.61971 0.62166 0.62850 0.62970 Alpha virt. eigenvalues -- 0.63519 0.63784 0.64114 0.65060 0.65524 Alpha virt. eigenvalues -- 0.66136 0.66361 0.66811 0.67287 0.67516 Alpha virt. eigenvalues -- 0.68123 0.68423 0.68555 0.69941 0.70498 Alpha virt. eigenvalues -- 0.71096 0.71250 0.72589 0.72983 0.73061 Alpha virt. eigenvalues -- 0.73464 0.73826 0.74429 0.74769 0.75772 Alpha virt. eigenvalues -- 0.76016 0.76972 0.77621 0.78629 0.79272 Alpha virt. eigenvalues -- 0.80156 0.80374 0.81993 0.82341 0.83864 Alpha virt. eigenvalues -- 0.84230 0.84683 0.85764 0.86321 0.86664 Alpha virt. eigenvalues -- 0.86806 0.87595 0.87774 0.88003 0.89492 Alpha virt. eigenvalues -- 0.90297 0.90927 0.91100 0.91346 0.92134 Alpha virt. eigenvalues -- 0.92512 0.92851 0.93286 0.94051 0.94260 Alpha virt. eigenvalues -- 0.94711 0.95064 0.95817 0.96492 0.97251 Alpha virt. eigenvalues -- 0.97666 0.98729 0.99607 1.00052 1.00846 Alpha virt. eigenvalues -- 1.01135 1.02167 1.02946 1.04031 1.05043 Alpha virt. eigenvalues -- 1.06390 1.07030 1.07858 1.08263 1.08986 Alpha virt. eigenvalues -- 1.10027 1.11139 1.11525 1.12074 1.13068 Alpha virt. eigenvalues -- 1.15765 1.18188 1.18907 1.19090 1.19422 Alpha virt. eigenvalues -- 1.21608 1.22818 1.23284 1.25084 1.26236 Alpha virt. eigenvalues -- 1.27594 1.27870 1.28536 1.29245 1.30364 Alpha virt. eigenvalues -- 1.31202 1.31695 1.33418 1.33552 1.35584 Alpha virt. eigenvalues -- 1.36890 1.37751 1.39098 1.39640 1.40159 Alpha virt. eigenvalues -- 1.41638 1.42474 1.42647 1.43310 1.44321 Alpha virt. eigenvalues -- 1.44977 1.45327 1.45939 1.46033 1.47708 Alpha virt. eigenvalues -- 1.48277 1.49330 1.49669 1.50451 1.50916 Alpha virt. eigenvalues -- 1.51377 1.53296 1.53566 1.55171 1.56475 Alpha virt. eigenvalues -- 1.57173 1.57659 1.59390 1.59630 1.59935 Alpha virt. eigenvalues -- 1.60107 1.60895 1.61242 1.62275 1.64556 Alpha virt. eigenvalues -- 1.66316 1.69324 1.71049 1.73144 1.73533 Alpha virt. eigenvalues -- 1.73944 1.75041 1.76676 1.79518 1.80264 Alpha virt. eigenvalues -- 1.80696 1.81844 1.83306 1.83572 1.85184 Alpha virt. eigenvalues -- 1.85712 1.86892 1.88010 1.88501 1.88869 Alpha virt. eigenvalues -- 1.89243 1.90209 1.91121 1.91356 1.93449 Alpha virt. eigenvalues -- 1.94716 1.95285 1.95934 1.96468 1.97922 Alpha virt. eigenvalues -- 1.98233 1.99783 1.99845 2.00746 2.01076 Alpha virt. eigenvalues -- 2.01837 2.02314 2.02671 2.03836 2.04809 Alpha virt. eigenvalues -- 2.05071 2.05466 2.06085 2.06933 2.08003 Alpha virt. eigenvalues -- 2.08472 2.09032 2.09795 2.10546 2.11668 Alpha virt. eigenvalues -- 2.12550 2.14355 2.14781 2.15402 2.16674 Alpha virt. eigenvalues -- 2.18086 2.18858 2.19481 2.20200 2.20589 Alpha virt. eigenvalues -- 2.22111 2.23294 2.24067 2.25950 2.26411 Alpha virt. eigenvalues -- 2.28036 2.28231 2.29601 2.30892 2.32318 Alpha virt. eigenvalues -- 2.33726 2.34727 2.35641 2.36230 2.36554 Alpha virt. eigenvalues -- 2.37042 2.38237 2.38642 2.39001 2.40807 Alpha virt. eigenvalues -- 2.41900 2.44046 2.44257 2.45441 2.46601 Alpha virt. eigenvalues -- 2.47200 2.47839 2.48641 2.49203 2.49763 Alpha virt. eigenvalues -- 2.50793 2.52428 2.53288 2.53754 2.55356 Alpha virt. eigenvalues -- 2.55831 2.56562 2.57146 2.57820 2.58062 Alpha virt. eigenvalues -- 2.58883 2.61256 2.61682 2.62086 2.64533 Alpha virt. eigenvalues -- 2.65205 2.65992 2.66304 2.67452 2.67566 Alpha virt. eigenvalues -- 2.68233 2.69091 2.70202 2.70652 2.70785 Alpha virt. eigenvalues -- 2.72060 2.72865 2.73154 2.74944 2.75566 Alpha virt. eigenvalues -- 2.75877 2.77158 2.78236 2.78668 2.81658 Alpha virt. eigenvalues -- 2.82165 2.83778 2.84911 2.85667 2.87198 Alpha virt. eigenvalues -- 2.88581 2.91027 2.91679 2.91791 2.93536 Alpha virt. eigenvalues -- 2.94413 2.95422 2.97919 2.98476 3.01108 Alpha virt. eigenvalues -- 3.03236 3.05107 3.05785 3.10510 3.12625 Alpha virt. eigenvalues -- 3.13473 3.13809 3.14251 3.17408 3.18340 Alpha virt. eigenvalues -- 3.20533 3.24263 3.26410 3.27394 3.27992 Alpha virt. eigenvalues -- 3.34204 3.34819 3.35242 3.38928 3.45170 Alpha virt. eigenvalues -- 3.48245 3.49420 3.51458 3.54181 3.56158 Alpha virt. eigenvalues -- 3.58499 3.60688 3.61604 3.65367 3.68940 Alpha virt. eigenvalues -- 3.85991 3.92747 4.04782 4.10088 4.13268 Alpha virt. eigenvalues -- 4.14389 4.16088 4.20036 4.21474 4.23721 Alpha virt. eigenvalues -- 4.24086 4.25441 4.27436 4.30819 4.35997 Alpha virt. eigenvalues -- 4.39049 4.44571 4.46036 4.48455 4.50964 Alpha virt. eigenvalues -- 4.51326 4.52576 4.54942 4.63424 4.72347 Alpha virt. eigenvalues -- 4.78044 4.80111 4.86625 4.99674 5.20422 Alpha virt. eigenvalues -- 5.52821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.294652 -0.000007 0.000000 0.010806 -0.000205 0.000000 2 F -0.000007 9.098023 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.108582 0.000012 0.000007 -0.000070 4 O 0.010806 -0.000000 0.000012 8.163365 0.290382 -0.000017 5 H -0.000205 0.000000 0.000007 0.290382 0.319664 0.000281 6 N 0.000000 0.000000 -0.000070 -0.000017 0.000281 6.740788 7 N 0.000018 -0.000000 -0.000025 -0.022210 0.058100 -0.065816 8 N -0.000007 0.000000 -0.003791 -0.003446 -0.006351 -0.076389 9 N -0.084531 0.000000 -0.000000 0.000077 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000010 0.000370 -0.000459 0.463927 12 C 0.000000 -0.000000 0.005103 -0.000255 0.000950 0.513312 13 C 0.000403 0.000000 0.001974 -0.044450 -0.006843 0.004677 14 C -0.000245 -0.000013 -0.003700 0.256242 -0.026227 -0.000287 15 C -0.001382 0.003050 -0.059755 -0.051069 -0.003243 -0.000066 16 C 0.001413 -0.041102 0.001485 0.000706 0.000670 -0.000000 17 C 0.000491 0.278130 0.000098 0.001013 -0.000013 0.000000 18 C -0.000000 -0.039519 0.002181 -0.000023 -0.000001 -0.000000 19 C -0.000024 0.003769 -0.039781 -0.000020 -0.000003 0.000001 20 C -0.000185 0.000028 0.261344 0.001163 0.000080 -0.000011 21 C -0.067970 -0.000000 0.002495 -0.041140 0.006090 0.000003 22 C 0.318293 0.000001 0.000020 -0.002956 0.000025 -0.000000 23 C 0.291105 0.000000 0.000000 0.000363 -0.000002 0.000000 24 C -0.072137 -0.000000 0.000000 0.000006 -0.000000 0.000000 25 C 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-0.003694 0.000000 41 H -0.000008 -0.000116 0.000013 -0.003694 0.517129 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485800 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017994 43 1 S 0.000054 2 F -0.000000 3 F 0.000285 4 O 0.000063 5 H 0.000120 6 N -0.000134 7 N 0.000246 8 N -0.040496 9 N -0.000002 10 N 0.000000 11 C 0.000106 12 C 0.000903 13 C 0.389110 14 C -0.041194 15 C 0.004938 16 C -0.000070 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000082 21 C -0.003599 22 C -0.000048 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000006 34 H -0.000007 35 H -0.000000 36 H 0.000488 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017994 43 H 0.501486 Mulliken charges: 1 1 S 0.327251 2 F -0.301741 3 F -0.288154 4 O -0.569668 5 H 0.366951 6 N -0.516617 7 N -0.334762 8 N -0.262811 9 N -0.491030 10 N -0.518286 11 C 0.210294 12 C 0.272246 13 C -0.112325 14 C 0.318741 15 C -0.145103 16 C -0.143039 17 C 0.336886 18 C -0.178894 19 C -0.175257 20 C 0.350301 21 C -0.162867 22 C 0.092543 23 C -0.389323 24 C 0.254700 25 C 0.069955 26 C -0.160106 27 C -0.121168 28 C 0.043314 29 C -0.116331 30 C -0.150217 31 C 0.267702 32 H 0.181607 33 H 0.206020 34 H 0.178078 35 H 0.172164 36 H 0.214543 37 H 0.205086 38 H 0.158236 39 H 0.175499 40 H 0.174406 41 H 0.163267 42 H 0.192239 43 H 0.205668 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.327251 2 F -0.301741 3 F -0.288154 4 O -0.202717 6 N -0.516617 7 N -0.334762 8 N -0.262811 9 N -0.491030 10 N -0.518286 11 C 0.391902 12 C 0.478266 13 C 0.285582 14 C 0.318741 15 C -0.145103 16 C 0.035039 17 C 0.336886 18 C -0.006730 19 C -0.175257 20 C 0.350301 21 C 0.051676 22 C 0.092543 23 C -0.184237 24 C 0.254700 25 C 0.069955 26 C -0.001871 27 C 0.054331 28 C 0.043314 29 C 0.058075 30 C 0.013050 31 C 0.267702 Electronic spatial extent (au): = 100027.6057 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8523 Y= -5.9750 Z= -2.6743 Tot= 7.5955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -153.5965 YY= -264.7139 ZZ= -292.7997 XY= 27.7526 XZ= 37.4992 YZ= -76.4904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 83.4402 YY= -27.6772 ZZ= -55.7630 XY= 27.7526 XZ= 37.4992 YZ= -76.4904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -922.0220 YYY= -5035.8193 ZZZ= -6227.3878 XYY= -173.1727 XXY= -1154.0871 XXZ= -1061.5396 XZZ= -64.5317 YZZ= -2982.8289 YYZ= -2204.2570 XYZ= 326.3751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7168.8746 YYYY= -74133.4268 ZZZZ= -115724.2833 XXXY= -6550.2212 XXXZ= -3679.0024 YYYX= -6779.6212 YYYZ= -38739.1152 ZZZX= -1422.0949 ZZZY= -58758.7753 XXYY= -10413.7854 XXZZ= -12124.7348 YYZZ= -39927.4058 XXYZ= -8069.2808 YYXZ= 1165.1339 ZZXY= 292.0899 N-N= 2.863845462180D+03 E-N=-9.833570616912D+03 KE= 1.741405206596D+03 A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Mar 30 17:06:41 2023. Job cpu time: 1 days 17 hours 51 minutes 33.4 seconds. Elapsed time: 0 days 10 hours 28 minutes 40.4 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1